Science.gov

Sample records for air chemistry models

  1. Air Composition and Chemistry

    NASA Astrophysics Data System (ADS)

    Brimblecombe, Peter

    1996-01-01

    This book is about the atmosphere and humanity's influence on it. For this new edition, Brimblecombe has rewritten and updated much of the book. In the early chapters, he discusses the geochemical, biological and maritime sources of the trace gases. Next, he examines the chemistry of atmospheric gases, suspended particles, and rainfall. After dealing with the natural atmosphere, he examines the sources of air pollution and its effects, with all scenarios updated from the last edition. Scenarios include decline in health, damage to plants and animals, indoor pollution, and acid rain. The final chapters, also revised, are concerned with the chemistry and evolution of the atmospheres of the planets of the solar system. Students with an interest in chemistry and the environmental sciences will find this book highly valuable.

  2. Coupling dynamics and chemistry in the air pollution modelling of street canyons: A review.

    PubMed

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

    2016-07-01

    Air pollutants emitted from vehicles in street canyons may be reactive, undergoing mixing and chemical processing before escaping into the overlying atmosphere. The deterioration of air quality in street canyons occurs due to combined effects of proximate emission sources, dynamical processes (reduced dispersion) and chemical processes (evolution of reactive primary and formation of secondary pollutants). The coupling between dynamics and chemistry plays a major role in determining street canyon air quality, and numerical model approaches to represent this coupling are reviewed in this article. Dynamical processes can be represented by Computational Fluid Dynamics (CFD) techniques. The choice of CFD approach (mainly the Reynolds-Averaged Navier-Stokes (RANS) and Large-Eddy Simulation (LES) models) depends on the computational cost, the accuracy required and hence the application. Simplified parameterisations of the overall integrated effect of dynamics in street canyons provide capability to handle relatively complex chemistry in practical applications. Chemical processes are represented by a chemical mechanism, which describes mathematically the chemical removal and formation of primary and secondary species. Coupling between these aspects needs to accommodate transport, dispersion and chemical reactions for reactive pollutants, especially fast chemical reactions with time scales comparable to or shorter than those of typical turbulent eddies inside the street canyon. Different approaches to dynamical and chemical coupling have varying strengths, costs and levels of accuracy, which must be considered in their use for provision of reference information concerning urban canopy air pollution to stakeholders considering traffic and urban planning policies. PMID:27149146

  3. Seamless Meteorology-Chemistry Modelling: Status and Relevance for Numerical Weather Prediction, Air Quality and Climate Research

    NASA Astrophysics Data System (ADS)

    Baklanov, Alexander; EuMetChem Team

    2015-04-01

    Online coupled meteorology atmospheric chemistry models have undergone a rapid evolution in recent years. Although mainly developed by the air quality modelling community, these models are also of interest for numerical weather prediction and climate modelling as they can consider not only the effects of meteorology on air quality, but also the potentially important effects of atmospheric composition on weather. Two ways of online coupling can be distinguished: online integrated and online access coupling. Online integrated models simulate meteorology and chemistry over the same grid in one model using one main timestep for integration. Online access models use independent meteorology and chemistry modules that might even have different grids, but exchange meteorology and chemistry data on a regular and frequent basis. This paper is an overall outcome of the European COST Action ES1004: European Framework for Online Integrated Air Quality and Meteorology Modelling (EuMetChem) and conclusions from the recently organized Symposium on Coupled Chemistry-Meteorology/Climate Modelling: Status and Relevance for Numerical Weather Prediction, Air Quality and Climate Research. It offers a review of the current research status of online coupled meteorology and atmospheric chemistry modelling, a survey of processes relevant to the interactions between atmospheric physics, dynamics and composition; and highlights selected scientific issues and emerging challenges that require proper consideration to improve the reliability and usability of these models for the three scientific communities: air quality, numerical meteorology modelling (including weather prediction) and climate modelling. It presents a synthesis of scientific progress and provides recommendations for future research directions and priorities in the development, application and evaluation of online coupled models.

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

    NASA Astrophysics Data System (ADS)

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

    2016-09-01

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

  5. Comparing three vegetation monoterpene emission models to measured gas concentrations with a model of meteorology, air chemistry and chemical transport

    NASA Astrophysics Data System (ADS)

    Smolander, S.; He, Q.; Mogensen, D.; Zhou, L.; Bäck, J.; Ruuskanen, T.; Noe, S.; Guenther, A.; Aaltonen, H.; Kulmala, M.; Boy, M.

    2013-11-01

    Biogenic volatile organic compounds (BVOCs) are essential in atmospheric chemistry because of their chemical reactions that produce and destroy tropospheric ozone, their effects on aerosol formation and growth, and their potential influence on global warming. As one of the important BVOC groups, monoterpenes have been a focus of scientific attention in atmospheric research. Detailed regional measurements and model estimates are needed to study emission potential and the monoterpene budget on a global scale. Since the use of empirical measurements for upscaling is limited by many physical and biological factors such as genetic variation, temperature and light, water availability, seasonal changes, and environmental stresses, comprehensive inventories over larger areas are difficult to obtain. We applied the boundary layer-chemistry-transport model SOSA to investigate Scots pine (Pinus sylvestris) monoterpene emissions in a boreal coniferous forest at the SMEAR II site, Southern Finland. SOSA was applied to simulate monoterpene emissions with three different emission modules: the semi-empirical G95, MEGAN 2.04 with improved descriptions of temperature and light responses and including also carbonyl emissions, and a process-based model SIM-BIM. For the first time, the emission models included seasonal and diurnal variations in both quantity and chemical species of emitted monoterpenes, based on parameterizations obtained from field measurements. Results indicate that modelling and observations agreed reasonably well, and that the model can be used for investigating regional air chemistry questions related to monoterpenes. The predominant modelled monoterpene concentrations, α-pinene and Δ3-carene, are consistent with observations.

  6. Implementation of REDIM reduced chemistry to model an axisymmetric laminar diffusion methane-air flame

    NASA Astrophysics Data System (ADS)

    Henrique de Almeida Konzen, Pedro; Richter, Thomas; Riedel, Uwe; Maas, Ulrich

    2011-06-01

    The goal of this work is to analyze the use of automatically reduced chemistry by the Reaction-Diffusion Manifold (REDIM) method in simulating axisymmetric laminar coflow diffusion flames. Detailed chemical kinetic models are usually computationally prohibitive for simulating complex reacting flows, and therefore reduced models are required. Automatic reduction model approaches usually exploit the natural multi-scale structure of combustion systems. The novel REDIM approach applies the concept of invariant manifolds to treat also the influence of the transport processes on the reduced model, which overcomes a fundamental problem of model reduction in neglecting the coupling of molecular transport with thermochemical processes. We have considered a previously well studied atmospheric pressure nitrogen-diluted methane-air flame as a test case to validate the methodology presented here. First, one-dimensional and two-dimensional REDIMs were computed and tabulated in lookup tables. Then, the full set of governing equations are projected on the REDIM and implemented in the object-oriented C++ Gascoigne code with a new add-on library to deal with the REDIM tables. The projected set of governing equations have been discretized by the Finite Element Method (FEM) and solved by a GMRES iteration preconditioned by a geometric multigrid method. Local grid refinement, adaptive mesh and parallelization are applied to ensure efficiency and precision. The numerical results obtained using the REDIM approach have shown very good agreement with detailed numerical simulations and experimental data.

  7. Atmospheric Chemistry and Air Pollution

    DOE PAGES

    Gaffney, Jeffrey S.; Marley, Nancy A.

    2003-01-01

    Atmospheric chemistry is an important discipline for understanding air pollution and its impacts. This mini-review gives a brief history of air pollution and presents an overview of some of the basic photochemistry involved in the production of ozone and other oxidants in the atmosphere. Urban air quality issues are reviewed with a specific focus on ozone and other oxidants, primary and secondary aerosols, alternative fuels, and the potential for chlorine releases to amplify oxidant chemistry in industrial areas. Regional air pollution issues such as acid rain, long-range transport of aerosols and visibility loss, and the connections of aerosols to ozonemore » and peroxyacetyl nitrate chemistry are examined. Finally, the potential impacts of air pollutants on the global-scale radiative balances of gases and aerosols are discussed briefly.« less

  8. Atmospheric chemistry and air pollution.

    PubMed

    Gaffney, Jeffrey S; Marley, Nancy A

    2003-04-07

    Atmospheric chemistry is an important discipline for understanding air pollution and its impacts. This mini-review gives a brief history of air pollution and presents an overview of some of the basic photochemistry involved in the production of ozone and other oxidants in the atmosphere. Urban air quality issues are reviewed with a specific focus on ozone and other oxidants, primary and secondary aerosols, alternative fuels, and the potential for chlorine releases to amplify oxidant chemistry in industrial areas. Regional air pollution issues such as acid rain, long-range transport of aerosols and visibility loss, and the connections of aerosols to ozone and peroxyacetyl nitrate chemistry are examined. Finally, the potential impacts of air pollutants on the global-scale radiative balances of gases and aerosols are discussed briefly.

  9. Comparing three vegetation monoterpene emission models to measured gas concentrations with a model of meteorology, air chemistry and chemical transport

    NASA Astrophysics Data System (ADS)

    Smolander, S.; He, Q.; Mogensen, D.; Zhou, L.; Bäck, J.; Ruuskanen, T.; Noe, S.; Guenther, A.; Aaltonen, H.; Kulmala, M.; Boy, M.

    2014-10-01

    Biogenic volatile organic compounds (BVOCs) are essential in atmospheric chemistry because of their chemical reactions that produce and destroy tropospheric ozone, their effects on aerosol formation and growth, and their potential influence on global warming. As one of the important BVOC groups, monoterpenes have been a focus of scientific attention in atmospheric research. Detailed regional measurements and model estimates are needed to study emission potential and the monoterpene budget on a global scale. Since the use of empirical measurements for upscaling is limited by many physical and biological factors, such as genetic variation, temperature and light, water availability, seasonal changes, and environmental stresses, comprehensive inventories over larger areas are difficult to obtain. We applied the boundary-layer-chemistry-transport model SOSA (model to Simulate the concentrations of Organic vapours and Sulphuric Acid) to investigate Scots pine (Pinus sylvestris) monoterpene emissions in a boreal coniferous forest at the SMEAR (Station for Measuring forest Ecosystem-Atmosphere Relations) II site, southern Finland. SOSA was applied to simulate monoterpene emissions with three different emission modules: the semiempirical G95, MEGAN (Model of Emissions of Gases and Aerosols from Nature) 2.04 with improved descriptions of temperature and light responses and including also carbonyl emissions, and a process-based model SIM-BIM (Seasonal Isoprenoid synthase Model - Biochemical Isoprenoid biosynthesis Model). For the first time, the emission models included seasonal and diurnal variations in both quantity and chemical species of emitted monoterpenes, based on parameterizations obtained from field measurements. Results indicate that modelling and observations agreed reasonably well and that the model can be used for investigating regional air chemistry questions related to monoterpenes. The predominant modelled monoterpene concentrations, α-pinene and Δ3-carene

  10. Improving the Representation of Near Source and Downwind Smoke Plume Chemistry in Regional and Global Air Quality Models

    NASA Astrophysics Data System (ADS)

    Alvarado, M. J.; Lonsdale, C. R.; Yokelson, R. J.; Travis, K.; Lin, J. C.; McNeill, V. F.; Blake, D. R.; Griffith, D. W. T.; Johnson, T. J.; Kreidenweis, S. M.; Lee, T.; May, A.; McMeeking, G. R.; Meinardi, S.; Simpson, I. J.; Sullivan, A.; Urbanski, S. P.; Weise, D.

    2015-12-01

    The complex photochemistry within a biomass burning smoke plume can cause large changes in the concentration, size distribution, composition, and optical properties of the fine particles (PM2.5) emitted by the fires, as well as significant formation of ozone (O3) and organic nitrate species like peroxyacetyl nitrate (PAN). The Aerosol Simulation Program (ASP) is designed to simulate this chemical evolution of biomass burning plumes under a wide variety of conditions, and can be used to parameterize this chemistry in regional and global air quality models. Here we present ASP simulations of the evolution of biomass burning aerosol from South Carolina prescribed fires in October and November of 2011. This data set contains more detailed measurements of the non-methane organic compounds (NMOCs) in the smoke than the data sets previously used to develop and test ASP, allowing for a more detailed evaluation of the model's gas- and particle-phase chemistry. We also assess the potential impact of secondary organic aerosol (SOA) from glyoxal and isoprene epoxydiols (IEPOX) on the growth of biomass burning aerosols by incorporating the simpleGAMMA (Gas-Aerosol Model for Mechanism Analysis) model into ASP. Finally, we will discuss our efforts to use the ASP model to build a sub-grid scale parameterization of the near-source chemistry of biomass burning plumes for use in regional and global air quality models, using examples from the global chemical transport model GEOS-Chem and the stochastic Lagrangian air quality model STILT-Chem.

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

    NASA Astrophysics Data System (ADS)

    Terrenoire, E.; Bessagnet, B.; Rouïl, L.; Tognet, F.; Pirovano, G.; Létinois, L.; Beauchamp, M.; Colette, A.; Thunis, P.; Amann, M.; Menut, L.

    2015-01-01

    A modified version of CHIMERE 2009, including new methodologies in emissions modelling and an urban correction, is used to perform a simulation at high resolution (0.125° × 0.0625°) over Europe for the year 2009. The model reproduces the temporal variability of NO2, O3, PM10, PM2.5 better at rural (RB) than urban (UB) background stations, with yearly correlation values for the different pollutants ranging between 0.62 and 0.77 at RB sites and between 0.52 and 0.73 at UB sites. Also, the fractional biases (FBs) show that the model performs slightly better at RB sites than at UB sites for NO2 (RB = -33.9%, UB = -53.6%), O3 (RB = 20.1%, UB = 25.2%) and PM10 (RB = -5.50%, UB = -20.1%). The difficulties for the model in reproducing NO2 concentrations can be attributed to the general underestimation of NOx emissions as well as to the adopted horizontal resolution, which represents only partially the spatial gradient of the emissions over medium-size and small cities. The overestimation of O3 by the model is related to the NO2 underestimation and the overestimated O3 concentrations of the lateral boundary conditions. At UB sites, CHIMERE reproduces PM2.5 better than PM10. This is primarily the result of an underestimation of coarse particulate matter (PM) associated with uncertainties in secondary organic aerosol (SOA) chemistry and its precursor emissions (Po valley and Mediterranean basin), dust (south of Spain) and sea salt (western Europe). The results suggest that future work should focus on the development of national bottom-up emission inventories including a better account for semi-volatile organic compounds and their conversion to SOA, the improvement of the CHIMERE urban parameterization, the introduction into CHIMERE of the coarse nitrate chemistry and an advanced parameterization accounting for windblown dust emissions.

  12. Flamelet modelling of propane--air chemistry in turbulent non-premixed combustion

    SciTech Connect

    Askari-Sardhai, A.; Liew, S.K.; Moss, J.B.

    1985-01-01

    This short paper describes the application of the flamelet modelling approach to the prediction of the species concentration field in a turbulent propane-air flame. The structure of the laminar flamelet, the microscopic element in the model, is computed using a semi-global expression for fuel disappearance in conjunction with an established reaction scheme for the oxidation of CO and H/sub 2/. Detailed predictions for a turbulent jet-flame are compared with available experimental data. The significant measure of non-equilibrium which the flamelet introduces leads to substantial improvements in the prediction of CO, H/sub 2/, and C/sub 3/H/sub 8/ mass fractions in comparison with the simplest alternative model, that of full chemical equilibrium.

  13. Turbine Chemistry Modeling

    NASA Technical Reports Server (NTRS)

    Liu, Nan-Suey; Wey, Thomas

    2001-01-01

    Many of the engine exhaust species resulting in significant environmental impact exist in trace amounts. Recent research, e.g., conducted at MIT-AM, has pointed to the intra-engine environment as a possible site for important trace chemistry activity. In addition, the key processes affecting the trace species activity occurring downstream in the air passages of the turbine and exhaust nozzle are not well understood. Most recently, an effort has been initiated at NASA Glenn Research Center under the UEET Program to evaluate and further develop CFD-based technology for modeling and simulation of intra-engine trace chemical changes relevant to atmospheric effects of pollutant emissions from aircraft engines. This presentation will describe the current effort conducted at Glenn; some preliminary results relevant to the trace species chemistry in a turbine passage will also be presented to indicate the progress to date.

  14. New framework for extending cloud chemistry in the Community Multiscale Air Quality (CMAQ) modeling

    EPA Science Inventory

    Clouds and fogs significantly impact the amount, composition, and spatial distribution of gas and particulate atmospheric species, not least of which through the chemistry that occurs in cloud droplets. Atmospheric sulfate is an important component of fine aerosol mass and in an...

  15. Calculating Air Quality and Climate Co-Benefits Metrics from Adjoint Elasticities in Chemistry-Climate Models

    NASA Astrophysics Data System (ADS)

    Spak, S.; Henze, D. K.; Carmichael, G. R.

    2013-12-01

    The science and policy communities both need common metrics that clearly, comprehensively, and intuitively communicate the relative sensitivities of air quality and climate to emissions control strategies, include emissions and process uncertainties, and minimize the range of error that is transferred to the metric. This is particularly important because most emissions control policies impact multiple short-lived climate forcing agents, and non-linear climate and health responses in space and time limit the accuracy and policy value of simple emissions-based calculations. Here we describe and apply new second-order elasticity metrics to support the direct comparison of emissions control policies for air quality and health co-benefits analyses using adjoint chemical transport and chemistry-climate models. Borrowing an econometric concept, the simplest elasticities in the atmospheric system are the percentage changes in concentrations due to a percentage change in the emissions. We propose a second-order elasticity metric, the Emissions Reduction Efficiency, which supports comparison across compounds, to long-lived climate forcing agents like CO2, and to other air quality impacts, at any temporal or spatial scale. These adjoint-based metrics (1) possess a single uncertainty range; (2) allow for the inclusion of related health and other impacts effects within the same framework; (3) take advantage of adjoint and forward sensitivity models; and (4) are easily understood. Using global simulations with the adjoint of GEOS-Chem, we apply these metrics to identify spatial and sectoral variability in the climate and health co-benefits of sectoral emissions controls on black carbon, sulfur dioxide, and PM2.5. We find spatial gradients in optimal control strategies on every continent, along with differences among megacities.

  16. Comparing three vegetation monoterpene emission models to measured gas concentrations with a model of meteorology, air chemistry and chemical transport

    SciTech Connect

    Smolander, S.; He, Q.; Mogensen, Ditte; Zhou, L.; Back, J.; Ruuskanen, T.; Noe, S.; Guenther, Alex B.; Aaltonen, H.; Kulmala, M.; Boy, Michael

    2014-10-07

    Biogenic volatile organic compounds (BVOCs) are essential in atmospheric chemistry because of their chemical reactions that produce and destroy tropospheric ozone, their effects on aerosol formation and growth, and their potential influence on global warming. As one of the important BVOC groups, monoterpenes have been a focus of scientific attention in atmospheric research. Detailed regional measurements and model estimates are needed to study emission potential and the monoterpene budget on a global scale. Since the use of empirical measurements for upscaling is limited by many physical and biological factors such as genetic variation, temperature and light, water availability, seasonal changes, and environmental stresses, comprehensive inventories over larger areas are difficult to obtain.

  17. Radially and temporally resolved electric field of positive streamers in air and modelling of the induced plasma chemistry

    NASA Astrophysics Data System (ADS)

    Hoder, T.; Šimek, M.; Bonaventura, Z.; Prukner, V.; Gordillo-Vázquez, F. J.

    2016-08-01

    The initial stages of transient luminous events (TLEs) occurring in the upper atmosphere of the Earth are, in a certain pressure range, controlled by the streamer mechanism. This paper presents the results of the first laboratory experiments to study the TLE streamer phenomena under conditions close to those of the upper atmosphere. Spectrally and highly spatiotemporally resolved emissions originating from radiative states {{\\text{N}}2}≤ft({{\\text{C}}3}{{\\Pi}u}\\right) (second positive system) and \\text{N}2+≤ft({{\\text{B}}2}Σu+\\right) (first negative system) have been recorded from the positive streamer discharge. Periodic ionizing events were generated in a barrier discharge arrangement at a pressure of 4 torr of synthetic air, i.e. simulating the pressure conditions at altitudes of ≃37 km. Employing Abel inversion on the radially scanned streamer emission and a 2D fitting procedure, access was obtained to the local spectral signatures within the over 106  m s‑1 fast propagating streamers. The reduced electric field strength distribution within the streamer head was determined from the ratio of the \\text{N}2+/{{\\text{N}}2} band intensities with peak values up to 500 Td and overall duration of about 10 ns. The 2D profiles of the streamer head electric fields were used as an experimentally obtained input for kinetic simulations of the streamer-induced air plasma chemistry. The radial and temporal computed distribution of the ground vibrational levels of the radiative states involved in the radiative transitions analyzed (337.1 nm and 391.5 nm), atomic oxygen, nitrogen, nitric oxide and ozone concentrations are vizualized and discussed in comparison with available models of the streamer phase of Blue Jet discharges in the stratosphere.

  18. Radially and temporally resolved electric field of positive streamers in air and modelling of the induced plasma chemistry

    NASA Astrophysics Data System (ADS)

    Hoder, T.; Šimek, M.; Bonaventura, Z.; Prukner, V.; Gordillo-Vázquez, F. J.

    2016-08-01

    The initial stages of transient luminous events (TLEs) occurring in the upper atmosphere of the Earth are, in a certain pressure range, controlled by the streamer mechanism. This paper presents the results of the first laboratory experiments to study the TLE streamer phenomena under conditions close to those of the upper atmosphere. Spectrally and highly spatiotemporally resolved emissions originating from radiative states {{\\text{N}}2}≤ft({{\\text{C}}3}{{\\Pi}u}\\right) (second positive system) and \\text{N}2+≤ft({{\\text{B}}2}Σu+\\right) (first negative system) have been recorded from the positive streamer discharge. Periodic ionizing events were generated in a barrier discharge arrangement at a pressure of 4 torr of synthetic air, i.e. simulating the pressure conditions at altitudes of ≃37 km. Employing Abel inversion on the radially scanned streamer emission and a 2D fitting procedure, access was obtained to the local spectral signatures within the over 106  m s-1 fast propagating streamers. The reduced electric field strength distribution within the streamer head was determined from the ratio of the \\text{N}2+/{{\\text{N}}2} band intensities with peak values up to 500 Td and overall duration of about 10 ns. The 2D profiles of the streamer head electric fields were used as an experimentally obtained input for kinetic simulations of the streamer-induced air plasma chemistry. The radial and temporal computed distribution of the ground vibrational levels of the radiative states involved in the radiative transitions analyzed (337.1 nm and 391.5 nm), atomic oxygen, nitrogen, nitric oxide and ozone concentrations are vizualized and discussed in comparison with available models of the streamer phase of Blue Jet discharges in the stratosphere.

  19. An Introduction to Air Chemistry.

    ERIC Educational Resources Information Center

    Butcher, Samuel S.; Charlson, Robert J.

    Designed for those with no previous experience in the field, this book synthesizes the areas of chemistry and meteorology required to bring into focus some of the complex problems associated with the atmospheric environment. Subject matter moves from a review of the relevant chemical and meteorological principles to a discussion of the general…

  20. A detailed DSMC surface chemistry model

    NASA Astrophysics Data System (ADS)

    Molchanova Shumakova, A. N.; Kashkovsky, A. V.; Bondar, Ye. A.

    2014-12-01

    This work is aimed at development of detailed molecular surface chemistry models for DSMC method, their implementation into the SMILE++ software system, verification and validation. An approach to construction of DSMC suface chemistry models based on macroscopic reaction rate data was proposed. The approach was applied to macroscopic data for the air mixture of Deutschmann et al. The resulting DSMC surface chemistry model was implemented into SMILE++ software system and verified for thermal equilibrium conditions.

  1. Urban air quality simulation in a high-rise building area using a CFD model coupled with mesoscale meteorological and chemistry-transport models

    NASA Astrophysics Data System (ADS)

    Kwak, Kyung-Hwan; Baik, Jong-Jin; Ryu, Young-Hee; Lee, Sang-Hyun

    2015-01-01

    An integrated urban air quality modeling system is established by coupling a computational fluid dynamics (CFD) model with mesoscale meteorological and chemistry-transport models. The mesoscale models used are the weather research and forecasting (WRF) model and the community multiscale air quality (CMAQ) model, which provide the initial and time-dependent boundary conditions for the CFD model. For the consistency of chemical processes in the CFD and CMAQ models, the same chemical mechanism used in the CMAQ model is implemented in the CFD model. Urban air quality simulations are performed from 0900 to 1800 LT on 3 June 2010 in a high-rise building area of Seoul, Republic of Korea, where mobile emission sources are concentrated. The NO2 and O3 concentrations in the CFD simulation are evaluated with data measured at a roadside air quality monitoring station, showing better agreements than those in the CMAQ simulation. The NO2 and O3 concentration fields exhibit high spatial variabilities in the high-rise building area. The spatial variabilities near the surfaces are strongly associated with the heterogeneity of mobile emission on roads, whereas the spatial variabilities near the top of high-rise buildings are strongly associated with the heterogeneity of building geometry. The average NO2 and O3 concentrations (46 and 30 ppb, respectively, at z = 30 m) near the surfaces are considerably different from the NO2 and O3 concentrations in the CMAQ simulation (17 and 44 ppb, respectively, at z = 30 m), implying the insufficient urban surface representation in the CMAQ simulation. The heterogeneity of building geometry is found to enhance the vertical pollutant transport, whereas the heterogeneity of mobile emission is found to confine emitted pollutants near the surfaces. When the vertical mixing is efficient, the O3 concentration decreases in substantial vertical ranges with the same amount of NOx emission. The integrated urban air quality modeling system realistically

  2. Frontiers in Atmospheric Chemistry Modelling

    NASA Astrophysics Data System (ADS)

    Colette, Augustin; Bessagnet, Bertrand; Meleux, Frederik; Rouïl, Laurence

    2013-04-01

    The first pan-European kilometre-scale atmospheric chemistry simulation is introduced. The continental-scale air pollution episode of January 2009 is modelled with the CHIMERE offline chemistry-transport model with a massive grid of 2 million horizontal points, performed on 2000 CPU of a high performance computing system hosted by the Research and Technology Computing Center at the French Alternative Energies and Atomic Energy Commission (CCRT/CEA). Besides the technical challenge, which demonstrated the robustness of the selected air quality model, we discuss the added value in terms of air pollution modelling and decision support. The comparison with in-situ observations shows that model biases are significantly improved despite some spurious added spatial variability attributed to shortcomings in the emission downscaling process and coarse resolution of the meteorological fields. The increased spatial resolution is clearly beneficial for the detection of exceedances and exposure modelling. We reveal small scale air pollution patterns that highlight the contribution of city plumes to background air pollution levels. Up to a factor 5 underestimation of the fraction of population exposed to detrimental levels of pollution can be obtained with a coarse simulation if subgrid scale correction such as urban increments are ignored. This experiment opens new perspectives for environmental decision making. After two decades of efforts to reduce air pollutant emissions across Europe, the challenge is now to find the optimal trade-off between national and local air quality management strategies. While the first approach is based on sectoral strategies and energy policies, the later builds upon new alternatives such as urban development. The strategies, the decision pathways and the involvement of individual citizen differ, and a compromise based on cost and efficiency must be found. We illustrated how high performance computing in atmospheric science can contribute to this

  3. On-line Chemistry within WRF: Description and Evaluation of a State-of-the-Art Multiscale Air Quality and Weather Prediction Model

    SciTech Connect

    Grell, Georg; Fast, Jerome D.; Gustafson, William I.; Peckham, Steven E.; McKeen, Stuart A.; Salzmann, Marc; Freitas, Saulo

    2010-01-01

    This is a conference proceeding that is now being put together as a book. This is chapter 2 of the book: "INTEGRATED SYSTEMS OF MESO-METEOROLOGICAL AND CHEMICAL TRANSPORT MODELS" published by Springer. The chapter title is "On-line Chemistry within WRF: Description and Evaluation of a State-of-the-Art Multiscale Air Quality and Weather Prediction Model." The original conference was the COST-728/NetFAM workshop on Integrated systems of meso-meteorological and chemical transport models, Danish Meteorological Institute, Copenhagen, May 21-23, 2007.

  4. Quantification of air plasma chemistry for surface disinfection

    NASA Astrophysics Data System (ADS)

    Pavlovich, Matthew J.; Clark, Douglas S.; Graves, David B.

    2014-12-01

    Atmospheric-pressure air plasmas, created by a variety of discharges, are promising sources of reactive species for the emerging field of plasma biotechnology because of their convenience and ability to operate at ambient conditions. One biological application of ambient-air plasma is microbial disinfection, and the ability of air plasmas to decontaminate both solid surfaces and liquid volumes has been thoroughly established in the literature. However, the mechanism of disinfection and which reactive species most strongly correlate with antimicrobial effects are still not well understood. We describe quantitative gas-phase measurements of plasma chemistry via infrared spectroscopy in confined volumes, focusing on air plasma generated via surface micro-discharge (SMD). Previously, it has been shown that gaseous chemistry is highly sensitive to operating conditions, and the measurements we describe here extend those findings. We quantify the gaseous concentrations of ozone (O3) and nitrogen oxides (NO and NO2, or NOx) throughout the established ‘regimes’ for SMD air plasma chemistry: the low-power, ozone-dominated mode; the high-power, nitrogen oxides-dominated mode; and the intermediate, unstable transition region. The results presented here are in good agreement with previously published experimental studies of aqueous chemistry and parameterized models of gaseous chemistry. The principal finding of the present study is the correlation of bacterial inactivation on dry surfaces with gaseous chemistry across these time and power regimes. Bacterial decontamination is most effective in ‘NOx mode’ and less effective in ‘ozone mode’, with the weakest antibacterial effects in the transition region. Our results underscore the dynamic nature of air plasma chemistry and the importance of careful chemical characterization of plasma devices intended for biological applications.

  5. Model development of dust emission and heterogeneous chemistry within the Community Multiscale Air Quality modeling system and its application over East Asia

    NASA Astrophysics Data System (ADS)

    Dong, Xinyi; Fu, Joshua S.; Huang, Kan; Tong, Daniel; Zhuang, Guoshun

    2016-07-01

    The Community Multiscale Air Quality (CMAQ) model has been further developed in terms of simulating natural wind-blown dust in this study, with a series of modifications aimed at improving the model's capability to predict the emission, transport, and chemical reactions of dust. The default parameterization of initial threshold friction velocity constants are revised to correct the double counting of the impact of soil moisture in CMAQ by the reanalysis of field experiment data; source-dependent speciation profiles for dust emission are derived based on local measurements for the Gobi and Taklamakan deserts in East Asia; and dust heterogeneous chemistry is also implemented. The improved dust module in the CMAQ is applied over East Asia for March and April from 2006 to 2010. The model evaluation result shows that the simulation bias of PM10 and aerosol optical depth (AOD) is reduced, respectively, from -55.42 and -31.97 % by the original CMAQ to -16.05 and -22.1 % by the revised CMAQ. Comparison with observations at the nearby Gobi stations of Duolun and Yulin indicates that applying a source-dependent profile helps reduce simulation bias for trace metals. Implementing heterogeneous chemistry also results in better agreement with observations for sulfur dioxide (SO2), sulfate (SO42-), nitric acid (HNO3), nitrous oxides (NOx), and nitrate (NO3-). The investigation of a severe dust storm episode from 19 to 21 March 2010 suggests that the revised CMAQ is capable of capturing the spatial distribution and temporal variation of dust. The model evaluation also indicates potential uncertainty within the excessive soil moisture used by meteorological simulation. The mass contribution of fine-mode particles in dust emission may be underestimated by 50 %. The revised CMAQ model provides a useful tool for future studies to investigate the emission, transport, and impact of wind-blown dust over East Asia and elsewhere.

  6. Model development of dust emission and heterogeneous chemistry within the Community Multiscale Air Quality modeling system and its application over East Asia

    NASA Astrophysics Data System (ADS)

    Dong, X.; Fu, J. S.; Huang, K.; Tong, D.

    2015-12-01

    The Community Multiscale Air Quality (CMAQ) model has been further developed in terms of simulating natural wind-blown dust in this study, with a series of modifications aimed at improving the model's capability to predict the emission, transport, and chemical reactions of dust aerosols. The default parameterization of threshold friction velocity constants in the CMAQ are revised to avoid double counting of the impact of soil moisture based on the re-analysis of field experiment data; source-dependent speciation profiles for dust emission are derived based on local measurements for the Gobi and Taklamakan deserts in East Asia; and dust heterogeneous chemistry is implemented to simulate the reactions involving dust aerosol. The improved dust module in the CMAQ was applied over East Asia for March and April from 2006 to 2010. Evaluation against observations has demonstrated that simulation bias of PM10 and aerosol optical depth (AOD) is reduced from -55.42 and -31.97 % in the original CMAQ to -16.05 and -22.1 % in the revised CMAQ, respectively. Comparison with observations at the nearby Gobi stations of Duolun and Yulin indicates that applying a source-dependent profile helps reduce simulation bias for trace metals. Implementing heterogeneous chemistry is also found to result in better agreement with observations for sulfur dioxide (SO2), sulfate (SO42-), nitric acid (HNO3), nitrous oxides (NOx), and nitrate (NO3-). Investigation of a severe dust storm episode from 19 to 21 March 2010 suggests that the revised CMAQ is capable of capturing the spatial distribution and temporal variations of dust aerosols. Model evaluation indicates potential uncertainties within the excessive soil moisture fraction used by meteorological simulation. The mass contribution of fine mode aerosol in dust emission may be underestimated by 50 %. The revised revised CMAQ provides a useful tool for future studies to investigate the emission, transport, and impact of wind-blown dust over East

  7. TESTING PHYSICS AND CHEMISTRY SENSITIVITIES IN THE U.S. EPA COMMUNITY MULTISCALE AIR QUALITY MODELING SYSTEM (CMAQ)

    EPA Science Inventory

    Uncertainties in key elements of emissions and meteorology inputs to air quality models (AQMs) can range from 50 to 100% with some areas of emissions uncertainty even higher (Russell and Dennis, 2000). Uncertainties in the chemical mechanisms are thought to be smaller (Russell an...

  8. Use of North American and European air quality networks to evaluate global chemistry-climate modeling of surface ozone

    DOE PAGES

    Schnell, J. L.; Prather, M. J.; Josse, B.; Naik, V.; Horowitz, L. W.; Cameron-Smith, P.; Bergmann, D.; Zeng, G.; Plummer, D. A.; Sudo, K.; et al

    2015-04-16

    We test the current generation of global chemistry-climate models in their ability to simulate observed, present-day surface ozone. Models are evaluated against hourly surface ozone from 4217 stations in North America and Europe that are averaged over 1° × 1° grid cells, allowing commensurate model-measurement comparison. Models are generally biased high during all hours of the day and in all regions. Most models simulate the shape of regional summertime diurnal and annual cycles well, correctly matching the timing of hourly (~ 15:00) and monthly (mid-June) peak surface ozone abundance. The amplitude of these cycles is less successfully matched. The observedmore » summertime diurnal range (~ 25 ppb) is underestimated in all regions by about 7 ppb, and the observed seasonal range (~ 21 ppb) is underestimated by about 5 ppb except in the most polluted regions where it is overestimated by about 5 ppb. The models generally match the pattern of the observed summertime ozone enhancement, but they overestimate its magnitude in most regions. Most models capture the observed distribution of extreme episode sizes, correctly showing that about 80% of individual extreme events occur in large-scale, multi-day episodes of more than 100 grid cells. The observed linear relationship showing increases in ozone by up to 6 ppb for larger-sized episodes is also matched.« less

  9. Use of North American and European Air Quality Networks to Evaluate Global Chemistry-Climate Modeling of Surface Ozone

    NASA Technical Reports Server (NTRS)

    Schnell, J. L.; Prather, M. J.; Josse, B.; Naik, V.; Horowitz, L. W.; Cameron-Smith, P.; Bergmann, D.; Zeng, G.; Plummer, D. A.; Sudo, K.; Nagashima, T.; Shindell, D. T.; Faluvegi, G.; Strode, S. A.

    2015-01-01

    We test the current generation of global chemistry-climate models in their ability to simulate observed, present-day surface ozone. Models are evaluated against hourly surface ozone from 4217 stations in North America and Europe that are averaged over 1 degree by 1 degree grid cells, allowing commensurate model-measurement comparison. Models are generally biased high during all hours of the day and in all regions. Most models simulate the shape of regional summertime diurnal and annual cycles well, correctly matching the timing of hourly (approximately 15:00 local time (LT)) and monthly (mid-June) peak surface ozone abundance. The amplitude of these cycles is less successfully matched. The observed summertime diurnal range (25 ppb) is underestimated in all regions by about 7 parts per billion, and the observed seasonal range (approximately 21 parts per billion) is underestimated by about 5 parts per billion except in the most polluted regions, where it is overestimated by about 5 parts per billion. The models generally match the pattern of the observed summertime ozone enhancement, but they overestimate its magnitude in most regions. Most models capture the observed distribution of extreme episode sizes, correctly showing that about 80 percent of individual extreme events occur in large-scale, multi-day episodes of more than 100 grid cells. The models also match the observed linear relationship between episode size and a measure of episode intensity, which shows increases in ozone abundance by up to 6 parts per billion for larger-sized episodes. We conclude that the skill of the models evaluated here provides confidence in their projections of future surface ozone.

  10. Assessing chemistry schemes and constraints in air quality models used to predict ozone in London against the detailed Master Chemical Mechanism.

    PubMed

    Malkin, Tamsin L; Heard, Dwayne E; Hood, Christina; Stocker, Jenny; Carruthers, David; MacKenzie, Ian A; Doherty, Ruth M; Vieno, Massimo; Lee, James; Kleffmann, Jörg; Laufs, Sebastian; Whalley, Lisa K

    2016-07-18

    Air pollution is the environmental factor with the greatest impact on human health in Europe. Understanding the key processes driving air quality across the relevant spatial scales, especially during pollution exceedances and episodes, is essential to provide effective predictions for both policymakers and the public. It is particularly important for policy regulators to understand the drivers of local air quality that can be regulated by national policies versus the contribution from regional pollution transported from mainland Europe or elsewhere. One of the main objectives of the Coupled Urban and Regional processes: Effects on AIR quality (CUREAIR) project is to determine local and regional contributions to ozone events. A detailed zero-dimensional (0-D) box model run with the Master Chemical Mechanism (MCMv3.2) is used as the benchmark model against which the less explicit chemistry mechanisms of the Generic Reaction Set (GRS) and the Common Representative Intermediates (CRIv2-R5) schemes are evaluated. GRS and CRI are used by the Atmospheric Dispersion Modelling System (ADMS-Urban) and the regional chemistry transport model EMEP4UK, respectively. The MCM model uses a near-explicit chemical scheme for the oxidation of volatile organic compounds (VOCs) and is constrained to observations of VOCs, NOx, CO, HONO (nitrous acid), photolysis frequencies and meteorological parameters measured during the ClearfLo (Clean Air for London) campaign. The sensitivity of the less explicit chemistry schemes to different model inputs has been investigated: Constraining GRS to the total VOC observed during ClearfLo as opposed to VOC derived from ADMS-Urban dispersion calculations, including emissions and background concentrations, led to a significant increase (674% during winter) in modelled ozone. The inclusion of HONO chemistry in this mechanism, particularly during wintertime when other radical sources are limited, led to substantial increases in the ozone levels predicted

  11. Assessing chemistry schemes and constraints in air quality models used to predict ozone in London against the detailed Master Chemical Mechanism.

    PubMed

    Malkin, Tamsin L; Heard, Dwayne E; Hood, Christina; Stocker, Jenny; Carruthers, David; MacKenzie, Ian A; Doherty, Ruth M; Vieno, Massimo; Lee, James; Kleffmann, Jörg; Laufs, Sebastian; Whalley, Lisa K

    2016-07-18

    Air pollution is the environmental factor with the greatest impact on human health in Europe. Understanding the key processes driving air quality across the relevant spatial scales, especially during pollution exceedances and episodes, is essential to provide effective predictions for both policymakers and the public. It is particularly important for policy regulators to understand the drivers of local air quality that can be regulated by national policies versus the contribution from regional pollution transported from mainland Europe or elsewhere. One of the main objectives of the Coupled Urban and Regional processes: Effects on AIR quality (CUREAIR) project is to determine local and regional contributions to ozone events. A detailed zero-dimensional (0-D) box model run with the Master Chemical Mechanism (MCMv3.2) is used as the benchmark model against which the less explicit chemistry mechanisms of the Generic Reaction Set (GRS) and the Common Representative Intermediates (CRIv2-R5) schemes are evaluated. GRS and CRI are used by the Atmospheric Dispersion Modelling System (ADMS-Urban) and the regional chemistry transport model EMEP4UK, respectively. The MCM model uses a near-explicit chemical scheme for the oxidation of volatile organic compounds (VOCs) and is constrained to observations of VOCs, NOx, CO, HONO (nitrous acid), photolysis frequencies and meteorological parameters measured during the ClearfLo (Clean Air for London) campaign. The sensitivity of the less explicit chemistry schemes to different model inputs has been investigated: Constraining GRS to the total VOC observed during ClearfLo as opposed to VOC derived from ADMS-Urban dispersion calculations, including emissions and background concentrations, led to a significant increase (674% during winter) in modelled ozone. The inclusion of HONO chemistry in this mechanism, particularly during wintertime when other radical sources are limited, led to substantial increases in the ozone levels predicted

  12. Advanced Chemistry Basins Model

    SciTech Connect

    William Goddard; Mario Blanco; Lawrence Cathles; Paul Manhardt; Peter Meulbroek; Yongchun Tang

    2002-11-10

    The DOE-funded Advanced Chemistry Basin model project is intended to develop a public domain, user-friendly basin modeling software under PC or low end workstation environment that predicts hydrocarbon generation, expulsion, migration and chemistry. The main features of the software are that it will: (1) afford users the most flexible way to choose or enter kinetic parameters for different maturity indicators; (2) afford users the most flexible way to choose or enter compositional kinetic parameters to predict hydrocarbon composition (e.g., gas/oil ratio (GOR), wax content, API gravity, etc.) at different kerogen maturities; (3) calculate the chemistry, fluxes and physical properties of all hydrocarbon phases (gas, liquid and solid) along the primary and secondary migration pathways of the basin and predict the location and intensity of phase fractionation, mixing, gas washing, etc.; and (4) predict the location and intensity of de-asphaltene processes. The project has be operative for 36 months, and is on schedule for a successful completion at the end of FY 2003.

  13. The chemistry CATT-BRAMS model (CCATT-BRAMS 4.5): a regional atmospheric model system for integrated air quality and weather forecasting and research

    NASA Astrophysics Data System (ADS)

    Longo, K. M.; Freitas, S. R.; Pirre, M.; Marécal, V.; Rodrigues, L. F.; Panetta, J.; Alonso, M. F.; Rosário, N. E.; Moreira, D. S.; Gácita, M. S.; Arteta, J.; Fonseca, R.; Stockler, R.; Katsurayama, D. M.; Fazenda, A.; Bela, M.

    2013-02-01

    The Coupled Chemistry Aerosol-Tracer Transport model to the Brazilian developments on the Regional Atmospheric Modeling System (CCATT-BRAMS, version 4.5) is an online regional chemical transport model designed for local and regional studies of atmospheric chemistry from surface to the lower stratosphere suitable both for operational and research purposes. It includes gaseous/aqueous chemistry, photochemistry, scavenging and dry deposition. The CCATT-BRAMS model takes advantages of the BRAMS specific development for the tropics/subtropics and of the recent availability of preprocessing tools for chemical mechanisms and of fast codes for photolysis rates. BRAMS includes state-of-the-art physical parameterizations and dynamic formulations to simulate atmospheric circulations of scales down to meters. The online coupling between meteorology and chemistry allows the system to be used for simultaneous atmospheric weather and chemical composition forecasts as well as potential feedbacks between them. The entire system comprises three preprocessing software tools for chemical mechanism (which are user defined), aerosol and trace gases emission fields and atmospheric and chemistry fields for initial and boundary conditions. In this paper, the model description is provided along evaluations performed using observational data obtained from ground-based stations, instruments aboard of aircrafts and retrieval from space remote sensing. The evaluation takes into account model application on different scales from megacities and Amazon Basin up to intercontinental region of the Southern Hemisphere.

  14. The Chemistry CATT-BRAMS model (CCATT-BRAMS 4.5): a regional atmospheric model system for integrated air quality and weather forecasting and research

    NASA Astrophysics Data System (ADS)

    Longo, K. M.; Freitas, S. R.; Pirre, M.; Marécal, V.; Rodrigues, L. F.; Panetta, J.; Alonso, M. F.; Rosário, N. E.; Moreira, D. S.; Gácita, M. S.; Arteta, J.; Fonseca, R.; Stockler, R.; Katsurayama, D. M.; Fazenda, A.; Bela, M.

    2013-09-01

    Coupled Chemistry Aerosol-Tracer Transport model to the Brazilian developments on the Regional Atmospheric Modeling System (CCATT-BRAMS, version 4.5) is an on-line regional chemical transport model designed for local and regional studies of atmospheric chemistry from the surface to the lower stratosphere suitable both for operational and research purposes. It includes gaseous/aqueous chemistry, photochemistry, scavenging and dry deposition. The CCATT-BRAMS model takes advantage of BRAMS-specific development for the tropics/subtropics as well as the recent availability of preprocessing tools for chemical mechanisms and fast codes for photolysis rates. BRAMS includes state-of-the-art physical parameterizations and dynamic formulations to simulate atmospheric circulations down to the meter. This on-line coupling of meteorology and chemistry allows the system to be used for simultaneous weather and chemical composition forecasts as well as potential feedback between the two. The entire system is made of three preprocessing software tools for user-defined chemical mechanisms, aerosol and trace gas emissions fields and the interpolation of initial and boundary conditions for meteorology and chemistry. In this paper, the model description is provided along with the evaluations performed by using observational data obtained from ground-based stations, instruments aboard aircrafts and retrieval from space remote sensing. The evaluation accounts for model applications at different scales from megacities and the Amazon Basin up to the intercontinental region of the Southern Hemisphere.

  15. Six-day PM 10 air quality forecasts for the Netherlands with the chemistry transport model Lotos-Euros

    NASA Astrophysics Data System (ADS)

    de Ruyter de Wildt, Martijn; Eskes, Henk; Manders, Astrid; Sauter, Ferd; Schaap, Martijn; Swart, Daan; van Velthoven, Peter

    2011-10-01

    In this work we study the ability of the chemistry transport model Lotos-Euros to forecast, with a range of six days, PM 10 concentrations and exceedances thereof. For both rural and non-rural locations in The Netherlands and based on one year of data, model performance does not deteriorate up to a lead time of three days. Thereafter the PM 10 forecast is increasingly affected by uncertainty in the meteorological forecast. However, up to a lead time of 6 days the forecast still has skill, beats persistence and complies with several performance criteria. The correlation between forecast and observations is between 0.66 and 0.70 for the first half of the forecast and remains above 0.54 until the end of the forecast range. Exceedances of the PM 10 concentration over thresholds are also forecasted with reasonable skill up to a forecast range of three days, after which a gradual deterioration sets in. The stability of the forecast displays the same behaviour. Up to a lead time of three days, the forecast remains reasonably stable with more than 80% of forecasted exceedances still present in all later shorter-term forecasts for the same date. Because exceedances can be forecasted with considerable skill a number of days in advance, the forecast can be used for applications that require a range of a few days, such as outdoor activities and the scheduling and implementation of short-term emission reduction measures.

  16. Air-quality-model update

    SciTech Connect

    Penner, J.E.; Walton, J.J.

    1982-01-15

    The Livermore Regional Air Quality Model (LIRAQ) has been updated and improved. This report describes the changes that have been made in chemistry, species treatment, and boundary conditions. The results of smog chamber simulations that were used to verify the chemistry as well as simulations of the entire air quality model for two prototype days in the Bay Area are reported. The results for the prototype day simulations are preliminary due to the need for improvement in meteorology fields, but they show the dependence and sensitivity of high hour ozone to changes in selected boundary and initial conditions.

  17. Evaluating the CALIOPE air quality modelling system: dynamics and chemistry over Europe and Iberian Peninsula for 2004 at high horizontal resolution

    NASA Astrophysics Data System (ADS)

    Piot, M.; Pay, M. T.; Jorba, O.; Baldasano, J. M.; Jiménez-Guerrero, P.; López, E.; Pérez, C.; Gassó, S.

    2009-04-01

    Often in Europe, population exposure to air pollution exceeds standards set by the EU and the World Health Organization (WHO). Urban/suburban areas are predominantly impacted upon, although exceedances of particulate matter (PM10 and PM2.5) and Ozone (O3) also take place in rural areas. In the frame of the CALIOPE project (Baldasano et al., 2008a), a high-resolution air quality forecasting system, WRF-ARW/HERMES/CMAQ/DREAM, has been developed and applied to the European domain (12km x 12km, 1hr) as well as to the Iberian Peninsula domain (4km x 4km, 1hr) to provide air quality forecasts for Spain (http://www.bsc.es/caliope/). The simulation of such high-resolution model system has been made possible by its implementation on the MareNostrum supercomputer. To reassure potential users and reduce uncertainties, the model system must be evaluated to assess its performances in terms of air quality levels and dynamics reproducibility. The present contribution describes a thorough quantitative evaluation study performed for a reference year (2004). The CALIOPE modelling system is configured with 38 vertical layers reaching up to 50 hPa for the meteorological core. Atmospheric initial and boundary conditions are obtained from the NCEP final analysis data. The vertical resolution of the CMAQ chemistry-transport model for gas-phase and aerosols has been increased from 8 to 15 layers in order to simulate vertical exchanges more accurately. Gas phase boundary conditions are provided by the LMDz-INCA2 global climate-chemistry model (see Hauglustaine et al., 2004). The DREAM model simulates long-range transport of mineral dust over the domains under study. For the European simulation, emissions are disaggregated from the EMEP expert emission inventory for 2004 to the utilized resolution using the criteria implemented in the HERMES emission model (Baldasano et al., 2008b). The HERMES model system, using a bottom-up approach, was adopted to estimate emissions for the Iberian

  18. Comprehensive evaluation of multi-year real-time air quality forecasting using an online-coupled meteorology-chemistry model over southeastern United States

    NASA Astrophysics Data System (ADS)

    Zhang, Yang; Hong, Chaopeng; Yahya, Khairunnisa; Li, Qi; Zhang, Qiang; He, Kebin

    2016-08-01

    An online-coupled meteorology-chemistry model, WRF/Chem-MADRID, has been deployed for real time air quality forecast (RT-AQF) in southeastern U.S. since 2009. A comprehensive evaluation of multi-year RT-AQF shows overall good performance for temperature and relative humidity at 2-m (T2, RH2), downward surface shortwave radiation (SWDOWN) and longwave radiation (LWDOWN), and cloud fraction (CF), ozone (O3) and fine particles (PM2.5) at surface, tropospheric ozone residuals (TOR) in O3 seasons (May-September), and column NO2 in winters (December-February). Moderate-to-large biases exist in wind speed at 10-m (WS10), precipitation (Precip), cloud optical depth (COT), ammonium (NH4+), sulfate (SO42-), and nitrate (NO3-) from the IMPROVE and SEARCH networks, organic carbon (OC) at IMPROVE, and elemental carbon (EC) and OC at SEARCH, aerosol optical depth (AOD) and column carbon monoxide (CO), sulfur dioxide (SO2), and formaldehyde (HCHO) in both O3 and winter seasons, column nitrogen dioxide (NO2) in O3 seasons, and TOR in winters. These biases indicate uncertainties in the boundary layer and cloud process treatments (e.g., surface roughness, microphysics cumulus parameterization), emissions (e.g., O3 and PM precursors, biogenic, mobile, and wildfire emissions), upper boundary conditions for all major gases and PM2.5 species, and chemistry and aerosol treatments (e.g., winter photochemistry, aerosol thermodynamics). The model shows overall good skills in reproducing the observed multi-year trends and inter-seasonal variability in meteorological and radiative variables such as T2, WS10, Precip, SWDOWN, and LWDOWN, and relatively well in reproducing the observed trends in surface O3 and PM2.5, but relatively poor in reproducing the observed column abundances of CO, NO2, SO2, HCHO, TOR, and AOD. The sensitivity simulations using satellite-constrained boundary conditions for O3 and CO show substantial improvement for both spatial distribution and domain-mean performance

  19. Seasonal cycle and interannual variability of the total CH4 mixing ratios in West Siberia: Results from AIRS/AMSU and chemistry transport models for 2003-2013

    NASA Astrophysics Data System (ADS)

    Lagutin, Anatoly; Mordvin, Egor

    Methane (CH4) is an important greenhouse gas. It has much higher global warming potential comparing to carbon dioxide on per mass emitted basis. Atmospheric methane also plays an important role in atmospheric ozone chemistry and is the main source of water vapor in the stratosphere. The recent increase of CH4 in 2007-2008, after a nearly stable period of about one decade, is attributed to the increased emissions from tropical and Arctic wetlands. However, many uncertainties regarding natural and anthropogenic methane emissions still exist. For example, the total CH4 emissions from wetlands in West Siberia are estimated to be in the range from 1.6 to 20 Tg/year. The main causes leading to such large uncertainties are significant spatial and temporal variation of CH4 emissions and the sparseness of ground observational networks. The purpose of this study is to investigate the seasonal cycle and interannual variability of the total CH4 mixing ratios (CH4-Tot) in West Siberia for 2003-2013 using the AIRS/AMSU-Aqua measurements and the results from chemistry transport models MOZART4 and ACTM-CCSR/NIES/FRCGC. The key feature of the proposed approach is chemistry transport model-based regression equation linking CH4-Tot with mid-upper tropospheric CH4 (in the layer from 50 to 250 hPa below the tropopause), the tropopause height and the surface temperature. The observational information in our approach comes from the AIRS/AMSU measurements. Comparison of the retrieved CH4-Tot with the measurements of CH4 from the Total Carbon Column Observing Network (TCCON) have shown that the model captures observed seasonal cycles and interannual variability at mid-latitude sites. The spatial and temporal distributions of CH4-Tot in West Siberia for 2003-2013 are presented. Analysis of deseasonalized time-series indicates that the total CH4 mixing ratios increases about 4 ppbv/yr from 2007. This work was supported in part by the Russian Foundation for Basic Research (grant No 13

  20. Advanced Chemistry Basins Model

    SciTech Connect

    Blanco, Mario; Cathles, Lawrence; Manhardt, Paul; Meulbroek, Peter; Tang, Yongchun

    2003-02-13

    The objective of this project is to: (1) Develop a database of additional and better maturity indicators for paleo-heat flow calibration; (2) Develop maturation models capable of predicting the chemical composition of hydrocarbons produced by a specific kerogen as a function of maturity, heating rate, etc.; assemble a compositional kinetic database of representative kerogens; (3) Develop a 4 phase equation of state-flash model that can define the physical properties (viscosity, density, etc.) of the products of kerogen maturation, and phase transitions that occur along secondary migration pathways; (4) Build a conventional basin model and incorporate new maturity indicators and data bases in a user-friendly way; (5) Develop an algorithm which combines the volume change and viscosities of the compositional maturation model to predict the chemistry of the hydrocarbons that will be expelled from the kerogen to the secondary migration pathways; (6) Develop an algorithm that predicts the flow of hydrocarbons along secondary migration pathways, accounts for mixing of miscible hydrocarbon components along the pathway, and calculates the phase fractionation that will occur as the hydrocarbons move upward down the geothermal and fluid pressure gradients in the basin; and (7) Integrate the above components into a functional model implemented on a PC or low cost workstation.

  1. The Evaluation of the Spanish Air Quality Modelling System: CALIOPE. Dynamics and Chemistry over Europe and Iberian Peninsula for 2004 at high horizontal resolution

    NASA Astrophysics Data System (ADS)

    Piot, M.; Pay, M.; Jorba, O.; Lopez, E.; Pirez, C.; Gasso, S.; Baldasano, J. M.

    2009-12-01

    In Europe, human exposure to air pollution often exceeds standards set by the EU commission (Directives 1996/62/EC, 2002/3/EC, 2008/50/EC) and the World Health Organization (WHO). Urban/suburban areas are predominantly impacted upon, although exceedances of particulate matter (PM10 and PM2.5) and Ozone (O3) also take place in rural areas. Within the CALIOPE project, a high-resolution air quality forecasting system, namely WRF-ARW/HERMES04/CMAQ/BSC-DREAM, has been developed and applied to the European domain (12x12 sq. km, 1hr) as well as the Spanish domain (4x4 sq. km, 1hr). The simulation of such high-resolution model system has been made possible by its implementation on the MareNostrum supercomputer. This contribution describes a thorough quantitative evaluation study performed for the reference year 2004. The WRF-ARW meteorological model contains 38 vertical layers reaching up to 50 hPa. The vertical resolution of the CMAQ chemistry-transport model for gas-phase and aerosols has been increased from 8 to 15 layers in order to simulate vertical exchanges more accurately. Gas phase boundary conditions are provided by the LMDz-INCA2 global climate-chemistry model. For the European simulation, emissions are disaggregated from the EMEP emission inventory for 2004 to the utilized resolution using the criteria implemented in the HERMES04 emission model. The HERMES04 model system, running through a bottom-up approach, is used to estimate emissions for Spain at a 1x1 sq. km horizontal resolution, every hour. In order to evaluate the performances of the CALIOPE system, the model simulation for Europe was compared with ground-based measurements from the EMEP and the Spanish air quality networks (total of 60 stations for O3, 43 for NO2, 31 for SO2, 25 for PM10 and 16 for PM2.5). The model simulation for Europe satisfactorily reproduces O3 concentrations throughout the year (annual correlation: 0.66) with relatively small errors: MNGE values range from 13% to 26%, and MNBE

  2. Linking Urban Air Pollution to Global Tropospheric Chemistry and Climate

    NASA Technical Reports Server (NTRS)

    Wang, Chien

    2005-01-01

    The two major tasks of this project are to study: (a) the impact of urban nonlinear chemistry on chemical budgets of key pollutants in non-urban areas; and (b) the influence of air pollution control strategies in selected metropolitan areas, particularly of emerging economies in East and South Asia, on tropospheric chemistry and hence on regional and global climate.

  3. Rat Models of Cardiometabolic Diseases: Baseline Clinical Chemistries, and Rationale for their Use in Examining Air Pollution Health Effects

    EPA Science Inventory

    This is the first of a series of 8 papers examining susceptibility of various rodent cardiometabolic disease models to ozone induced health effects. Individuals with cardiovascular and metabolic diseases (CVD) are shown to be more susceptible to adverse health effects o...

  4. Handbook of environmental chemistry. Volume 4. Part A, air pollution

    SciTech Connect

    Hutzinger, O.

    1986-01-01

    Five authors have each contributed one chapter to this first part (A) of the series on Air Pollution (Volume 4). Thus the book is neither a handbook compilation of reference data nor a text on the subject of air pollution. The first and shortest chapter (22 pages) by A. Wint of the University of Nottingham, England, is an overview called Air Pollution in Perspective. The second chapter, by P. Fabian of Max-Planck-Institute fuer Aeronomie, FRG, is titled Halogenated Hydrocarbons in the Atmosphere. This chapter, in 29 pages, summarizes current data on twenty of these compounds. Hans Guesten of the Institute fuer Radiochemie, Karlsruhe, FRG, contributed chapter 3 on Formation, Transport, and Control of Photochemical Smog (52 pages). This chapter is a good survey of current understanding of smog although each of the three topics promised in the title could by itself take up a good sized book. Atmospheric Distribution of Pollutants and Modeling of Air Pollution Dispersion by H. van Dop of the Royal Netherlands Meteorological Institute, the Netherlands, makes up Chapter 4 (42 pages). The article is written from a meteorological perspective. The last chapter, by J.M. Hales of Battelle Pacific Northwest Laboratories, USA, is titled The Mathematical Characterization of Precipitation Scavenging and Precipitation Chemistry (74 pages). Removal of pollutants from the atmosphere by precipitation is good news/bad news.

  5. NARSTO SOS99NASH G-1 AIR CHEMISTRY DATA

    Atmospheric Science Data Center

    2014-04-25

    NARSTO SOS99NASH G-1 AIR CHEMISTRY DATA Project Title:  NARSTO ... Carbon Monoxide Ultraviolet Radiation Atmospheric Pressure Atmospheric Temperature Dew Point Upper Level Winds ... Data Guide Documents:  SOS99Nash G-1 Air Guide Related Data:  Southern Oxidants Study ...

  6. Environmental Chemistry: Air and Water Pollution.

    ERIC Educational Resources Information Center

    Stoker, H. Stephen; Seager, Spencer L.

    This is a book about air and water pollution whose chapters cover the topics of air pollution--general considerations, carbon monoxide, oxides of nitrogen, hydrocarbons and photochemical oxidants, sulfur oxides, particulates, temperature inversions and the greenhouse effect; and water pollution--general considerations, mercury, lead, detergents,…

  7. A Model Chemistry Class.

    ERIC Educational Resources Information Center

    Summerlin, Lee; Borgford, Christie

    1989-01-01

    Described is an activity which uses a 96-well reaction plate and soda straws to construct a model of the periodic table of the elements. The model illustrates the ionization energies of the various elements. Construction of the model and related concepts are discussed. (CW)

  8. Evolutionary models of interstellar chemistry

    NASA Technical Reports Server (NTRS)

    Prasad, Sheo S.

    1987-01-01

    The goal of evolutionary models of interstellar chemistry is to understand how interstellar clouds came to be the way they are, how they will change with time, and to place them in an evolutionary sequence with other celestial objects such as stars. An improved Mark II version of an earlier model of chemistry in dynamically evolving clouds is presented. The Mark II model suggests that the conventional elemental C/O ratio less than one can explain the observed abundances of CI and the nondetection of O2 in dense clouds. Coupled chemical-dynamical models seem to have the potential to generate many observable discriminators of the evolutionary tracks. This is exciting, because, in general, purely dynamical models do not yield enough verifiable discriminators of the predicted tracks.

  9. AIR QUALITY MODELING FOR THE TWENTY-FIRST CENTURY

    EPA Science Inventory

    This presentation describes recent and evolving advances in the science of numerical air quality simulation modeling. Emphasis is placed on new developments in particulate matter modeling and atmospheric chemistry, diagnostic modeling tools, and integrated modeling systems. New...

  10. Urban Climate Effects on Air Pollution and Atmospheric Chemistry

    NASA Astrophysics Data System (ADS)

    Rasoul, Tara; Bloss, William; Pope, Francis

    2016-04-01

    Tropospheric ozone, adversely affects the environment and human health. The presence of chlorine nitrate (ClNO2) in the troposphere can enhance ozone (O3) formation as it undergoes photolysis, releasing chlorine reactive atoms (Cl) and nitrogen dioxide (NO2), both of which enhance tropospheric ozone formation. The importance of new sources of tropospheric ClNO2 via heterogeneous processes has recently been highlighted. This study employed a box model, using the Master Chemical Mechanism (MCM version 3.2) to assess the effect of ClNO2 on air quality in urban areas within the UK. The model updated to include ClNO2 production, photolysis, a comprehensive parameterisation of dinitrogen pentoxide (N2O5) uptake, and ClNO2 production calculated from bulk aerosol composition. The model simulation revealed the presence of ClNO2 enhances the formation of NO2, organic peroxy radical (CH3O2), O3, and hydroxyl radicals (OH) when compared with simulations excluding ClNO2. In addition, the study examined the effect of temperature variation upon ClNO2 formation. The response of ClNO2 to temperature was analysed to identify the underlying drivers, of particular importance when assessing the response of atmospheric chemistry processes under potential future climates.

  11. Theoretical Modeling of Interstellar Chemistry

    NASA Technical Reports Server (NTRS)

    Charnley, Steven

    2009-01-01

    The chemistry of complex interstellar organic molecules will be described. Gas phase processes that may build large carbon-chain species in cold molecular clouds will be summarized. Catalytic reactions on grain surfaces can lead to a large variety of organic species, and models of molecule formation by atom additions to multiply-bonded molecules will be presented. The subsequent desorption of these mixed molecular ices can initiate a distinctive organic chemistry in hot molecular cores. The general ion-molecule pathways leading to even larger organics will be outlined. The predictions of this theory will be compared with observations to show how possible organic formation pathways in the interstellar medium may be constrained. In particular, the success of the theory in explaining trends in the known interstellar organics, in predicting recently-detected interstellar molecules, and, just as importantly, non-detections, will be discussed.

  12. Air plasma treatment of liquid covered tissue: long timescale chemistry

    NASA Astrophysics Data System (ADS)

    Lietz, Amanda M.; Kushner, Mark J.

    2016-10-01

    Atmospheric pressure plasmas have shown great promise for the treatment of wounds and cancerous tumors. In these applications, the sample is usually covered by a thin layer of a biological liquid. The reactive oxygen and nitrogen species (RONS) generated by the plasma activate and are processed by the liquid before the plasma produced activation reaches the tissue. The synergy between the plasma and the liquid, including evaporation and the solvation of ions and neutrals, is critical to understanding the outcome of plasma treatment. The atmospheric pressure plasma sources used in these procedures are typically repetitively pulsed. The processes activated by the plasma sources have multiple timescales—from a few ns during the discharge pulse to many minutes for reactions in the liquid. In this paper we discuss results from a computational investigation of plasma-liquid interactions and liquid phase chemistry using a global model with the goal of addressing this large dynamic range in timescales. In modeling air plasmas produced by a dielectric barrier discharge over liquid covered tissue, 5000 voltage pulses were simulated, followed by 5 min of afterglow. Due to the accumulation of long-lived species such as ozone and N x O y , the gas phase dynamics of the 5000th discharge pulse are different from those of the first pulse, particularly with regards to the negative ions. The consequences of applied voltage, gas flow, pulse repetition frequency, and the presence of organic molecules in the liquid on the gas and liquid reactive species are discussed.

  13. FULLY COUPLED "ONLINE" CHEMISTRY WITHIN THE WRF MODEL

    EPA Science Inventory

    A fully coupled "online" Weather Research and Forecasting/Chemistry (WRF/Chem) model has been developed. The air quality component of the model is fully consistent with the meteorological component; both components use the same transport scheme (mass and scalar preserving), the s...

  14. Meteorological Processes Affecting Air Quality – Research and Model Development Needs

    EPA Science Inventory

    Meteorology modeling is an important component of air quality modeling systems that defines the physical and dynamical environment for atmospheric chemistry. The meteorology models used for air quality applications are based on numerical weather prediction models that were devel...

  15. AIR Model Preflight Analysis

    NASA Technical Reports Server (NTRS)

    Tai, H.; Wilson, J. W.; Maiden, D. L.

    2003-01-01

    The atmospheric ionizing radiation (AIR) ER-2 preflight analysis, one of the first attempts to obtain a relatively complete measurement set of the high-altitude radiation level environment, is described in this paper. The primary thrust is to characterize the atmospheric radiation and to define dose levels at high-altitude flight. A secondary thrust is to develop and validate dosimetric techniques and monitoring devices for protecting aircrews. With a few chosen routes, we can measure the experimental results and validate the AIR model predictions. Eventually, as more measurements are made, we gain more understanding about the hazardous radiation environment and acquire more confidence in the prediction models.

  16. Volcanic Plume Chemistry: Models, Observations and Impacts

    NASA Astrophysics Data System (ADS)

    Roberts, Tjarda; Martin, Robert; Oppenheimer, Clive; Griffiths, Paul; Braban, Christine; Cox, Tony; Jones, Rod; Durant, Adam; Kelly, Peter

    2010-05-01

    Volcanic plumes are highly chemically reactive; both in the hot, near-vent plume, and also at ambient temperatures in the downwind plume, as the volcanic gases and aerosol disperse into the background atmosphere. In particular, DOAS (Differential Optical Absortpion Spectroscopy) observations have identified BrO (Bromine Monoxide) in several volcanic plumes degassing into the troposphere. These observations are explained by rapid in-plume autocatalytic BrO-chemistry that occurs whilst the plume disperses, enabling oxidants such as ozone from background air to mix with the acid gases and aerosol. Computer modelling tools have recently been developed to interpret the observed BrO and predict that substantial ozone depletion occurs downwind. Alongside these modelling developments, advances in in-situ and remote sensing techniques have also improved our observational understanding of volcanic plumes. We present simulations using the model, PlumeChem, that predict the spatial distribution of gases in volcanic plumes, including formation of reactive halogens BrO, ClO and OClO that are enhanced nearer the plume edges, and depletion of ozone within the plume core. The simulations also show that in-plume chemistry rapidly converts NOx into nitric acid, providing a mechanism to explain observed elevated in-plume HNO3. This highlights the importance of coupled BrO-NOx chemistry, both for BrO-formation and as a production mechanism for HNO3 in BrO-influenced regions of the atmosphere. Studies of coupled halogen-H2S-chemistry are consistent with in-situ Alphasense electrochemical sensor observations of H2S at a range of volcanoes, and only predict H2S-depletion if Cl is additionally elevated. Initial studies regarding the transformations of mercury within volcanic plumes suggest that significant in-plume conversion of Hg0 to Hg2+ can occur in the downwind plume. Such Hg2+ may impact downwind ecology through enhanced Hg-deposition, and causing enhanced biological uptake of

  17. Cloud-chemistry interactions modeling and validation

    NASA Astrophysics Data System (ADS)

    Kristjansson, J.; Storelvmo, T.; Iversen, T.

    2006-12-01

    Clouds play a crucial role in several processes related to atmospheric chemistry, many of which include aerosols: On the one hand, aerosols are needed for the formation of clouds, and any change in the amount or composition of aerosols will influence cloud properties. For instance, the addition of cloud condensation nuclei (CCN) by human activity changes the cloud microphysical properties such that cloud albedo is enhanced and precipitation is suppressed (aerosol indirect effect). Furthermore, adding anthropogenic ice nuclei enhances the ability of supercooled water droplets to freeze. On the other hand, clouds serve as sites for wet-phase oxidation processes, by which gases (e.g., SO2) are transformed to aerosols (e.g., sulfate). Through cloud processing, both the aerosol size distribution and the chemical composition of the air are modified. In addition, clouds influence the atmospheric chemical composition through wet deposition, which is the removal of material from the atmosphere by cloud particles or precipitation. In this talk we will focus on the modeling of aerosol-cloud interactions in global climate models (GCMs). We will start by reviewing some recent literature on this topic. We will then describe in detail a modeling approach developed at the University of Oslo and implemented in the NCAR Community Atmosphere Model. A life-cycle model dealing with the chemistry transformations of 5 aerosol species (sulfate, black carbon, organic matter, sea salt and mineral dust) and their precursors is involved. The aerosol size distributions are then determined, assuming log-normal modes. Cloud droplet nucleation is computed, assuming different hygroscopicities based on chemical composition, and taking into account the competition effect, i.e., the lowering of the supersaturation by the competition between the CCN for the available vapor. Some of the aerosol particles (e.g., soot and dust particles) are assumed to have ice nucleating capabilities, enabling an

  18. Indoor air chemistry: Formation of organic acids and aldehydes

    SciTech Connect

    Zhang, J.; Lioy, P.J. ||; Wilson, W.E.

    1994-12-31

    Laying emphasis on the formation of aldehydes and organic acids, the study has examined the gas-phase reactions of ozone with unsaturated VOCs. The formation of formaldehyde and formic acid was observed for all the three selected unsaturated VOCs: styrene, limonene, and 4-vinylcyclohexene. In addition, benzaldehyde was detected in the styrene-ozone-air reaction system, and acetic acid was also found in limonene-ozone-air system. The study has also examined the gas-phase reactions among formaldehyde, ozone, and nitrogen dioxide and found the formation of formic acid. The nitrate radical was suggested to play an important role in converting formaldehyde into formic acid. Experiments for all the reactions were conducted by using a 4.3 m{sup 3} Teflon chamber. Since the conditions for the reactions were similar to those for indoor environments, the results from the study can be implicated to real indoor situations and can be employed to support the findings and suggestions from the previous studies: certain aldehydes and organic acids could be generated by indoor chemistry.

  19. Parallel computing in atmospheric chemistry models

    SciTech Connect

    Rotman, D.

    1996-02-01

    Studies of atmospheric chemistry are of high scientific interest, involve computations that are complex and intense, and require enormous amounts of I/O. Current supercomputer computational capabilities are limiting the studies of stratospheric and tropospheric chemistry and will certainly not be able to handle the upcoming coupled chemistry/climate models. To enable such calculations, the authors have developed a computing framework that allows computations on a wide range of computational platforms, including massively parallel machines. Because of the fast paced changes in this field, the modeling framework and scientific modules have been developed to be highly portable and efficient. Here, the authors present the important features of the framework and focus on the atmospheric chemistry module, named IMPACT, and its capabilities. Applications of IMPACT to aircraft studies will be presented.

  20. Air modeling: Air dispersion models; regulatory applications and technological advances

    SciTech Connect

    Miller, M.; Liles, R.

    1995-09-01

    Air dispersion models are a useful and practical tool for both industry and regulatory agencies. They serve as tools for engineering, permitting, and regulations development. Their cost effectiveness and ease of implementation compared to ambient monitoring is perhaps their most-appealing trait. Based on the current momentum within the U.S. EPA to develop better models and contain regulatory burdens on industry, it is likely that air dispersion modeling will be a major player in future air regulatory initiatives.

  1. Modeling the atmospheric chemistry of TICs

    NASA Astrophysics Data System (ADS)

    Henley, Michael V.; Burns, Douglas S.; Chynwat, Veeradej; Moore, William; Plitz, Angela; Rottmann, Shawn; Hearn, John

    2009-05-01

    An atmospheric chemistry model that describes the behavior and disposition of environmentally hazardous compounds discharged into the atmosphere was coupled with the transport and diffusion model, SCIPUFF. The atmospheric chemistry model was developed by reducing a detailed atmospheric chemistry mechanism to a simple empirical effective degradation rate term (keff) that is a function of important meteorological parameters such as solar flux, temperature, and cloud cover. Empirically derived keff functions that describe the degradation of target toxic industrial chemicals (TICs) were derived by statistically analyzing data generated from the detailed chemistry mechanism run over a wide range of (typical) atmospheric conditions. To assess and identify areas to improve the developed atmospheric chemistry model, sensitivity and uncertainty analyses were performed to (1) quantify the sensitivity of the model output (TIC concentrations) with respect to changes in the input parameters and (2) improve, where necessary, the quality of the input data based on sensitivity results. The model predictions were evaluated against experimental data. Chamber data were used to remove the complexities of dispersion in the atmosphere.

  2. Aqueous reactive species induced by a surface air discharge: Heterogeneous mass transfer and liquid chemistry pathways

    PubMed Central

    Liu, D. X.; Liu, Z. C.; Chen, C.; Yang, A. J.; Li, D.; Rong, M. Z.; Chen, H. L.; Kong, M. G.

    2016-01-01

    Plasma-liquid interaction is a critical area of plasma science and a knowledge bottleneck for many promising applications. In this paper, the interaction between a surface air discharge and its downstream sample of deionized water is studied with a system-level computational model, which has previously reached good agreement with experimental results. Our computational results reveal that the plasma-induced aqueous species are mainly H+, nitrate, nitrite, H2O2 and O3. In addition, various short-lived aqueous species are also induced, regardless whether they are generated in the gas phase first. The production/loss pathways for aqueous species are quantified for an air gap width ranging from 0.1 to 2 cm, of which heterogeneous mass transfer and liquid chemistry are found to play a dominant role. The short-lived reactive oxygen species (ROS) and reactive nitrogen species (RNS) are strongly coupled in liquid-phase reactions: NO3 is an important precursor for short-lived ROS, and in turn OH, O2− and HO2 play a crucial role for the production of short-lived RNS. Also, heterogeneous mass transfer depends strongly on the air gap width, resulting in two distinct scenarios separated by a critical air gap of 0.5 cm. The liquid chemistry is significantly different in these two scenarios. PMID:27033381

  3. Aqueous reactive species induced by a surface air discharge: Heterogeneous mass transfer and liquid chemistry pathways

    NASA Astrophysics Data System (ADS)

    Liu, D. X.; Liu, Z. C.; Chen, C.; Yang, A. J.; Li, D.; Rong, M. Z.; Chen, H. L.; Kong, M. G.

    2016-04-01

    Plasma-liquid interaction is a critical area of plasma science and a knowledge bottleneck for many promising applications. In this paper, the interaction between a surface air discharge and its downstream sample of deionized water is studied with a system-level computational model, which has previously reached good agreement with experimental results. Our computational results reveal that the plasma-induced aqueous species are mainly H+, nitrate, nitrite, H2O2 and O3. In addition, various short-lived aqueous species are also induced, regardless whether they are generated in the gas phase first. The production/loss pathways for aqueous species are quantified for an air gap width ranging from 0.1 to 2 cm, of which heterogeneous mass transfer and liquid chemistry are found to play a dominant role. The short-lived reactive oxygen species (ROS) and reactive nitrogen species (RNS) are strongly coupled in liquid-phase reactions: NO3 is an important precursor for short-lived ROS, and in turn OH, O2‑ and HO2 play a crucial role for the production of short-lived RNS. Also, heterogeneous mass transfer depends strongly on the air gap width, resulting in two distinct scenarios separated by a critical air gap of 0.5 cm. The liquid chemistry is significantly different in these two scenarios.

  4. Aqueous reactive species induced by a surface air discharge: Heterogeneous mass transfer and liquid chemistry pathways.

    PubMed

    Liu, D X; Liu, Z C; Chen, C; Yang, A J; Li, D; Rong, M Z; Chen, H L; Kong, M G

    2016-01-01

    Plasma-liquid interaction is a critical area of plasma science and a knowledge bottleneck for many promising applications. In this paper, the interaction between a surface air discharge and its downstream sample of deionized water is studied with a system-level computational model, which has previously reached good agreement with experimental results. Our computational results reveal that the plasma-induced aqueous species are mainly H(+), nitrate, nitrite, H2O2 and O3. In addition, various short-lived aqueous species are also induced, regardless whether they are generated in the gas phase first. The production/loss pathways for aqueous species are quantified for an air gap width ranging from 0.1 to 2 cm, of which heterogeneous mass transfer and liquid chemistry are found to play a dominant role. The short-lived reactive oxygen species (ROS) and reactive nitrogen species (RNS) are strongly coupled in liquid-phase reactions: NO3 is an important precursor for short-lived ROS, and in turn OH, O2(-) and HO2 play a crucial role for the production of short-lived RNS. Also, heterogeneous mass transfer depends strongly on the air gap width, resulting in two distinct scenarios separated by a critical air gap of 0.5 cm. The liquid chemistry is significantly different in these two scenarios. PMID:27033381

  5. Initiative to improve process representation in chemistry-climate models

    SciTech Connect

    Doherty, Sarah J.; Rasch, Philip J.; Ravishankara, A.R.

    2009-06-16

    The Atmospheric Chemistry and Climate Initiative (AC&C) will address the current large uncertainties in our understanding of chemistry-climate interactions for short-lived atmospheric chemical constituents (e.g. aerosols, ozone, and methane). Understanding what controls the distribution of these species, how they affect climate, and how their distributions might change with a changing climate are important for air quality and climate forecasts. AC&C will address this issue in its first phase through a series of modeling exercises designed to test models’ ability to reproduce observed changes in these species distributions, to produce a set of coordinated forecasts for their future distribution, and to understand how processes are represented in different models. Observational databases will be used to test the models and to better understand processes represented in the models. This article describes the plans for this first phase of activities and seeks participation from the research community.

  6. Stratospheric General Circulation with Chemistry Model (SGCCM)

    NASA Technical Reports Server (NTRS)

    Rood, Richard B.; Douglass, Anne R.; Geller, Marvin A.; Kaye, Jack A.; Nielsen, J. Eric; Rosenfield, Joan E.; Stolarski, Richard S.

    1990-01-01

    In the past two years constituent transport and chemistry experiments have been performed using both simple single constituent models and more complex reservoir species models. Winds for these experiments have been taken from the data assimilation effort, Stratospheric Data Analysis System (STRATAN).

  7. Diagnostic Analysis of Ozone Concentrations Simulated by Two Regional-Scale Air Quality Models

    EPA Science Inventory

    Since the Community Multiscale Air Quality modeling system (CMAQ) and the Weather Research and Forecasting with Chemistry model (WRF/Chem) use different approaches to simulate the interaction of meteorology and chemistry, this study compares the CMAQ and WRF/Chem air quality simu...

  8. A four-dimensional variational chemistry data assimilation scheme for Eulerian chemistry transport modeling

    NASA Astrophysics Data System (ADS)

    Eibern, Hendrik; Schmidt, Hauke

    1999-08-01

    The inverse problem of data assimilation of tropospheric trace gas observations into an Eulerian chemistry transport model has been solved by the four-dimensional variational technique including chemical reactions, transport, and diffusion. The University of Cologne European Air Pollution Dispersion Chemistry Transport Model 2 with the Regional Acid Deposition Model 2 gas phase mechanism is taken as the basis for developing a full four-dimensional variational data assimilation package, on the basis of the adjoint model version, which includes the adjoint operators of horizontal and vertical advection, implicit vertical diffusion, and the adjoint gas phase mechanism. To assess the potential and limitations of the technique without degrading the impact of nonperfect meteorological analyses and statistically not established error covariance estimates, artificial meteorological data and observations are used. The results are presented on the basis of a suite of experiments, where reduced records of artificial "observations" are provided to the assimilation procedure, while other "data" is retained for performance control of the analysis. The paper demonstrates that the four-dimensional variational technique is applicable for a comprehensive chemistry transport model in terms of computational and storage requirements on advanced parallel platforms. It is further shown that observed species can generally be analyzed, even if the "measurements" have unbiased random errors. More challenging experiments are presented, aiming to tax the skill of the method (1) by restricting available observations mostly to surface ozone observations for a limited assimilation interval of 6 hours and (2) by starting with poorly chosen first guess values. In this first such application to a three-dimensional chemistry transport model, success was also achieved in analyzing not only observed but also chemically closely related unobserved constituents.

  9. GEOS-5 Chemistry Transport Model User's Guide

    NASA Technical Reports Server (NTRS)

    Kouatchou, J.; Molod, A.; Nielsen, J. E.; Auer, B.; Putman, W.; Clune, T.

    2015-01-01

    The Goddard Earth Observing System version 5 (GEOS-5) General Circulation Model (GCM) makes use of the Earth System Modeling Framework (ESMF) to enable model configurations with many functions. One of the options of the GEOS-5 GCM is the GEOS-5 Chemistry Transport Model (GEOS-5 CTM), which is an offline simulation of chemistry and constituent transport driven by a specified meteorology and other model output fields. This document describes the basic components of the GEOS-5 CTM, and is a user's guide on to how to obtain and run simulations on the NCCS Discover platform. In addition, we provide information on how to change the model configuration input files to meet users' needs.

  10. A model of CO-CH4 global transport/chemistry. I - Chemistry model

    NASA Technical Reports Server (NTRS)

    Peters, L. K.; Kitada, T.

    1980-01-01

    A simplified chemistry model was developed to incorporate the CO-CH4 chemistry into the global transport model of these compounds. CO is important because of its effects on atmospheric chemistry and is partly responsible for controlling the hydroxyl radical (OH) concentration in the troposphere. The model includes the photodissociation rate coefficients expressed as functions of solar zenith angle and altitude, and it was applied to determine the sensitivity of the OH concentration to trace gaseous species, such as NOx, O3, and H2O. Also, the concentrations and diurnal variations of OH and HO2, and the contribution of individual reactions to OH generation and consumption were calculated.

  11. Dilution physics modeling: Dissolution/precipitation chemistry

    SciTech Connect

    Onishi, Y.; Reid, H.C.; Trent, D.S.

    1995-09-01

    This report documents progress made to date on integrating dilution/precipitation chemistry and new physical models into the TEMPEST thermal-hydraulics computer code. Implementation of dissolution/precipitation chemistry models is necessary for predicting nonhomogeneous, time-dependent, physical/chemical behavior of tank wastes with and without a variety of possible engineered remediation and mitigation activities. Such behavior includes chemical reactions, gas retention, solids resuspension, solids dissolution and generation, solids settling/rising, and convective motion of physical and chemical species. Thus this model development is important from the standpoint of predicting the consequences of various engineered activities, such as mitigation by dilution, retrieval, or pretreatment, that can affect safe operations. The integration of a dissolution/precipitation chemistry module allows the various phase species concentrations to enter into the physical calculations that affect the TEMPEST hydrodynamic flow calculations. The yield strength model of non-Newtonian sludge correlates yield to a power function of solids concentration. Likewise, shear stress is concentration-dependent, and the dissolution/precipitation chemistry calculations develop the species concentration evolution that produces fluid flow resistance changes. Dilution of waste with pure water, molar concentrations of sodium hydroxide, and other chemical streams can be analyzed for the reactive species changes and hydrodynamic flow characteristics.

  12. Model-Based Inquiries in Chemistry

    ERIC Educational Resources Information Center

    Khan, Samia

    2007-01-01

    In this paper, instructional strategies for sustaining model-based inquiry in an undergraduate chemistry class were analyzed through data collected from classroom observations, a student survey, and in-depth problem-solving sessions with the instructor and students. Analysis of teacher-student interactions revealed a cyclical pattern in which…

  13. Chemistry on the mesoscale: Modeling and measurement issues

    NASA Technical Reports Server (NTRS)

    Thompson, Anne; Pleim, John; Walcek, Christopher; Ching, Jason; Binkowski, Frank; Tao, Wei-Kuo; Dickerson, Russell; Pickering, Kenneth

    1993-01-01

    The topics covered include the following: Regional Acid Deposition Model (RADM) -- a coupled chemistry/mesoscale model; convection in RADM; unresolved issues for mesoscale modeling with chemistry -- nonprecipitating clouds; unresolved issues for mesoscale modeling with chemistry -- aerosols; tracer studies with Goddard Cumulus Ensemble Model (GCEM); field observations of trace gas transport in convection; and photochemical consequences of convection.

  14. Sensitivity Analysis in Complex Plasma Chemistry Models

    NASA Astrophysics Data System (ADS)

    Turner, Miles

    2015-09-01

    The purpose of a plasma chemistry model is prediction of chemical species densities, including understanding the mechanisms by which such species are formed. These aims are compromised by an uncertain knowledge of the rate constants included in the model, which directly causes uncertainty in the model predictions. We recently showed that this predictive uncertainty can be large--a factor of ten or more in some cases. There is probably no context in which a plasma chemistry model might be used where the existence of uncertainty on this scale could not be a matter of concern. A question that at once follows is: Which rate constants cause such uncertainty? In the present paper we show how this question can be answered by applying a systematic screening procedure--the so-called Morris method--to identify sensitive rate constants. We investigate the topical example of the helium-oxygen chemistry. Beginning with a model with almost four hundred reactions, we show that only about fifty rate constants materially affect the model results, and as few as ten cause most of the uncertainty. This means that the model can be improved, and the uncertainty substantially reduced, by focussing attention on this tractably small set of rate constants. Work supported by Science Foundation Ireland under grant08/SRC/I1411, and by COST Action MP1101 ``Biomedical Applications of Atmospheric Pressure Plasmas.''

  15. INEEL AIR MODELING PROTOCOL ext

    SciTech Connect

    C. S. Staley; M. L. Abbott; P. D. Ritter

    2004-12-01

    Various laws stemming from the Clean Air Act of 1970 and the Clean Air Act amendments of 1990 require air emissions modeling. Modeling is used to ensure that air emissions from new projects and from modifications to existing facilities do not exceed certain standards. For radionuclides, any new airborne release must be modeled to show that downwind receptors do not receive exposures exceeding the dose limits and to determine the requirements for emissions monitoring. For criteria and toxic pollutants, emissions usually must first exceed threshold values before modeling of downwind concentrations is required. This document was prepared to provide guidance for performing environmental compliance-driven air modeling of emissions from Idaho National Engineering and Environmental Laboratory facilities. This document assumes that the user has experience in air modeling and dose and risk assessment. It is not intended to be a "cookbook," nor should all recommendations herein be construed as requirements. However, there are certain procedures that are required by law, and these are pointed out. It is also important to understand that air emissions modeling is a constantly evolving process. This document should, therefore, be reviewed periodically and revised as needed. The document is divided into two parts. Part A is the protocol for radiological assessments, and Part B is for nonradiological assessments. This document is an update of and supersedes document INEEL/INT-98-00236, Rev. 0, INEEL Air Modeling Protocol. This updated document incorporates changes in some of the rules, procedures, and air modeling codes that have occurred since the protocol was first published in 1998.

  16. Gridded global surface ozone metrics for atmospheric chemistry model evaluation

    NASA Astrophysics Data System (ADS)

    Sofen, E. D.; Bowdalo, D.; Evans, M. J.; Apadula, F.; Bonasoni, P.; Cupeiro, M.; Ellul, R.; Galbally, I. E.; Girgzdiene, R.; Luppo, S.; Mimouni, M.; Nahas, A. C.; Saliba, M.; Tørseth, K.

    2016-02-01

    The concentration of ozone at the Earth's surface is measured at many locations across the globe for the purposes of air quality monitoring and atmospheric chemistry research. We have brought together all publicly available surface ozone observations from online databases from the modern era to build a consistent data set for the evaluation of chemical transport and chemistry-climate (Earth System) models for projects such as the Chemistry-Climate Model Initiative and Aer-Chem-MIP. From a total data set of approximately 6600 sites and 500 million hourly observations from 1971-2015, approximately 2200 sites and 200 million hourly observations pass screening as high-quality sites in regionally representative locations that are appropriate for use in global model evaluation. There is generally good data volume since the start of air quality monitoring networks in 1990 through 2013. Ozone observations are biased heavily toward North America and Europe with sparse coverage over the rest of the globe. This data set is made available for the purposes of model evaluation as a set of gridded metrics intended to describe the distribution of ozone concentrations on monthly and annual timescales. Metrics include the moments of the distribution, percentiles, maximum daily 8-hour average (MDA8), sum of means over 35 ppb (daily maximum 8-h; SOMO35), accumulated ozone exposure above a threshold of 40 ppbv (AOT40), and metrics related to air quality regulatory thresholds. Gridded data sets are stored as netCDF-4 files and are available to download from the British Atmospheric Data Centre (doi: 10.5285/08fbe63d-fa6d-4a7a-b952-5932e3ab0452). We provide recommendations to the ozone measurement community regarding improving metadata reporting to simplify ongoing and future efforts in working with ozone data from disparate networks in a consistent manner.

  17. Gridded global surface ozone metrics for atmospheric chemistry model evaluation

    NASA Astrophysics Data System (ADS)

    Sofen, E. D.; Bowdalo, D.; Evans, M. J.; Apadula, F.; Bonasoni, P.; Cupeiro, M.; Ellul, R.; Galbally, I. E.; Girgzdiene, R.; Luppo, S.; Mimouni, M.; Nahas, A. C.; Saliba, M.; Tørseth, K.; Wmo Gaw, Epa Aqs, Epa Castnet, Capmon, Naps, Airbase, Emep, Eanet Ozone Datasets, All Other Contributors To

    2015-07-01

    The concentration of ozone at the Earth's surface is measured at many locations across the globe for the purposes of air quality monitoring and atmospheric chemistry research. We have brought together all publicly available surface ozone observations from online databases from the modern era to build a consistent dataset for the evaluation of chemical transport and chemistry-climate (Earth System) models for projects such as the Chemistry-Climate Model Initiative and Aer-Chem-MIP. From a total dataset of approximately 6600 sites and 500 million hourly observations from 1971-2015, approximately 2200 sites and 200 million hourly observations pass screening as high-quality sites in regional background locations that are appropriate for use in global model evaluation. There is generally good data volume since the start of air quality monitoring networks in 1990 through 2013. Ozone observations are biased heavily toward North America and Europe with sparse coverage over the rest of the globe. This dataset is made available for the purposes of model evaluation as a set of gridded metrics intended to describe the distribution of ozone concentrations on monthly and annual timescales. Metrics include the moments of the distribution, percentiles, maximum daily eight-hour average (MDA8), SOMO35, AOT40, and metrics related to air quality regulatory thresholds. Gridded datasets are stored as netCDF-4 files and are available to download from the British Atmospheric Data Centre (doi:10.5285/08fbe63d-fa6d-4a7a-b952-5932e3ab0452). We provide recommendations to the ozone measurement community regarding improving metadata reporting to simplify ongoing and future efforts in working with ozone data from disparate networks in a consistent manner.

  18. Studying complex chemistries using PLASIMO's global model

    NASA Astrophysics Data System (ADS)

    Koelman, PMJ; Tadayon Mousavi, S.; Perillo, R.; Graef, WAAD; Mihailova, DB; van Dijk, J.

    2016-02-01

    The Plasimo simulation software is used to construct a Global Model of a CO2 plasma. A DBD plasma between two coaxial cylinders is considered, which is driven by a triangular input power pulse. The plasma chemistry is studied during this power pulse and in the afterglow. The model consists of 71 species that interact in 3500 reactions. Preliminary results from the model are presented. The model has been validated by comparing its results with those presented in Kozák et al. (Plasma Sources Science and Technology 23(4) p. 045004, 2014). A good qualitative agreement has been reached; potential sources of remaining discrepancies are extensively discussed.

  19. Feedbacks between air pollution and weather, part 2: Effects on chemistry

    NASA Astrophysics Data System (ADS)

    Makar, P. A.; Gong, W.; Hogrefe, C.; Zhang, Y.; Curci, G.; Žabkar, R.; Milbrandt, J.; Im, U.; Balzarini, A.; Baró, R.; Bianconi, R.; Cheung, P.; Forkel, R.; Gravel, S.; Hirtl, M.; Honzak, L.; Hou, A.; Jiménez-Guerrero, P.; Langer, M.; Moran, M. D.; Pabla, B.; Pérez, J. L.; Pirovano, G.; San José, R.; Tuccella, P.; Werhahn, J.; Zhang, J.; Galmarini, S.

    2015-08-01

    Fully-coupled air-quality models running in "feedback" and "no-feedback" configurations were compared against each other and observation network data as part of Phase 2 of the Air Quality Model Evaluation International Initiative. In the "no-feedback" mode, interactions between meteorology and chemistry through the aerosol direct and indirect effects were disabled, with the models reverting to climatologies of aerosol properties, or a no-aerosol weather simulation, while in the "feedback" mode, the model-generated aerosols were allowed to modify the models' radiative transfer and/or cloud formation processes. Annual simulations with and without feedbacks were conducted for domains in North America for the years 2006 and 2010, and for Europe for the year 2010. Comparisons against observations via annual statistics show model-to-model variation in performance is greater than the within-model variation associated with feedbacks. However, during the summer and during intense emission events such as the Russian forest fires of 2010, feedbacks have a significant impact on the chemical predictions of the models. The aerosol indirect effect was usually found to dominate feedbacks compared to the direct effect. The impacts of direct and indirect effects were often shown to be in competition, for predictions of ozone, particulate matter and other species. Feedbacks were shown to result in local and regional shifts of ozone-forming chemical regime, between NOx- and VOC-limited environments. Feedbacks were shown to have a substantial influence on biogenic hydrocarbon emissions and concentrations: North American simulations incorporating both feedbacks resulted in summer average isoprene concentration decreases of up to 10%, while European direct effect simulations during the Russian forest fire period resulted in grid average isoprene changes of -5 to +12.5%. The atmospheric transport and chemistry of large emitting sources such as plumes from forest fires and large cities

  20. Teaching Chemistry with Electron Density Models

    NASA Astrophysics Data System (ADS)

    Shusterman, Gwendolyn P.; Shusterman, Alan J.

    1997-07-01

    Linus Pauling once said that a topic must satisfy two criteria before it can be taught to students. First, students must be able to assimilate the topic within a reasonable amount of time. Second, the topic must be relevant to the educational needs and interests of the students. Unfortunately, the standard general chemistry textbook presentation of "electronic structure theory", set as it is in the language of molecular orbitals, has a difficult time satisfying either criterion. Many of the quantum mechanical aspects of molecular orbitals are too difficult for most beginning students to appreciate, much less master, and the few applications that are presented in the typical textbook are too limited in scope to excite much student interest. This article describes a powerful new method for teaching students about electronic structure and its relevance to chemical phenomena. This method, which we have developed and used for several years in general chemistry (G.P.S.) and organic chemistry (A.J.S.) courses, relies on computer-generated three-dimensional models of electron density distributions, and largely satisfies Pauling's two criteria. Students find electron density models easy to understand and use, and because these models are easily applied to a broad range of topics, they successfully convey to students the importance of electronic structure. In addition, when students finally learn about orbital concepts they are better prepared because they already have a well-developed three-dimensional picture of electronic structure to fall back on. We note in this regard that the types of models we use have found widespread, rigorous application in chemical research (1, 2), so students who understand and use electron density models do not need to "unlearn" anything before progressing to more advanced theories.

  1. Effects of stratospheric ozone recovery on tropospheric chemistry and air quality

    NASA Astrophysics Data System (ADS)

    Zhang, H.; Wu, S.; Wang, Y.

    2013-08-01

    The stratospheric ozone has decreased greatly since 1980 due to ozone depleting substances (ODSs). As a result of the implementation of the Montreal Protocol and its amendments and adjustments, stratospheric ozone is expected to recover towards its pre-1980 level in the coming decades. We examine the implications of stratospheric ozone recovery for the tropospheric chemistry and ozone air quality with a global chemical transport model (GEOS-Chem). Significant decreases in surface ozone photolysis rates due to stratospheric ozone recovery are simulated. Increases in ozone lifetime by up to 7% are calculated in the troposphere. The global average OH decreases by 1.74% and the global burden of tropospheric ozone increases by 0.78%. The perturbations to tropospheirc ozone and surface ozone show large seasonal and spatial variations. General increases in surface ozone are calculated for each season, with increases by up to 5% for some regions.

  2. Impacts of Stratospheric Ozone Change on Tropospheric Chemistry and Air Quality

    NASA Astrophysics Data System (ADS)

    Wu, S.; Zhang, H.

    2013-05-01

    The stratospheric ozone has decreased greatly since 1980 due to ozone depleting substances (ODSs). As a result of the implementation of the Montreal Protocol and its Amendments and Adjustments, stratospheric ozone is expected to recover towards its pre-1980 level in the coming decades. We examine the implications of stratospheric ozone recovery for the tropospheric chemistry and ozone air quality with a global chemical transport model (GEOS-Chem). Significant decreases in surface ozone photolysis rates due to stratospheric ozone recovery are simulated. Increases in ozone lifetime by up to 7% are calculated in the troposphere. The global average OH decreases by 1.74% and the global burden of tropospheric ozone increased by 0.78%. The perturbations to tropospheirc ozone and surface ozone show large seasonal and spatial variations. General increases in surface ozone are calculated for each season, with increases by up to 5% for some regions.

  3. Advances in atmospheric chemistry modeling: the LLNL impact tropospheric/stratospheric chemistry model

    SciTech Connect

    Rotman, D A; Atherton, C

    1999-10-07

    We present a unique modeling capability to understand the global distribution of trace gases and aerosols throughout both the troposphere and stratosphere. It includes the ability to simulate tropospheric chemistry that occurs both in the gas phase as well as on the surfaces of solid particles. We have used this capability to analyze observations from particular flight campaigns as well as averaged observed data. Results show the model to accurately simulate the complex chemistry occurring near the tropopause and throughout the troposphere and stratosphere.

  4. A paleoceanographic circulation and chemistry model

    SciTech Connect

    Southam, J.R. )

    1990-01-09

    We have developed a 3-D circulation and tracer field model for paleoceanographic applications. The development of the model was motivated by the desire to explore Cretaceous Oceanic Anoxic Events and ocean chemistry during glacial and interglacial modes of circulation. The bulk of paleoceanographic data is the consequences of biological processes operating in ancient oceans. This type of data represents the response to environmental conditions and can be used to reconstruct water mass properties. To infer both wind driven and thermohaline components of circulation in ancient oceans requires a model which relates circulation and water mass properties. With this motivation in mind we have formulated a model which satisfies the following criteria: (1) geostrophically balanced interior, (2) multiple sites for deep water production, (3) deep water production described by entraining plumes, (4) high vertical resolution in both velocity and property fields, (5) meridional varibility in wind stress and evaporation-precipitation rate, (6) applicable to basin scale where exchange with adjacent oceans described by flux conditions, and (7) the chemistry is coupled through the flux of particulate carbon sinking through the interior.

  5. Use of model compounds in coal chemistry

    SciTech Connect

    Collins, C J

    1980-01-01

    The use of model compounds in coal chemistry has been summarized. Several examples from the literature, and also from work at Oak Ridge National Laboratory have been used to illustrate the main principles involved. The current controversy on the subject of model compounds is believed to stem from a semantic misunderstanding owing to different definitions of what a model compound is. The definition of a model compound from the organic chemist's point of view is that it is a substance which may possess at least one property or structural feature suspected of being present in the sample investigated. The sample may be coal itself, a maceral, a coal-derived material or a hydrogen-donor solvent. It is stressed that a recognition of the structure-reactivity relationship in organic compounds is necessary to avoid false conclusions.

  6. Evaluation of the new EMAC-SWIFT chemistry climate model

    NASA Astrophysics Data System (ADS)

    Scheffler, Janice; Langematz, Ulrike; Wohltmann, Ingo; Rex, Markus

    2016-04-01

    It is well known that the representation of atmospheric ozone chemistry in weather and climate models is essential for a realistic simulation of the atmospheric state. Including atmospheric ozone chemistry into climate simulations is usually done by prescribing a climatological ozone field, by including a fast linear ozone scheme into the model or by using a climate model with complex interactive chemistry. While prescribed climatological ozone fields are often not aligned with the modelled dynamics, a linear ozone scheme may not be applicable for a wide range of climatological conditions. Although interactive chemistry provides a realistic representation of atmospheric chemistry such model simulations are computationally very expensive and hence not suitable for ensemble simulations or simulations with multiple climate change scenarios. A new approach to represent atmospheric chemistry in climate models which can cope with non-linearities in ozone chemistry and is applicable to a wide range of climatic states is the Semi-empirical Weighted Iterative Fit Technique (SWIFT) that is driven by reanalysis data and has been validated against observational satellite data and runs of a full Chemistry and Transport Model. SWIFT has recently been implemented into the ECHAM/MESSy (EMAC) chemistry climate model that uses a modular approach to climate modelling where individual model components can be switched on and off. Here, we show first results of EMAC-SWIFT simulations and validate these against EMAC simulations using the complex interactive chemistry scheme MECCA, and against observations.

  7. Modeling chemistry in and above snow at Summit, Greenland - Part 1: Model description and results

    NASA Astrophysics Data System (ADS)

    Thomas, J. L.; Stutz, J.; Lefer, B.; Huey, L. G.; Toyota, K.; Dibb, J. E.; von Glasow, R.

    2011-05-01

    Sun-lit snow is increasingly recognized as a chemical reactor that plays an active role in uptake, transformation, and release of atmospheric trace gases. Snow is known to influence boundary layer air on a local scale, and given the large global surface coverage of snow may also be significant on regional and global scales. We present a new detailed one-dimensional snow chemistry module that has been coupled to the 1-D atmospheric boundary layer model MISTRA. The new 1-D snow module, which is dynamically coupled to the overlaying atmospheric model, includes heat transport in the snowpack, molecular diffusion, and wind pumping of gases in the interstitial air. The model includes gas phase chemical reactions both in the interstitial air and the atmosphere. Heterogeneous and multiphase chemistry on atmospheric aerosol is considered explicitly. The chemical interaction of interstitial air with snow grains is simulated assuming chemistry in a liquid-like layer (LLL) on the grain surface. The coupled model, referred to as MISTRA-SNOW, was used to investigate snow as the source of nitrogen oxides (NOx) and gas phase reactive bromine in the atmospheric boundary layer in the remote snow covered Arctic (over the Greenland ice sheet) as well as to investigate the link between halogen cycling and ozone depletion that has been observed in interstitial air. The model is validated using data taken 10 June-13 June, 2008 as part of the Greenland Summit Halogen-HOx experiment (GSHOX). The model predicts that reactions involving bromide and nitrate impurities in the surface snow can sustain atmospheric NO and BrO mixing ratios measured at Summit, Greenland during this period.

  8. Hybrid regional air pollution models

    SciTech Connect

    Drake, R.L.

    1980-03-01

    This discussion deals with a family of air quality models for predicting and analyzing the fine particulate loading in the atmosphere, for assessing the extent and degree of visibility impairment, and for determining the potential of pollutants for increasing the acidity of soils and water. The major horizontal scales of interest are from 400km to 2000km; and the time scales may vary from several hours, to days, weeks, and a few months or years, depending on the EPA regulations being addressed. First the role air quality models play in the general family of atmospheric simulation models is described. Then, the characteristics of a well-designed, comprehensive air quality model are discussed. Following this, the specific objectives of this workshop are outlined, and their modeling implications are summarized. There are significant modeling differences produced by the choice of the coordinate system, whether it be the fixed Eulerian system, the moving Lagrangian system, or some hybrid of the two. These three systems are briefly discussed, and a list of hybrid models that are currently in use are given. Finally, the PNL regional transport model is outlined and a number of research needs are listed.

  9. Algebraic Turbulence-Chemistry Interaction Model

    NASA Technical Reports Server (NTRS)

    Norris, Andrew T.

    2012-01-01

    The results of a series of Perfectly Stirred Reactor (PSR) and Partially Stirred Reactor (PaSR) simulations are compared to each other over a wide range of operating conditions. It is found that the PaSR results can be simulated by a PSR solution with just an adjusted chemical reaction rate. A simple expression has been developed that gives the required change in reaction rate for a PSR solution to simulate the PaSR results. This expression is the basis of a simple turbulence-chemistry interaction model. The interaction model that has been developed is intended for use with simple one-step global reaction mechanisms and for steady-state flow simulations. Due to the simplicity of the model there is very little additional computational cost in adding it to existing CFD codes.

  10. Air Conditioner Compressor Performance Model

    SciTech Connect

    Lu, Ning; Xie, YuLong; Huang, Zhenyu

    2008-09-05

    During the past three years, the Western Electricity Coordinating Council (WECC) Load Modeling Task Force (LMTF) has led the effort to develop the new modeling approach. As part of this effort, the Bonneville Power Administration (BPA), Southern California Edison (SCE), and Electric Power Research Institute (EPRI) Solutions tested 27 residential air-conditioning units to assess their response to delayed voltage recovery transients. After completing these tests, different modeling approaches were proposed, among them a performance modeling approach that proved to be one of the three favored for its simplicity and ability to recreate different SVR events satisfactorily. Funded by the California Energy Commission (CEC) under its load modeling project, researchers at Pacific Northwest National Laboratory (PNNL) led the follow-on task to analyze the motor testing data to derive the parameters needed to develop a performance models for the single-phase air-conditioning (SPAC) unit. To derive the performance model, PNNL researchers first used the motor voltage and frequency ramping test data to obtain the real (P) and reactive (Q) power versus voltage (V) and frequency (f) curves. Then, curve fitting was used to develop the P-V, Q-V, P-f, and Q-f relationships for motor running and stalling states. The resulting performance model ignores the dynamic response of the air-conditioning motor. Because the inertia of the air-conditioning motor is very small (H<0.05), the motor reaches from one steady state to another in a few cycles. So, the performance model is a fair representation of the motor behaviors in both running and stalling states.

  11. Afterglow chemistry of atmospheric-pressure helium-oxygen plasmas with humid air impurity

    NASA Astrophysics Data System (ADS)

    Murakami, Tomoyuki; Niemi, Kari; Gans, Timo; O'Connell, Deborah; Graham, William G.

    2014-04-01

    The formation of reactive species in the afterglow of a radio-frequency-driven atmospheric-pressure plasma in a fixed helium-oxygen feed gas mixture (He+0.5%O2) with humid air impurity (a few hundred ppm) is investigated by means of an extensive global plasma chemical kinetics model. As an original objective, we explore the effects of humid air impurity on the biologically relevant reactive species in an oxygen-dependent system. After a few milliseconds in the afterglow environment, the densities of atomic oxygen (O) decreases from 1015 to 1013 cm-3 and singlet delta molecular oxygen (O2(1D)) of the order of 1015 cm-3 decreases by a factor of two, while the ozone (O3) density increases from 1014 to 1015 cm-3. Electrons and oxygen ionic species, initially of the order of 1011 cm-3, recombine much faster on the time scale of some microseconds. The formation of atomic hydrogen (H), hydroxyl radical (OH), hydroperoxyl (HO2), hydrogen peroxide (H2O2), nitric oxide (NO) and nitric acid (HNO3) resulting from the humid air impurity as well as the influence on the afterglow chemistry is clarified with particular emphasis on the formation of dominant reactive oxygen species (ROS). The model suggests that the reactive species predominantly formed in the afterglow are major ROS O2(1D) and O3 (of the order of 1015 cm-3) and rather minor hydrogen- and nitrogen-based reactive species OH, H2O2, HNO3 and NO2/NO3, of which densities are comparable to the O-atom density (of the order of 1013 cm-3). Furthermore, the model quantitatively reproduces the experimental results of independent O and O3 density measurements.

  12. College Students Solving Chemistry Problems: A Theoretical Model of Expertise

    ERIC Educational Resources Information Center

    Taasoobshirazi, Gita; Glynn, Shawn M.

    2009-01-01

    A model of expertise in chemistry problem solving was tested on undergraduate science majors enrolled in a chemistry course. The model was based on Anderson's "Adaptive Control of Thought-Rational" (ACT-R) theory. The model shows how conceptualization, self-efficacy, and strategy interact and contribute to the successful solution of quantitative,…

  13. Session on coupled atmospheric/chemistry coupled models

    NASA Technical Reports Server (NTRS)

    Thompson, Anne

    1993-01-01

    The session on coupled atmospheric/chemistry coupled models is reviewed. Current model limitations, current issues and critical unknowns, and modeling activity are addressed. Specific recommendations and experimental strategies on the following are given: multiscale surface layer - planetary boundary layer - chemical flux measurements; Eulerian budget study; and Langrangian experiment. Nonprecipitating cloud studies, organized convective systems, and aerosols - heterogenous chemistry are also discussed.

  14. Genetic Algorithm Approaches to Prebiobiotic Chemistry Modeling

    NASA Technical Reports Server (NTRS)

    Lohn, Jason; Colombano, Silvano

    1997-01-01

    We model an artificial chemistry comprised of interacting polymers by specifying two initial conditions: a distribution of polymers and a fixed set of reversible catalytic reactions. A genetic algorithm is used to find a set of reactions that exhibit a desired dynamical behavior. Such a technique is useful because it allows an investigator to determine whether a specific pattern of dynamics can be produced, and if it can, the reaction network found can be then analyzed. We present our results in the context of studying simplified chemical dynamics in theorized protocells - hypothesized precursors of the first living organisms. Our results show that given a small sample of plausible protocell reaction dynamics, catalytic reaction sets can be found. We present cases where this is not possible and also analyze the evolved reaction sets.

  15. Stratospheric Heterogeneous Chemistry and Microphysics: Model Development, Validation and Applications

    NASA Technical Reports Server (NTRS)

    Turco, Richard P.

    1996-01-01

    The objectives of this project are to: define the chemical and physical processes leading to stratospheric ozone change that involve polar stratospheric clouds (PSCS) and the reactions occurring on the surfaces of PSC particles; study the formation processes, and the physical and chemical properties of PSCS, that are relevant to atmospheric chemistry and to the interpretation of field measurements taken during polar stratosphere missions; develop quantitative models describing PSC microphysics and heterogeneous chemical processes; assimilate laboratory and field data into these models; and calculate the extent of chemical processing on PSCs and the impact of specific microphysical processes on polar composition and ozone depletion. During the course of the project, a new coupled microphysics/physical-chemistry/ photochemistry model for stratospheric sulfate aerosols and nitric acid and ice PSCs was developed and applied to analyze data collected during NASA's Arctic Airborne Stratospheric Expedition-II (AASE-II) and other missions. In this model, detailed treatments of multicomponent sulfate aerosol physical chemistry, sulfate aerosol microphysics, polar stratospheric cloud microphysics, PSC ice surface chemistry, as well as homogeneous gas-phase chemistry were included for the first time. In recent studies focusing on AASE measurements, the PSC model was used to analyze specific measurements from an aircraft deployment of an aerosol impactor, FSSP, and NO(y) detector. The calculated results are in excellent agreement with observations for particle volumes as well as NO(y) concentrations, thus confirming the importance of supercooled sulfate/nitrate droplets in PSC formation. The same model has been applied to perform a statistical study of PSC properties in the Northern Hemisphere using several hundred high-latitude air parcel trajectories obtained from Goddard. The rates of ozone depletion along trajectories with different meteorological histories are presently

  16. Bromine and heavy halide chemistry at the air/water and air/ice interfaces: a computational approach

    NASA Astrophysics Data System (ADS)

    Gladich, I.; Shepson, P. B.; Szleifer, I.; Carignano, M.

    2010-12-01

    The air-water and air-ice interfaces are critically important surfaces, with respect to the physical and chemical properties of the Earth's atmosphere. In particular chloride, bromide and iodide ions are strongly involved in the reactions occurring at aerosol surfaces that are hydrated and at the air-ice interface in the polar boundary layer. Unfortunately, experimental access to these interfaces are quite problematic and the computational approach, based on molecular dynamic simulations and quantum mechanic calculations, is an interesting alternative approach. In this work, molecular dynamic (MD) simulations are used to study the halide enhancements at the air-water interface in the case of a dilute mixture of iodide, bromide and chloride ions. The MD results show how the air- water halide enhancement is different in the case of mixtures from the case of binary solutions (i.e. anions plus counter-positive ions) and how the presence of these halides at the interfaces depends from their relative concentrations in solution. In detail, heavy halides are strongly enhanced at the interfaces even if they are minor constituents in the bulk. Furthermore the enhancement of the larger halide ions, like bromide, at the surface is greater if lighter halides, like chloride, are in greater excess in the bulk. The applications of this last result on some real system, like sea-water, and the importance of bromide ions in the polar chemistry of ozone depletion events suggest a combined approach, MD and quantum mechanism (QM) calculation, to investigate the ozonation reaction of bromide (Br-+O3 → BrO-+O2 ) in the ice-QLL and in bulk water. The study of the reaction constants suggests how the different environments can affect the kinetics of such reaction. These results can help to understand the complex chemistry occurring at the air-water interface of hydrated aerosol and at the air-ice interface in the polar boundary layer.

  17. Modeling SOAaq Formation: Explicit Organic Chemistry in Cloud Droplets with CMAQ

    NASA Astrophysics Data System (ADS)

    Carlton, A. G.; Sareen, N.; Fahey, K.; Hutzell, W. T.

    2013-12-01

    Aqueous multiphase chemistry in the atmosphere has a substantial impact on climate and can lead to air quality changes that adversely impact human health and the environment. The chemistry is complex because of the variety of compounds present in the atmosphere and the phase transitions associated with multiphase reactions. These reactions can lead to the formation of secondary organic aerosols (SOAAQ) in the atmosphere. When included, current photochemical models typically use a simple parameterization to describe SOAAQ formation. Here, we discuss the implementation of explicit aqueous SOA chemistry in a box model of the CMAQ 5.0.1 aqueous phase chemistry mechanism using the Kinetic PreProcessor (KPP). The expanded chemistry model includes reactions of glyoxal, methylglyoxal, and glycolaldehyde as precursors to form SOAAQ and is based on the mechanism from Lim et. al. 2010. The current aqueous phase chemistry module in CMAQ uses a forward Euler method to solve the system of oxidation equations, estimating the pH with a bisection method assuming electroneutrality, and multiphase processes are solved sequentially. This is not robust for systems with large dynamic range (e.g., multiphase systems), and inhibits expansion of the aqueous phase chemical mechanism to adequately incorporate the growing body of literature that describes multiphase organic chemistry. The KPP solver allows for all processes to be solved simultaneously and facilitates expansion of the current mechanism. Addition of explicit organic reactions and H2O2 photolysis in the KPP box model results in increased mass of organic aerosol and more realistic predictions. For particulate matter focused air quality management strategies to be effective, it is important that models move away from the yield-based approach currently used and expand to include more explicit organic chemistry.

  18. Uncertainty in Air Quality Modeling.

    NASA Astrophysics Data System (ADS)

    Fox, Douglas G.

    1984-01-01

    Under the direction of the AMS Steering Committee for the EPA Cooperative Agreement on Air Quality Modeling, a small group of scientists convened to consider the question of uncertainty in air quality modeling. Because the group was particularly concerned with the regulatory use of models, its discussion focused on modeling tall stack, point source emissions.The group agreed that air quality model results should be viewed as containing both reducible error and inherent uncertainty. Reducible error results from improper or inadequate meteorological and air quality data inputs, and from inadequacies in the models. Inherent uncertainty results from the basic stochastic nature of the turbulent atmospheric motions that are responsible for transport and diffusion of released materials. Modelers should acknowledge that all their predictions to date contain some associated uncertainty and strive also to quantify uncertainty.How can the uncertainty be quantified? There was no consensus from the group as to precisely how uncertainty should be calculated. One subgroup, which addressed statistical procedures, suggested that uncertainty information could be obtained from comparisons of observations and predictions. Following recommendations from a previous AMS workshop on performance evaluation (Fox. 1981), the subgroup suggested construction of probability distribution functions from the differences between observations and predictions. Further, they recommended that relatively new computer-intensive statistical procedures be considered to improve the quality of uncertainty estimates for the extreme value statistics of interest in regulatory applications.A second subgroup, which addressed the basic nature of uncertainty in a stochastic system, also recommended that uncertainty be quantified by consideration of the differences between observations and predictions. They suggested that the average of the difference squared was appropriate to isolate the inherent uncertainty that

  19. Troposphere-Stratosphere Coupled Chemistry-Climate Interactions: From Global Warming Projections to Air Quality

    NASA Astrophysics Data System (ADS)

    Nowack, P. J.; Abraham, N. L.; Maycock, A. C.; Braesicke, P.; Pyle, J. A.

    2015-12-01

    Changes in stratospheric composition can affect tropospheric composition and vice versa. Of particular interest are trace gas concentrations at the interface between these two atmospheric layers in the tropical upper troposphere and lower stratosphere (UTLS). This is due to the crucial importance of composition changes in the UTLS for the global energy budget. In a recent study (Nowack et al., 2015), we provided further evidence that composition changes in the tropical UTLS can significantly affect global warming projections. Using a state-of-the-art atmosphere-ocean chemistry-climate model, we found a ~20% smaller global warming in response to an abrupt 4xCO2 forcing if composition feedbacks were included in the calculations as compared to simulations in which composition feedbacks were not considered. We attributed this large difference in surface warming mainly to circulation-driven decreases in tropical UTLS ozone and related changes in stratospheric water vapor, partly counteracted by simultaneous changes in ice clouds. Here, we explain why this result is expected to differ between models and how, inter alia, tropospheric chemical mechanisms can contribute to this uncertainty. We highlight that improving our understanding of processes in the tropical UTLS and their representation in Earth system models remains a key challenge in climate research.Finally, taking geoengineering as a new example, we show that changes in the stratosphere can have an impact on air quality in the troposphere. In particular, we explain for a simple solar radiation management scenario how changes in surface ozone can be linked to changes in meteorology and composition in the troposphere and stratosphere. In conclusion, we highlight the importance of considering air quality impacts when evaluating a variety of geoengineering scenarios. Reference: Nowack, P.J., Abraham, N.L., Maycock, A.C., Braesicke, P., Gregory, J.M., Joshi, M.M., Osprey, A., and Pyle, J.A. Nature Climate Change 5, 41

  20. Meteorological and air pollution modeling for an urban airport

    NASA Technical Reports Server (NTRS)

    Swan, P. R.; Lee, I. Y.

    1980-01-01

    Results are presented of numerical experiments modeling meteorology, multiple pollutant sources, and nonlinear photochemical reactions for the case of an airport in a large urban area with complex terrain. A planetary boundary-layer model which predicts the mixing depth and generates wind, moisture, and temperature fields was used; it utilizes only surface and synoptic boundary conditions as input data. A version of the Hecht-Seinfeld-Dodge chemical kinetics model is integrated with a new, rapid numerical technique; both the San Francisco Bay Area Air Quality Management District source inventory and the San Jose Airport aircraft inventory are utilized. The air quality model results are presented in contour plots; the combined results illustrate that the highly nonlinear interactions which are present require that the chemistry and meteorology be considered simultaneously to make a valid assessment of the effects of individual sources on regional air quality.

  1. A New Definition of Models and Modeling in Chemistry's Teaching

    NASA Astrophysics Data System (ADS)

    Chamizo, José A.

    2013-07-01

    The synthesis of new chemical compounds makes it the most productive science. Unfortunately chemistry education practice has not been driven to any great extent by research findings, philosophical positions or advances in new ways of approaching knowledge. The changes that have occurred in textbooks during the past three decades do not show any real recognition of these. Despite previously reported different types of models in this paper, from an `empirical reliability with minimal realism' approach to realism, a new simple and broad definition, a typology of models and their relation with modeling is presented.

  2. Chemistry Modeling for Aerothermodynamics and TPS

    NASA Technical Reports Server (NTRS)

    Wang, Dun-You; Stallcop, James R.; Dateo, Christopher E.; Schwenke, David W.; Haliciogiu, Timur; Huo, Winifred

    2004-01-01

    Recent advances in supercomputers and highly scalable quantum chemistry software render computational chemistry methods a viable means of providing chemistry data for aerothermal analysis at a specific level of confidence. Four examples of first principles quantum chemistry calculations will be presented. The study of the highly nonequilibrium rotational distribution of nitrogen molecule from the exchange reaction N + N2 illustrates how chemical reactions can influence the rotational distribution. The reaction C2H + H2 is one example of a radical reaction that occurs during hypersonic entry into a methane containing atmosphere. A study of the etching of Si surface illustrates our approach to surface reactions. A recently developed web accessible database and software tool (DDD) that provides the radiation profile of diatomic molecules is also described.

  3. Chemistry Modeling for Aerothermodynamics and TPS

    NASA Technical Reports Server (NTRS)

    Wang, Dunyou; Stallcop, James R.; Dateo, Christopher e.; Schwenke, David W.; Halicioglu, Timur; Huo, winifred M.

    2005-01-01

    Recent advances in supercomputers and highly scalable quantum chemistry software render computational chemistry methods a viable means of providing chemistry data for aerothermal analysis at a specific level of confidence. Four examples of first principles quantum chemistry calculations will be presented. Study of the highly nonequilibrium rotational distribution of a nitrogen molecule from the exchange reaction N + N2 illustrates how chemical reactions can influence rotational distribution. The reaction C2H + H2 is one example of a radical reaction that occurs during hypersonic entry into an atmosphere containing methane. A study of the etching of a Si surface illustrates our approach to surface reactions. A recently developed web accessible database and software tool (DDD) that provides the radiation profile of diatomic molecules is also described.

  4. Modeling the chemistry of plasma polymerization using mass spectrometry.

    PubMed

    Ihrig, D F; Stockhaus, J; Scheide, F; Winkelhake, Oliver; Streuber, Oliver

    2003-04-01

    The goal of the project is a solvent free painting shop. The environmental technologies laboratory is developing processes of plasma etching and polymerization. Polymerized thin films are first-order corrosion protection and primer for painting. Using pure acetylene we get very nice thin films which were not bonded very well. By using air as bulk gas it is possible to polymerize, in an acetylene plasma, well bonded thin films which are stable first-order corrosion protections and good primers. UV/Vis spectroscopy shows nitrogen oxide radicals in the emission spectra of pure nitrogen and air. But nitrogen oxide is fully suppressed in the presence of acetylene. IR spectroscopy shows only C=O, CH(2) and CH(3) groups but no nitrogen species. With the aid of UV/Vis spectra and the chemistry of ozone formation it is possible to define reactive traps and steps, molecule depletion and processes of proton scavenging and proton loss. Using a numerical model it is possible to evaluate these processes and to calculate theoretical mass spectra. Adjustment of theoretical mass spectra to real measurements leads to specific channels of polymerization which are driven by radicals especially the acetyl radical. The estimated theoretical mass spectra show the specific channels of these chemical processes. It is possible to quantify these channels. This quantification represents the mass flow through this chemical system. With respect to these chemical processes it is possible to have an idea of pollutant production processes.

  5. Modeling the chemistry of plasma polymerization using mass spectrometry.

    PubMed

    Ihrig, D F; Stockhaus, J; Scheide, F; Winkelhake, Oliver; Streuber, Oliver

    2003-04-01

    The goal of the project is a solvent free painting shop. The environmental technologies laboratory is developing processes of plasma etching and polymerization. Polymerized thin films are first-order corrosion protection and primer for painting. Using pure acetylene we get very nice thin films which were not bonded very well. By using air as bulk gas it is possible to polymerize, in an acetylene plasma, well bonded thin films which are stable first-order corrosion protections and good primers. UV/Vis spectroscopy shows nitrogen oxide radicals in the emission spectra of pure nitrogen and air. But nitrogen oxide is fully suppressed in the presence of acetylene. IR spectroscopy shows only C=O, CH(2) and CH(3) groups but no nitrogen species. With the aid of UV/Vis spectra and the chemistry of ozone formation it is possible to define reactive traps and steps, molecule depletion and processes of proton scavenging and proton loss. Using a numerical model it is possible to evaluate these processes and to calculate theoretical mass spectra. Adjustment of theoretical mass spectra to real measurements leads to specific channels of polymerization which are driven by radicals especially the acetyl radical. The estimated theoretical mass spectra show the specific channels of these chemical processes. It is possible to quantify these channels. This quantification represents the mass flow through this chemical system. With respect to these chemical processes it is possible to have an idea of pollutant production processes. PMID:12707764

  6. Molecular Modeling and Computational Chemistry at Humboldt State University.

    ERIC Educational Resources Information Center

    Paselk, Richard A.; Zoellner, Robert W.

    2002-01-01

    Describes a molecular modeling and computational chemistry (MM&CC) facility for undergraduate instruction and research at Humboldt State University. This facility complex allows the introduction of MM&CC throughout the chemistry curriculum with tailored experiments in general, organic, and inorganic courses as well as a new molecular modeling…

  7. Representational Translation with Concrete Models in Organic Chemistry

    ERIC Educational Resources Information Center

    Stull, Andrew T.; Hegarty, Mary; Dixon, Bonnie; Stieff, Mike

    2012-01-01

    In representation-rich domains such as organic chemistry, students must be facile and accurate when translating between different 2D representations, such as diagrams. We hypothesized that translating between organic chemistry diagrams would be more accurate when concrete models were used because difficult mental processes could be augmented by…

  8. Urban Air Quality Modelling with AURORA: Prague and Bratislava

    NASA Astrophysics Data System (ADS)

    Veldeman, N.; Viaene, P.; De Ridder, K.; Peelaerts, W.; Lauwaet, D.; Muhammad, N.; Blyth, L.

    2012-04-01

    The European Commission, in its strategy to protect the health of the European citizens, states that in order to assess the impact of air pollution on public health, information on long-term exposure to air pollution should be available. Currently, indicators of air quality are often being generated using measured pollutant concentrations. While air quality monitoring stations data provide accurate time series information at specific locations, air quality models have the advantage of being able to assess the spatial variability of air quality (for different resolutions) and predict air quality in the future based on different scenarios. When running such air quality models at a high spatial and temporal resolution, one can simulate the actual situation as closely as possible, allowing for a detailed assessment of the risk of exposure to citizens from different pollutants. AURORA (Air quality modelling in Urban Regions using an Optimal Resolution Approach), a prognostic 3-dimensional Eulerian chemistry-transport model, is designed to simulate urban- to regional-scale atmospheric pollutant concentration and exposure fields. The AURORA model also allows to calculate the impact of changes in land use (e.g. planting of trees) or of emission reduction scenario's on air quality. AURORA is currently being applied within the ESA atmospheric GMES service, PASODOBLE (http://www.myair-eu.org), that delivers information on air quality, greenhouse gases, stratospheric ozone, … At present there are two operational AURORA services within PASODOBLE. Within the "Air quality forecast service" VITO delivers daily air quality forecasts for Belgium at a resolution of 5 km and for the major Belgian cities: Brussels, Ghent, Antwerp, Liege and Charleroi. Furthermore forecast services are provided for Prague, Czech Republic and Bratislava, Slovakia, both at a resolution of 1 km. The "Urban/regional air quality assessment service" provides urban- and regional-scale maps (hourly resolution

  9. Developing enhancement models for first-year chemistry concepts

    NASA Astrophysics Data System (ADS)

    Storer, Donald A.

    2000-10-01

    This dissertation consists of three units, each of which addresses a topic in one of three major categories of chemical education research as required by the Ph.D. program in chemistry with emphasis in chemical education at Miami University. Unit I, Modification of First-Year Chemistry Laboratory Experiences to Implement a Capstone, addresses the category on Development and Testing of Chemistry Courses or Learning Units and demonstrates an approach to implementing a multi-week capstone project as a part of the laboratory curriculum. The work outlined in Unit I demonstrates how this was accomplished in a traditional first-year chemistry setting by modifying the content of traditional first-year chemistry experiments and having the students complete a capstone project that addresses multiple content areas. Unit II, Assessment of a Materials Development Model, addresses the Development and Testing of Chemistry-Based Instructional Materials category. This study determines the effectiveness of a materials development model in producing a publishable quality student monograph and instructor's guide to be used in chemical technology education. The materials development model described in Unit II was used to develop a student monograph (which contains ten laboratory activities) and instructor's guide that could be used in a chemical technology education curriculum. Unit III, Predicting Performance in General Chemistry at Miami University Using ACT and SAT Test Scores, is a project in the category of Research in Student Learning of Chemistry. From a subject pool of 2,764 first-year chemistry students taking General Chemistry at Miami University, Oxford during the fall of the years 1993 and 1994, a sub-sample of 1,023 subjects for which complete data was available was used to develop regression equations based on ACT or SAT scores to predict performance in first-year chemistry.

  10. Air pollution modeling and its application III

    SciTech Connect

    De Wispelaere, C.

    1984-01-01

    This book focuses on the Lagrangian modeling of air pollution. Modeling cooling tower and power plant plumes, modeling the dispersion of heavy gases, remote sensing as a tool for air pollution modeling, dispersion modeling including photochemistry, and the evaluation of model performances in practical applications are discussed. Specific topics considered include dispersion in the convective boundary layer, the application of personal computers to Lagrangian modeling, the dynamic interaction of cooling tower and stack plumes, the diffusion of heavy gases, correlation spectrometry as a tool for mesoscale air pollution modeling, Doppler acoustic sounding, tetroon flights, photochemical air quality simulation modeling, acid deposition of photochemical oxidation products, atmospheric diffusion modeling, applications of an integral plume rise model, and the estimation of diffuse hydrocarbon leakages from petrochemical factories. This volume constitutes the proceedings of the Thirteenth International Technical Meeting on Air Pollution Modeling and Its Application held in France in 1982.

  11. Impact of inherent meteorology uncertainty on air quality model predictions

    NASA Astrophysics Data System (ADS)

    Gilliam, Robert C.; Hogrefe, Christian; Godowitch, James M.; Napelenok, Sergey; Mathur, Rohit; Rao, S. Trivikrama

    2015-12-01

    It is well established that there are a number of different classifications and sources of uncertainties in environmental modeling systems. Air quality models rely on two key inputs, namely, meteorology and emissions. When using air quality models for decision making, it is important to understand how uncertainties in these inputs affect the simulated concentrations. Ensembles are one method to explore how uncertainty in meteorology affects air pollution concentrations. Most studies explore this uncertainty by running different meteorological models or the same model with different physics options and in some cases combinations of different meteorological and air quality models. While these have been shown to be useful techniques in some cases, we present a technique that leverages the initial condition perturbations of a weather forecast ensemble, namely, the Short-Range Ensemble Forecast system to drive the four-dimensional data assimilation in the Weather Research and Forecasting (WRF)-Community Multiscale Air Quality (CMAQ) model with a key focus being the response of ozone chemistry and transport. Results confirm that a sizable spread in WRF solutions, including common weather variables of temperature, wind, boundary layer depth, clouds, and radiation, can cause a relatively large range of ozone-mixing ratios. Pollutant transport can be altered by hundreds of kilometers over several days. Ozone-mixing ratios of the ensemble can vary as much as 10-20 ppb or 20-30% in areas that typically have higher pollution levels.

  12. Integrated Meteorology and Chemistry Modeling: Evaluation and Research Needs

    EPA Science Inventory

    Over the past decade several online integrated atmospheric chemical-transport and meteorology modeling systems with varying levels of interactions among different atmospheric processes have been developed. A variety of approaches to meteorology-chemistry integration with differe...

  13. New Mechanistic Pathways for Criegee-Water Chemistry at the Air/Water Interface.

    PubMed

    Zhu, Chongqin; Kumar, Manoj; Zhong, Jie; Li, Lei; Francisco, Joseph S; Zeng, Xiao Cheng

    2016-09-01

    Understanding Criegee chemistry has become one of central topics in atmospheric research recently. The reaction of Criegee intermediates with gas-phase water clusters has been widely viewed as a key Criegee reaction in the troposphere. However, the effect of aerosols or clouds on Criegee chemistry has received little attention. In this work, we have investigated the reaction between the smallest Criegee intermediate, CH2OO, and water clusters in the gas phase, as well as at the air/water surface using ab initio quantum chemical calculations and adaptive buffered force quantum mechanics/molecular mechanics (QM/MM) dynamics simulations. Our simulation results show that the typical time scale for the reaction of CH2OO with water at the air/water interface is on the order of a few picoseconds, 2-3 orders of magnitude shorter than that in the gas phase. Importantly, the adbf-QM/MM dynamics simulations suggest several reaction pathways for the CH2OO + water reaction at the air/water interface, including the loop-structure-mediated mechanism and the stepwise mechanism. Contrary to the conventional gas-phase CH2OO reaction, the loop-structure is not a prerequisite for the stepwise mechanism. For the latter, a water molecule and the CH2OO at the air/water interface, upon their interaction, can result in the formation of (H3O)(+) and (OH)CH2(OO)(-). Thereafter, a hydrogen bond can be formed between (H3O)(+) and the terminal oxygen atom of (OH)CH2(OO)(-), leading to direct proton transfer and the formation of α-hydroxy methylperoxide, HOCH2OOH. The mechanistic insights obtained from this simulation study should motivate future experimental studies of the effect of water clouds on Criegee chemistry.

  14. New Mechanistic Pathways for Criegee-Water Chemistry at the Air/Water Interface.

    PubMed

    Zhu, Chongqin; Kumar, Manoj; Zhong, Jie; Li, Lei; Francisco, Joseph S; Zeng, Xiao Cheng

    2016-09-01

    Understanding Criegee chemistry has become one of central topics in atmospheric research recently. The reaction of Criegee intermediates with gas-phase water clusters has been widely viewed as a key Criegee reaction in the troposphere. However, the effect of aerosols or clouds on Criegee chemistry has received little attention. In this work, we have investigated the reaction between the smallest Criegee intermediate, CH2OO, and water clusters in the gas phase, as well as at the air/water surface using ab initio quantum chemical calculations and adaptive buffered force quantum mechanics/molecular mechanics (QM/MM) dynamics simulations. Our simulation results show that the typical time scale for the reaction of CH2OO with water at the air/water interface is on the order of a few picoseconds, 2-3 orders of magnitude shorter than that in the gas phase. Importantly, the adbf-QM/MM dynamics simulations suggest several reaction pathways for the CH2OO + water reaction at the air/water interface, including the loop-structure-mediated mechanism and the stepwise mechanism. Contrary to the conventional gas-phase CH2OO reaction, the loop-structure is not a prerequisite for the stepwise mechanism. For the latter, a water molecule and the CH2OO at the air/water interface, upon their interaction, can result in the formation of (H3O)(+) and (OH)CH2(OO)(-). Thereafter, a hydrogen bond can be formed between (H3O)(+) and the terminal oxygen atom of (OH)CH2(OO)(-), leading to direct proton transfer and the formation of α-hydroxy methylperoxide, HOCH2OOH. The mechanistic insights obtained from this simulation study should motivate future experimental studies of the effect of water clouds on Criegee chemistry. PMID:27509207

  15. Feedbacks between Air Pollution and Weather, Part 2: Effects on Chemistry.

    EPA Science Inventory

    Fully-coupled air-quality models running in “feedback” and “no-feedback” configurations were compared against each other and observation network data as part of Phase 2 of the Air Quality Model Evaluation International Initiative. In the “no-feedback” mode, interactions between m...

  16. Modeling the Explicit Chemistry of Anthropogenic and Biogenic Organic Aerosols

    SciTech Connect

    Madronich, Sasha

    2015-12-09

    The atmospheric burden of Secondary Organic Aerosols (SOA) remains one of the most important yet uncertain aspects of the radiative forcing of climate. This grant focused on improving our quantitative understanding of SOA formation and evolution, by developing, applying, and improving a highly detailed model of atmospheric organic chemistry, the Generation of Explicit Chemistry and Kinetics of Organics in the Atmosphere (GECKO-A) model. Eleven (11) publications have resulted from this grant.

  17. Validation of a 3-D hemispheric nested air pollution model

    NASA Astrophysics Data System (ADS)

    Frohn, L. M.; Christensen, J. H.; Brandt, J.; Geels, C.; Hansen, K. M.

    2003-07-01

    Several air pollution transport models have been developed at the National Environmental Research Institute in Denmark over the last decade (DREAM, DEHM, ACDEP and DEOM). A new 3-D nested Eulerian transport-chemistry model: REGIonal high resolutioN Air pollution model (REGINA) is based on modules and parameterisations from these models as well as new methods. The model covers the majority of the Northern Hemisphere with currently one nest implemented. The horizontal resolution in the mother domain is 150 km × 150 km, and the nesting factor is three. A chemical scheme (originally 51 species) has been extended with a detailed description of the ammonia chemistry and implemented in the model. The mesoscale numerical weather prediction model MM5v2 is used as meteorological driver for the model. The concentrations of air pollutants, such as sulphur and nitrogen in various forms, have been calculated, applying zero nesting and one nest. The model setup is currently being validated by comparing calculated values of concentrations to measurements from approximately 100 stations included in the European Monitoring and Evalutation Programme (EMEP). The present paper describes the physical processes and parameterisations of the model together with the modifications of the chemical scheme. Validation of the model calculations by comparison to EMEP measurements for a summer and a winter month is shown and discussed. Furthermore, results from a sensitivity study of the model performance with respect to resolution in emission and meteorology input data is presented. Finally the future prospects of the model are discussed. The overall validation shows that the model performs well with respect to correlation for both monthly and daily mean values.

  18. Model for Simulating Aerosol Interactions and Chemistry (MOSAIC)

    SciTech Connect

    Zaveri, Rahul A.; Easter, Richard C.; Fast, Jerome D.; Peters, Len K.

    2008-07-03

    This paper describes the development and evaluation of a new Model for Simulating Aerosol Interactions and Chemistry (MOSAIC), with a special focus on addressing the long-standing issues associated with solving the dynamic partitioning of semi-volatile inorganic gases (HNO3, HCl, and NH3) to size-distributed atmospheric aerosol particles. The coupled ordinary differential equations (ODE) for dynamic gas-particle mass transfer are extremely stiff, and the available numerical techniques are either too expensive or produce oscillatory and/or inaccurate steady-state solutions. These limitations are overcome in MOSAIC, which couples an accurate and computationally efficient thermodynamic module [Zaveri et al., 2005a,b] with a new dynamic gas-particle partitioning module described here. The algorithm involves time-split integrations of non-volatile and semi-volatile species, and a new concept of “dynamic pH” and an adaptive time-stepping scheme hold the key to smooth, accurate, and efficient solutions over the entire relative humidity range. MOSAIC is found to be in excellent agreement with a benchmark version of the model that uses LSODES (a Gear solver) for rigorously integrating the stiff ODEs. The steady-state MOSAIC results for monodisperse aerosol test cases are also in excellent agreement with those obtained with the benchmark equilibrium model AIM. MOSAIC is also evaluated within a 3-D model, and the average CPU speed is estimated to be over 100 times faster than the dynamic aerosol model MADM [Pilinis et al., 2000]. These results suggest that MOSAIC is highly attractive for use in 3-D aerosol and air quality models in which both accuracy and efficiency are critically important.

  19. Modeling local chemistry in PWR steam generator crevices

    SciTech Connect

    Millett, P.J.

    1997-02-01

    Over the past two decades steam generator corrosion damage has been a major cost impact to PWR owners. Crevices and occluded regions create thermal-hydraulic conditions where aggressive impurities can become highly concentrated, promoting localized corrosion of the tubing and support structure materials. The type of corrosion varies depending on the local conditions, with stress corrosion cracking being the phenomenon of most current concern. A major goal of the EPRI research in this area has been to develop models of the concentration process and resulting crevice chemistry conditions. These models may then be used to predict crevice chemistry based on knowledge of bulk chemistry, thereby allowing the operator to control corrosion damage. Rigorous deterministic models have not yet been developed; however, empirical approaches have shown promise and are reflected in current versions of the industry-developed secondary water chemistry guidelines.

  20. DEVELOPMENT AND APPLICATION OF A NEW AIR POLLUTION MODELING SYSTEM--II. AEROSOL MODULE STRUCTURE AND DESIGN (R823186)

    EPA Science Inventory

    The methods used for simulating aerosol physical and chemical processes in a new air pollution modeling system are discussed and analyzed. Such processes include emissions, nucleation, coagulation, reversible chemistry, condensation, dissolution, evaporation, irreversible chem...

  1. Tetraglyme Trap for the Determination of Volatile Organic Compounds in Urban Air: Projects for Undergraduate Analytical Chemistry

    ERIC Educational Resources Information Center

    Hope, Wilbert W.; Johnson, Clyde; Johnson, Leon P.

    2004-01-01

    The differences in the levels of volatile organic compounds (VOCs), in the ambient air from the two urban locations, were studied by the undergraduate analytical chemistry students. Tetraglyme is very widely used due to its simplicity and its potential for use to investigate VOCs in ambient and indoor air employing a purge-and-trap concentrator…

  2. Assessment of the MACC reanalysis and its influence as chemical boundary conditions for regional air quality modeling in AQMEII-2

    EPA Science Inventory

    The Air Quality Model Evaluation International Initiative (AQMEII) has now reached its second phase which is dedicated to the evaluation of online coupled chemistry-meteorology models. Sixteen modeling groups from Europe and five from North America have run regional air quality m...

  3. Modeling chemistry in and above snow at Summit, Greenland - Part 2: Impact of snowpack chemistry on the oxidation capacity of the boundary layer

    NASA Astrophysics Data System (ADS)

    Thomas, J. L.; Dibb, J. E.; Huey, L. G.; Liao, J.; Tanner, D.; Lefer, B.; von Glasow, R.; Stutz, J.

    2012-07-01

    The chemical composition of the boundary layer in snow covered regions is impacted by chemistry in the snowpack via uptake, processing, and emission of atmospheric trace gases. We use the coupled one-dimensional (1-D) snow chemistry and atmospheric boundary layer model MISTRA-SNOW to study the impact of snowpack chemistry on the oxidation capacity of the boundary layer. The model includes gas phase photochemistry and chemical reactions both in the interstitial air and the atmosphere. While it is acknowledged that the chemistry occurring at ice surfaces may consist of a true quasi-liquid layer and/or a concentrated brine layer, lack of additional knowledge requires that this chemistry be modeled as primarily aqueous chemistry occurring in a liquid-like layer (LLL) on snow grains. The model has been recently compared with BrO and NO data taken on 10 June-13 June 2008 as part of the Greenland Summit Halogen-HOx experiment (GSHOX). In the present study, we use the same focus period to investigate the influence of snowpack derived chemistry on OH and HOx + RO2 in the boundary layer. We compare model results with chemical ionization mass spectrometry (CIMS) measurements of the hydroxyl radical (OH) and of the hydroperoxyl radical (HO2) plus the sum of all organic peroxy radicals (RO2) taken at Summit during summer 2008. Using sensitivity runs we show that snowpack influenced nitrogen cycling and bromine chemistry both increase the oxidation capacity of the boundary layer and that together they increase the mid-day OH concentrations. Bromine chemistry increases the OH concentration by 10-18% (10% at noon LT), while snow sourced NOx increases OH concentrations by 20-50% (27% at noon LT). We show for the first time, using a coupled one-dimensional snowpack-boundary layer model, that air-snow interactions impact the oxidation capacity of the boundary layer and that it is not possible to match measured OH levels without snowpack NOx and halogen emissions. Model predicted HONO

  4. Impacts of cave air ventilation and in-cave prior calcite precipitation on Golgotha Cave dripwater chemistry, southwest Australia

    NASA Astrophysics Data System (ADS)

    Treble, Pauline C.; Fairchild, Ian J.; Griffiths, Alan; Baker, Andy; Meredith, Karina T.; Wood, Anne; McGuire, Elizabeth

    2015-11-01

    Speleothem trace element chemistry is an important component of multi-proxy records of environmental change but a thorough understanding of hydrochemical processes is essential for its interpretation. We present a dripwater chemistry dataset (PCO2, alkalinity, Ca, SIcc, Mg and Sr) from an eight-year monitoring study from Golgotha Cave, building on a previous study of hydrology and dripwater oxygen isotopes (Treble et al., 2013). Golgotha Cave is developed in Quaternary aeolianite and located in a forested catchment in the Mediterranean-type climate of southwest Western Australia. All dripwaters from each of the five monitored sites become supersaturated with respect to calcite during most of the year when cave ventilation lowers PCO2 in cave air. In this winter ventilation mode, prior calcite precipitation (PCP) signals of increased Mg/Ca and Sr/Ca in dripwater are attributed to stalactite deposition. A fast-dripping site displays less-evolved carbonate chemistry, implying minimal stalactite growth, phenomena which are attributed to minimal degassing because of the short drip interval (30 s). We employ hydrochemical mass-balance modelling techniques to quantitatively investigate the impact of PCP and CO2 degassing on our dripwater. Initially, we reverse-modelled dripwater solutions to demonstrate that PCP is dominating the dripwater chemistry at our low-flow site and predict that PCP becomes enhanced in underlying stalagmites. Secondly, we forward-modelled the ranges of solution Mg/Ca variation that potentially can be caused by degassing and calcite precipitation to serve as a guide to interpreting the resulting stalagmite chemistry. We predict that stalagmite trace element data from our high-flow sites will reflect trends in original dripwater solutes, preserving information on biogeochemical fluxes within our system. By contrast, stalagmites from our low-flow sites will be dominated by PCP effects driven by cave ventilation. Our poorly karstified system allows us

  5. Selection of Authentic Modelling Practices as Contexts for Chemistry Education

    ERIC Educational Resources Information Center

    Prins, Gjalt T.; Bulte, Astrid M. W.; van Driel, Jan H.; Pilot, Albert

    2008-01-01

    In science education, students should come to understand the nature and significance of models. In the case of chemistry education it is argued that the present use of models is often not meaningful from the students' perspective. A strategy to overcome this problem is to use an authentic chemical modelling practice as a context for a curriculum…

  6. Chemistry Teachers' Knowledge and Application of Models

    ERIC Educational Resources Information Center

    Wang, Zuhao; Chi, Shaohui; Hu, Kaiyan; Chen, Wenting

    2014-01-01

    Teachers' knowledge and application of model play an important role in students' development of modeling ability and scientific literacy. In this study, we investigated Chinese chemistry teachers' knowledge and application of models. Data were collected through test questionnaire and analyzed quantitatively and qualitatively. The…

  7. Chemistry-Climate Interactions in the GISS GCM. Part 1; Tropospheric Chemistry Model Description and Evaluation

    NASA Technical Reports Server (NTRS)

    Shindell, Drew T.; Grenfell, J. Lee; Rind, David; Price, Colin; Grewe, Volker; Hansen, James E. (Technical Monitor)

    2001-01-01

    A tropospheric chemistry module has been developed for use within the Goddard Institute for Space Studies (GISS) general circulation model (GCM) to study interactions between chemistry and climate change. The model uses a simplified chemistry scheme based on CO-NOx-CH4 chemistry, and also includes a parameterization for emissions of isoprene, the most important non-methane hydrocarbon. The model reproduces present day annual cycles and mean distributions of key trace gases fairly well, based on extensive comparisons with available observations. Examining the simulated change between present day and pre-industrial conditions, we find that the model has a similar response to that seen in other simulations. It shows a 45% increase in the global tropospheric ozone burden, within the 25% - 57% range seen in other studies. Annual average zonal mean ozone increases by more than 125% at Northern Hemisphere middle latitudes near the surface. Comparison of model runs that allow the calculated ozone to interact with the GCM's radiation and meteorology with those that do not shows only minor differences for ozone. The common usage of ozone fields that are not calculated interactively seems to be adequate to simulate both the present day and the pre-industrial ozone distributions. However, use of coupled chemistry does alter the change in tropospheric oxidation capacity, enlarging the overall decrease in OH concentrations from the pre-industrial to the present by about 10% (-5.3% global annual average in uncoupled mode, -5.9% in coupled mode). This indicates that there may be systematic biases in the simulation of the pre-industrial to present day decrease in the oxidation capacity of the troposphere (though a 10% difference is well within the total uncertainty). Global annual average radiative forcing from pre-industrial to present day ozone change is 0.32 W/sq m. The forcing seems to be increased by about 10% when the chemistry is coupled to the GCM. Forcing values greater

  8. Chemistry Teaching for the Future: A model for secondary chemistry education for sustainable development

    NASA Astrophysics Data System (ADS)

    Jegstad, Kirsti Marie; Tonette Sinnes, Astrid

    2015-03-01

    For more than 40 years, the international community has acknowledged the role education might play in environmental awareness and conservation. The last major initiative came when the United Nations General Assembly proclaimed a Decade of Education for Sustainable Development (2005-2014). In the final year of the decade, teachers still struggle to realise education for sustainable development (ESD). One of the challenges teachers face with respect to ESD is the inclusion of even more content into an already overloaded curriculum. In response, it has been suggested that ESD should be introduced as an integrated perspective across the content of all existing subjects. This paper offers a model for how ESD can be realised in chemistry education. The model has been developed to support chemistry teachers in their educational planning and consists of 5 categories: chemical content knowledge, chemistry in context, the distinctiveness and methodological character of chemistry, ESD competences and lived ESD. The ESD model is illustrated through 5 ellipses, visualising the hierarchy of the categories, as they exist in different levels. All 5 ESD categories need to be considered in a holistic ESD approach.

  9. Physical modeling of air flow during air sparging remediation.

    PubMed

    Hu, Liming; Wu, Xiaofeng; Liu, Yan; Meegoda, Jay N; Gao, Shengyan

    2010-05-15

    Air sparging (AS) is one of the most efficient techniques for remediating saturated soils and groundwater contaminated with volatile organic compounds. A series of physical modeling tests for different sizes of porous media under varied injection pressure were conducted to investigate the effect of particle size and air injection pressure on size and shape of the zone of influence (ZOI). The test results show that ZOI can be expressed by two components: the horizontal expansion due to pneumatic fracture or preferential intrusion around the injection point and the angle of ZOI which is the angle between the vertical line and the boundary of ZOI. There exists a limited angle of ZOI for each type of porous media. The measured minimum and maximum air injection pressures in 1g tests are compared with corresponding theoretical values, and it is found that the measured minimum injection pressure is slightly lower than the theoretical value, while the measured maximum injection pressure is much higher than the theoretical maximum injection pressure. Centrifugal test results confirmed nonapplicability of theoretical maximum injection pressure to air sparging design. All of the above provide valuable information for design and theoretical modeling of air sparging for groundwater remediation.

  10. Simulation model air-to-air plate heat exchanger

    SciTech Connect

    Wetter, Michael

    1999-01-01

    A simple simulation model of an air-to-air plate heat exchanger is presented. The model belongs to a collection of simulation models that allows the eflcient computer simulation of heating, ventilation, and air-conditioning (HVAC) systems. The main emphasis of the models is to shorten computation time and to use only input data that are known in the design process of an HVAC system. The target of the models is to describe the behavior of HVAC components in the part-load operation mode, which is becoming increasingly important in energy eficient HVAC systems. The models are intended to be used for yearly energy calculations or load calculations with time steps of about 10 minutes or larger. Short- time dynamic effects, which are of interest for different aspects of control theory, are neglected. The part-load behavior is expressed in terms of the nominal condition and the dimensionless variation of the heat transfer with change of mass flow and temperature. The effectiveness- NTU relations are used to parametrize the convective heat transfer at nominal conditions and to compute the part-load condition. If the heat transfer coefficients on the two exchanger sides are not equal (i. e. due to partial bypassing of air), their ratio can be easily calculated and set as a parameter. The model is static and uses explicit equations only. The explicit model formulation ensures short computation time and numerical stability, which allows using the model with sophisticated engineering methods like automatic system optimization. This paper fully outlines the algorithm description and its simplifications. It is not tailored for any particular simulation program to ensure easy implementation in any simulation program.

  11. Disciplines, models, and computers: the path to computational quantum chemistry.

    PubMed

    Lenhard, Johannes

    2014-12-01

    Many disciplines and scientific fields have undergone a computational turn in the past several decades. This paper analyzes this sort of turn by investigating the case of computational quantum chemistry. The main claim is that the transformation from quantum to computational quantum chemistry involved changes in three dimensions. First, on the side of instrumentation, small computers and a networked infrastructure took over the lead from centralized mainframe architecture. Second, a new conception of computational modeling became feasible and assumed a crucial role. And third, the field of computa- tional quantum chemistry became organized in a market-like fashion and this market is much bigger than the number of quantum theory experts. These claims will be substantiated by an investigation of the so-called density functional theory (DFT), the arguably pivotal theory in the turn to computational quantum chemistry around 1990.

  12. Assessing High School Chemistry Students' Modeling Sub-Skills in a Computerized Molecular Modeling Learning Environment

    ERIC Educational Resources Information Center

    Dori, Yehudit Judy; Kaberman, Zvia

    2012-01-01

    Much knowledge in chemistry exists at a molecular level, inaccessible to direct perception. Chemistry instruction should therefore include multiple visual representations, such as molecular models and symbols. This study describes the implementation and assessment of a learning unit designed for 12th grade chemistry honors students. The organic…

  13. Precipitation chemistry and corresponding transport patterns of influencing air masses at Huangshan Mountain in East China

    NASA Astrophysics Data System (ADS)

    Shi, ChunE; Deng, Xueliang; Yang, Yuanjian; Huang, Xiangrong; Wu, Biwen

    2014-09-01

    One hundred and ten samples of rainwater were collected for chemical analysis at the summit of Huangshan Mountain, a high-altitude site in East China, from July 2010 to June 2011. The volume-weighted-mean (VWM) pH for the whole sampling period was 5.03. SO{4/2-} and Ca2+ were the most abundant anion and cation, respectively. The ionic concentrations varied monthly with the highest concentrations in winter/spring and the lowest in summer. Evident inter-correlations were found among most ions, indicating the common sources for some species and fully mixing characteristics of the alpine precipitation chemistry. The VWM ratio of [SO{4/2-}]/[NO{3/-}] was 2.54, suggesting the acidity of rainwater comes from both nitric and sulfuric acids. Compared with contemporary observations at other alpine continental sites in China, the precipitation at Huangshan Mountain was the least polluted, with the lowest ionic concentrations. Trajectories to Huangshan Mountain on rainy days could be classified into six groups. The rainwater with influencing air masses originating in Mongolia was the most polluted with limited effect. The emissions of Jiangxi, Anhui, Zhejiang and Jiangsu provinces had a strong influence on the overall rain chemistry at Huangshan Mountain. The rainwater with influencing air masses from Inner Mongolia was heavily polluted by anthropogenic pollutants.

  14. Fogwater Chemistry and Air Quality in the Texas-Louisiana Gulf Coast Corridor

    NASA Astrophysics Data System (ADS)

    Kommalapati, R. R.; Raja, S.; Ravikrishna, R.; Murugesan, K.; Collett, J. L.; Valsaraj, K.

    2007-05-01

    The presence of fog water in polluted atmosphere can influence atmospheric chemistry and air quality. The study of interactions between fog water and atmospheric gases and aerosols are very important in understanding the atmospheric fate of the pollutants. In this Study several air samples and fogwater samples were collected in the heavily industrialized area of Gulf Coast corridor( Houston, TX and Baton Rouge, LA). A total of 32 fogwater samples were collected, comprising of nine fog events in Baton Rouge (Nov 2004 to Feb 2005) and two fog events in Houston (Feb, 2006), during the fog sampling campaigns. These samples were analyzed for pH, total and dissolved carbon, major inorganic ions, organic acids, and aromatics, aldehydes, VOCs, and linear alkanes organic compounds. Fogwater samples collected in Houston show clear influence of marine and anthropogenic environment, while Baton Rouge samples reveal a relatively less polluted environment. Also, a time series observation of air samples indicated that fog event at the monitoring site impacted the air concentrations of the pollutants. This is attributed to presence of surface active organic matter in fog water.

  15. Acceleration of the chemistry solver for modeling DI engine combustion using dynamic adaptive chemistry (DAC) schemes

    NASA Astrophysics Data System (ADS)

    Shi, Yu; Liang, Long; Ge, Hai-Wen; Reitz, Rolf D.

    2010-03-01

    Acceleration of the chemistry solver for engine combustion is of much interest due to the fact that in practical engine simulations extensive computational time is spent solving the fuel oxidation and emission formation chemistry. A dynamic adaptive chemistry (DAC) scheme based on a directed relation graph error propagation (DRGEP) method has been applied to study homogeneous charge compression ignition (HCCI) engine combustion with detailed chemistry (over 500 species) previously using an R-value-based breadth-first search (RBFS) algorithm, which significantly reduced computational times (by as much as 30-fold). The present paper extends the use of this on-the-fly kinetic mechanism reduction scheme to model combustion in direct-injection (DI) engines. It was found that the DAC scheme becomes less efficient when applied to DI engine simulations using a kinetic mechanism of relatively small size and the accuracy of the original DAC scheme decreases for conventional non-premixed combustion engine. The present study also focuses on determination of search-initiating species, involvement of the NOx chemistry, selection of a proper error tolerance, as well as treatment of the interaction of chemical heat release and the fuel spray. Both the DAC schemes were integrated into the ERC KIVA-3v2 code, and simulations were conducted to compare the two schemes. In general, the present DAC scheme has better efficiency and similar accuracy compared to the previous DAC scheme. The efficiency depends on the size of the chemical kinetics mechanism used and the engine operating conditions. For cases using a small n-heptane kinetic mechanism of 34 species, 30% of the computational time is saved, and 50% for a larger n-heptane kinetic mechanism of 61 species. The paper also demonstrates that by combining the present DAC scheme with an adaptive multi-grid chemistry (AMC) solver, it is feasible to simulate a direct-injection engine using a detailed n-heptane mechanism with 543 species

  16. Accurate theoretical chemistry with coupled pair models.

    PubMed

    Neese, Frank; Hansen, Andreas; Wennmohs, Frank; Grimme, Stefan

    2009-05-19

    Quantum chemistry has found its way into the everyday work of many experimental chemists. Calculations can predict the outcome of chemical reactions, afford insight into reaction mechanisms, and be used to interpret structure and bonding in molecules. Thus, contemporary theory offers tremendous opportunities in experimental chemical research. However, even with present-day computers and algorithms, we cannot solve the many particle Schrodinger equation exactly; inevitably some error is introduced in approximating the solutions of this equation. Thus, the accuracy of quantum chemical calculations is of critical importance. The affordable accuracy depends on molecular size and particularly on the total number of atoms: for orientation, ethanol has 9 atoms, aspirin 21 atoms, morphine 40 atoms, sildenafil 63 atoms, paclitaxel 113 atoms, insulin nearly 800 atoms, and quaternary hemoglobin almost 12,000 atoms. Currently, molecules with up to approximately 10 atoms can be very accurately studied by coupled cluster (CC) theory, approximately 100 atoms with second-order Møller-Plesset perturbation theory (MP2), approximately 1000 atoms with density functional theory (DFT), and beyond that number with semiempirical quantum chemistry and force-field methods. The overwhelming majority of present-day calculations in the 100-atom range use DFT. Although these methods have been very successful in quantum chemistry, they do not offer a well-defined hierarchy of calculations that allows one to systematically converge to the correct answer. Recently a number of rather spectacular failures of DFT methods have been found-even for seemingly simple systems such as hydrocarbons, fueling renewed interest in wave function-based methods that incorporate the relevant physics of electron correlation in a more systematic way. Thus, it would be highly desirable to fill the gap between 10 and 100 atoms with highly correlated ab initio methods. We have found that one of the earliest (and now

  17. Lagrangian transport of water vapor and CFCs in a coupled Chemistry Climate Model

    NASA Astrophysics Data System (ADS)

    Hoppe, Charlotte; Müller, Rolf; Hoffmann, Lars; Konopka, Paul; Plöger, Felix; Grooß, Jens-Uwe

    2013-04-01

    We describe the implementation of a Lagrangian transport core in a chemistry climate model (CCM). Thereby we address the common problem of properly representing trace gas distributions in a classical Eulerian framework with a fixed model grid, particularly in regions with strong trace gas gradients. A prominent example is stratospheric water vapor, which is an important driver of surface climate change on decadal scales. In this case, the transport representation is particularly important in the tropical tropopause layer (TTL), where tropospheric air enters into the stratosphere. We have coupled the Chemical Lagrangian Model of the Stratosphere (CLaMS) with the ECHAM-MESSy Atmospheric Chemistry Model (EMAC). The latter includes the ECHAM5 climate model, and the MESSy interface, which allows for flexible coupling and switching between different submodels. The chemistry transport model CLaMS provides a fully Lagrangian transport representation to calculate constituent transport for an ensemble of air parcels that move along trajectories. To facilitate the calculation of long time-series a simplified chemistry scheme was implemented. Various studies show that the CLaMS model is particularly suited to properly represent dynamics and chemistry in the UT/LS region. The analysis of mean age of stratospheric air gives insight into the different transport characteristics of the Eulerian and the Lagrangian transport schemes. Mean age of air, calculated in both frameworks, is compared regarding the representation of important processes, i.e. descent in the polar vortex, upwelling in the tropical pipe, and isentropic in-mixing in subtropical regions. We also compared the zonal mean distributions and photochemical lifetimes of CFC-11 and CFC-12 with climatologies from different satellite experiments (ACE-FTS, HIRDLS, and MIPAS). CLaMS stratospheric water vapor distributions show remarkable differences compared to the stratospheric water vapor simulated by ECHAM, especially in

  18. Theory and modeling in combustion chemistry

    SciTech Connect

    Miller, J.A.

    1996-10-01

    This paper discusses four important problems in combustion chemistry. In each case, resolution of the problem focuses on a single elementary reaction. Theoretical analysis of this reaction is discussed in some depth, with emphasis on its unusual features. The four combustion problems and their elementary reactions are: (1) Burning velocities, extinction limits, and flammability limits: H+O{sub 2}{leftrightarrow}OH+O, (2) Prompt NO: CH+N{sub 2}{leftrightarrow}HCN+N, (3) the Thermal De-NO{sub x} Process: NH{sub 2}+NO{leftrightarrow}products, and (4) ``Ring`` formation in flames of aliphatic fuels and the importance of resonantly stabilized free radicals: C{sub 3}H{sub 3}{leftrightarrow}products.

  19. High fidelity chemistry and radiation modeling for oxy -- combustion scenarios

    NASA Astrophysics Data System (ADS)

    Abdul Sater, Hassan A.

    To account for the thermal and chemical effects associated with the high CO2 concentrations in an oxy-combustion atmosphere, several refined gas-phase chemistry and radiative property models have been formulated for laminar to highly turbulent systems. This thesis examines the accuracies of several chemistry and radiative property models employed in computational fluid dynamic (CFD) simulations of laminar to transitional oxy-methane diffusion flames by comparing their predictions against experimental data. Literature review about chemistry and radiation modeling in oxy-combustion atmospheres considered turbulent systems where the predictions are impacted by the interplay and accuracies of the turbulence, radiation and chemistry models. Thus, by considering a laminar system we minimize the impact of turbulence and the uncertainties associated with turbulence models. In the first section of this thesis, an assessment and validation of gray and non-gray formulations of a recently proposed weighted-sum-of-gray gas model in oxy-combustion scenarios was undertaken. Predictions of gas, wall temperatures and flame lengths were in good agreement with experimental measurements. The temperature and flame length predictions were not sensitive to the radiative property model employed. However, there were significant variations between the gray and non-gray model radiant fraction predictions with the variations in general increasing with decrease in Reynolds numbers possibly attributed to shorter flames and steeper temperature gradients. The results of this section confirm that non-gray model predictions of radiative heat fluxes are more accurate than gray model predictions especially at steeper temperature gradients. In the second section, the accuracies of three gas-phase chemistry models were assessed by comparing their predictions against experimental measurements of temperature, species concentrations and flame lengths. The chemistry was modeled employing the Eddy

  20. The impact of a future H2-based road transportation sector on the composition and chemistry of the atmosphere - Part 1: Tropospheric composition and air quality

    NASA Astrophysics Data System (ADS)

    Wang, D.; Jia, W.; Olsen, S. C.; Wuebbles, D. J.; Dubey, M. K.; Rockett, A. A.

    2012-08-01

    Vehicles burning fossil fuel emit a number of substances that change the composition and chemistry of the atmosphere, and contribute to global air and water pollution and climate change. For example, nitrogen oxides and volatile organic compounds (VOCs) emitted as byproducts of fossil fuel combustion are key precursors to ground-level ozone and aerosol formation. In addition, on-road vehicles are major CO2 emitters. In order to tackle these problems, molecular hydrogen (H2) has been proposed as an energy carrier to substitute for fossil fuel in the future. However, before implementing any such strategy it is crucial to evaluate its potential impacts on air quality and climate. Here we evaluate the impact of a future (2050) H2-based road transportation sector on tropospheric chemistry and air quality for several possible growth and technology adoption scenarios. The growth scenarios are based on the high and low emissions Intergovernmental Panel on Climate Change Special Report on Emissions Scenarios, A1FI and B1, respectively. The technological adoption scenarios include H2 fuel cell and H2 internal combustion engine options. The impacts are evaluated with the Community Atmospheric Model Chemistry global chemistry transport model (CAM-Chem). Higher resolution simulations focusing on the contiguous United States are also carried out with the Community Multiscale Air Quality Modeling System (CMAQ) regional chemistry transport model. For all scenarios future air quality improves with the adoption of a H2-based road transportation sector, however, the magnitude and type of improvement depend on the scenario. Model results show that with the adoption of H2 fuel cells decreases tropospheric burdens of ozone (7%), CO (14%), NOx (16%), soot (17%), sulfate aerosol (4%), and ammonium nitrate aerosol (12%) in the A1FI scenario, and decreases those of ozone (5%), CO (4%), NOx (11%), soot (7%), sulfate aerosol (4%), and ammonium nitrate aerosol (9 %) in the B1 scenario. The

  1. Impact of a future H2-based road transportation sector on the composition and chemistry of the atmosphere - Part 1: Tropospheric composition and air quality

    NASA Astrophysics Data System (ADS)

    Wang, D.; Jia, W.; Olsen, S. C.; Wuebbles, D. J.; Dubey, M. K.; Rockett, A. A.

    2013-07-01

    Vehicles burning fossil fuel emit a number of substances that change the composition and chemistry of the atmosphere, and contribute to global air and water pollution and climate change. For example, nitrogen oxides and volatile organic compounds (VOCs) emitted as byproducts of fossil fuel combustion are key precursors to ground-level ozone and aerosol formation. In addition, on-road vehicles are major CO2 emitters. In order to tackle these problems, molecular hydrogen (H2) has been proposed as an energy carrier to substitute for fossil fuels in the future. However, before implementing any such strategy it is crucial to evaluate its potential impacts on air quality and climate. Here, we evaluate the impact of a future (2050) H2-based road transportation sector on tropospheric chemistry and air quality for several possible growth and technology adoption scenarios. The growth scenarios are based on the high and low emissions Intergovernmental Panel on Climate Change Special Report on Emissions Scenarios, A1FI and B1, respectively. The technological adoption scenarios include H2 fuel cell and H2 internal combustion engine options. The impacts are evaluated with the Community Atmospheric Model Chemistry global chemistry transport model (CAM-Chem). Higher resolution simulations focusing on the contiguous United States are also carried out with the Community Multiscale Air Quality Modeling System (CMAQ) regional chemistry transport model. For all scenarios future air quality improves with the adoption of a H2-based road transportation sector; however, the magnitude and type of improvement depend on the scenario. Model results show that the adoption of H2 fuel cells would decrease tropospheric burdens of ozone (7%), CO (14%), NOx (16%), soot (17%), sulfate aerosol (4%), and ammonium nitrate aerosol (12%) in the A1FI scenario, and would decrease those of ozone (5%), CO (4%), NOx (11%), soot (7%), sulfate aerosol (4%), and ammonium nitrate aerosol (9%) in the B1 scenario

  2. A localized model of spatial cognition in chemistry

    NASA Astrophysics Data System (ADS)

    Stieff, Mike

    This dissertation challenges the assumption that spatial cognition, particularly visualization, is the key component to problem solving in chemistry. In contrast to this assumption, I posit a localized, or task-specific, model of spatial cognition in chemistry problem solving to locate the exact tasks in a traditional organic chemistry curriculum that require students to use visualization strategies to problem solve. Instead of assuming that visualization is required for most chemistry tasks simply because chemistry concerns invisible three-dimensional entities, I instead use the framework of the localized model to identify how students do and do not make use of visualization strategies on a wide variety of assessment tasks regardless of each task's explicit demand for spatial cognition. I establish the dimensions of the localized model with five studies. First, I designed two novel psychometrics to reveal how students selectively use visualization strategies to interpret and analyze molecular structures. The third study comprised a document analysis of the organic chemistry assessments that empirically determined only 12% of these tasks explicitly require visualization. The fourth study concerned a series of correlation analyses between measures of visuo-spatial ability and chemistry performance to clarify the impact of individual differences. Finally, I performed a series of micro-genetic analyses of student problem solving that confirmed the earlier findings and revealed students prefer to visualize molecules from alternative perspectives without using mental rotation. The results of each study reveal that occurrences of sophisticated spatial cognition are relatively infrequent in chemistry, despite instructors' ostensible emphasis on the visualization of three-dimensional structures. To the contrary, students eschew visualization strategies and instead rely on the use of molecular diagrams to scaffold spatial cognition. Visualization does play a key role

  3. Uncertainty and error in complex plasma chemistry models

    NASA Astrophysics Data System (ADS)

    Turner, Miles M.

    2015-06-01

    Chemistry models that include dozens of species and hundreds to thousands of reactions are common in low-temperature plasma physics. The rate constants used in such models are uncertain, because they are obtained from some combination of experiments and approximate theories. Since the predictions of these models are a function of the rate constants, these predictions must also be uncertain. However, systematic investigations of the influence of uncertain rate constants on model predictions are rare to non-existent. In this work we examine a particular chemistry model, for helium-oxygen plasmas. This chemistry is of topical interest because of its relevance to biomedical applications of atmospheric pressure plasmas. We trace the primary sources for every rate constant in the model, and hence associate an error bar (or equivalently, an uncertainty) with each. We then use a Monte Carlo procedure to quantify the uncertainty in predicted plasma species densities caused by the uncertainty in the rate constants. Under the conditions investigated, the range of uncertainty in most species densities is a factor of two to five. However, the uncertainty can vary strongly for different species, over time, and with other plasma conditions. There are extreme (pathological) cases where the uncertainty is more than a factor of ten. One should therefore be cautious in drawing any conclusion from plasma chemistry modelling, without first ensuring that the conclusion in question survives an examination of the related uncertainty.

  4. COMMUNITY SCALE AIR TOXICS MODELING WITH CMAQ

    EPA Science Inventory

    Consideration and movement for an urban air toxics control strategy is toward a community, exposure and risk-based modeling approach, with emphasis on assessments of areas that experience high air toxic concentration levels, the so-called "hot spots". This strategy will requir...

  5. NASA/Air Force Cost Model: NAFCOM

    NASA Technical Reports Server (NTRS)

    Winn, Sharon D.; Hamcher, John W. (Technical Monitor)

    2002-01-01

    The NASA/Air Force Cost Model (NAFCOM) is a parametric estimating tool for space hardware. It is based on historical NASA and Air Force space projects and is primarily used in the very early phases of a development project. NAFCOM can be used at the subsystem or component levels.

  6. Can a coupled meteorology–chemistry model reproduce the historical trend in aerosol direct radiative effects over the Northern Hemisphere?

    EPA Science Inventory

    The ability of a coupled meteorology–chemistry model, i.e., Weather Research and Forecast and Community Multiscale Air Quality (WRF-CMAQ), to reproduce the historical trend in aerosol optical depth (AOD) and clear-sky shortwave radiation (SWR) over the Northern Hemisphere h...

  7. Air Tightness of US Homes: Model Development

    SciTech Connect

    Sherman, Max H.

    2006-05-01

    Air tightness is an important property of building envelopes. It is a key factor in determining infiltration and related wall-performance properties such as indoor air quality, maintainability and moisture balance. Air leakage in U.S. houses consumes roughly 1/3 of the HVAC energy but provides most of the ventilation used to control IAQ. The Lawrence Berkeley National Laboratory has been gathering residential air leakage data from many sources and now has a database of more than 100,000 raw measurements. This paper uses that database to develop a model for estimating air leakage as a function of climate, building age, floor area, building height, floor type, energy-efficiency and low-income designations. The model developed can be used to estimate the leakage distribution of populations of houses.

  8. Kinematic and diabatic vertical velocity climatologies from a chemistry climate model

    NASA Astrophysics Data System (ADS)

    Marinke Hoppe, Charlotte; Ploeger, Felix; Konopka, Paul; Müller, Rolf

    2016-05-01

    The representation of vertical velocity in chemistry climate models is a key element for the representation of the large-scale Brewer-Dobson circulation in the stratosphere. Here, we diagnose and compare the kinematic and diabatic vertical velocities in the ECHAM/Modular Earth Submodel System (MESSy) Atmospheric Chemistry (EMAC) model. The calculation of kinematic vertical velocity is based on the continuity equation, whereas diabatic vertical velocity is computed using diabatic heating rates. Annual and monthly zonal mean climatologies of vertical velocity from a 10-year simulation are provided for both kinematic and diabatic vertical velocity representations. In general, both vertical velocity patterns show the main features of the stratospheric circulation, namely, upwelling at low latitudes and downwelling at high latitudes. The main difference in the vertical velocity pattern is a more uniform structure for diabatic and a noisier structure for kinematic vertical velocity. Diabatic vertical velocities show higher absolute values both in the upwelling branch in the inner tropics and in the downwelling regions in the polar vortices. Further, there is a latitudinal shift of the tropical upwelling branch in boreal summer between the two vertical velocity representations with the tropical upwelling region in the diabatic representation shifted southward compared to the kinematic case. Furthermore, we present mean age of air climatologies from two transport schemes in EMAC using these different vertical velocities and analyze the impact of residual circulation and mixing processes on the age of air. The age of air distributions show a hemispheric difference pattern in the stratosphere with younger air in the Southern Hemisphere and older air in the Northern Hemisphere using the transport scheme with diabatic vertical velocities. Further, the age of air climatology from the transport scheme using diabatic vertical velocities shows a younger mean age of air in the

  9. A Process Model for the Comprehension of Organic Chemistry Notation

    ERIC Educational Resources Information Center

    Havanki, Katherine L.

    2012-01-01

    This dissertation examines the cognitive processes individuals use when reading organic chemistry equations and factors that affect these processes, namely, visual complexity of chemical equations and participant characteristics (expertise, spatial ability, and working memory capacity). A six stage process model for the comprehension of organic…

  10. Promoting Representational Competence with Molecular Models in Organic Chemistry

    ERIC Educational Resources Information Center

    Stull, Andrew T.; Gainer, Morgan; Padalkar, Shamin; Hegarty, Mary

    2016-01-01

    Mastering the many different diagrammatic representations of molecules used in organic chemistry is challenging for students. This article summarizes recent research showing that manipulating 3-D molecular models can facilitate the understanding and use of these representations. Results indicate that students are more successful in translating…

  11. College Chemistry Students' Mental Models of Acids and Acid Strength

    ERIC Educational Resources Information Center

    McClary, LaKeisha; Talanquer, Vicente

    2011-01-01

    The central goal of this study was to characterize the mental models of acids and acid strength expressed by advanced college chemistry students when engaged in prediction, explanation, and justification tasks that asked them to rank chemical compounds based on their relative acid strength. For that purpose we completed a qualitative research…

  12. A Novel Multipurpose Model Set for Teaching General Chemistry.

    ERIC Educational Resources Information Center

    Gupta, H. O.; Parkash, Brahm

    1999-01-01

    Reports on a low-cost and unique molecular model set capable of generating a large number of structures for teaching and learning general chemistry. An important component of the kit is an 11-hole ball that gives tetrahedral, octahedral, trigonal, trigonal bipyramidal, and square planar symmetries. (WRM)

  13. Evaluation of the contact and respiratory sensitization potential of volatile organic compounds generated by simulated indoor air chemistry.

    PubMed

    Anderson, Stacey E; Wells, J R; Fedorowicz, Adam; Butterworth, Leon F; Meade, B J; Munson, Albert E

    2007-06-01

    Up to 60 million people working indoors experience symptoms such as eye, nose and throat irritation, headache, and fatigue. Investigations into these complaints have ascribed the effects to volatile organic compounds (VOCs) emitted from building materials, cleaning formulations, or other consumer products. New compounds can result when the VOCs react with hydroxyl or nitrate radicals or ozone present in indoor environments. Several oxygenated organic compounds, such as glyoxal, methylglyoxal, glycolaldehyde, and diacetyl, have been identified as possible reaction products of indoor environment chemistry. Although research has previously identified diacetyl and glyoxal as sensitizers, additional experiments were conducted in these studies to further classify their sensitization potential. Sensitization potential of these four compounds was assessed using quantitative structure-activity relationship (QSAR) programs. Derek for Windows and National Institute for Occupational Safety and Health logistic regression predicted all compounds to be sensitizers, while TOPKAT 6.2 predicted all compounds except for methylglyoxal. All compounds were tested in a combined irritancy and local lymph node assay (LLNA). All compounds except for glyoxal were found to be irritants and all tested positive in the LLNA with EC3 values ranging from 0.42 to 1.9%. Methylglyoxal significantly increased both the B220(+) and IgE(+)B220(+) cell populations in the draining lymph nodes and total serum IgE levels. The four compounds generated by indoor air chemistry were predicted by QSAR and animal modeling to be sensitizers, with the potential for methylglyoxal to induce IgE. The identification of these compounds as sensitizers may help to explain some of the health effects associated with indoor air complaints.

  14. Chemistry-Climate Models of the Stratosphere

    NASA Technical Reports Server (NTRS)

    Austin, J.; Shindell, D.; Bruehl, C.; Dameris, M.; Manzini, E.; Nagashima, T.; Newman, P.; Pawson, S.; Pitari, G.; Rozanov, E.; Bhartia, P. K. (Technical Monitor)

    2001-01-01

    Over the last decade, improved computer power has allowed three-dimensional models of the stratosphere to be developed that can be used to simulate polar ozone levels over long periods. This paper compares the meteorology between these models, and discusses the future of polar ozone levels over the next 50 years.

  15. Teaching Chemistry with Electron Density Models.

    ERIC Educational Resources Information Center

    Shusterman, Gwendolyn P.; Shusterman, Alan J.

    1997-01-01

    Describes a method for teaching electronic structure and its relevance to chemical phenomena that relies on computer-generated three-dimensional models of electron density distributions. Discusses the quantum mechanical background needed and presents ways of using models of electronic ground states to teach electronic structure, bonding concepts,…

  16. INDOOR AIR QUALITY MODELING (CHAPTER 58)

    EPA Science Inventory

    The chapter discussses indoor air quality (IAQ) modeling. Such modeling provides a way to investigate many IAQ problems without the expense of large field experiments. Where experiments are planned, IAQ models can be used to help design experiments by providing information on exp...

  17. Modeling of aqueous chemistry in cloud droplets

    SciTech Connect

    Kreidenweis, S.M.

    1992-02-01

    The code AQCHEM.FOR, a listing of which is attached, has been prepared as a tool for the investigation of chemical reactions occurring in cloud drops. The present application is to the formation of sulfate (S(VI)) via reaction of S(IV) species with ozone and hydrogen peroxide. However, the model is constructed in a general format that allows introduction of other species and reactions easily. The model also stimulates mass transfer between the liquid and gas phases, so that the assumption of equilibrium between these phases need not be invoked. Representative model simulations are presented and show good agreement with results published from similar codes. The model will be used to develop parameterizations of aqueous sulfate production rates for inclusion in a global model of the sulfur cycle.

  18. Seasonal dynamics of water and air chemistry in an indoor chlorinated swimming pool.

    PubMed

    Zare Afifi, Mehrnaz; Blatchley, Ernest R

    2015-01-01

    Although swimming is known to be beneficial in terms of cardiovascular health, as well as for some forms of rehabilitation, swimming is also known to present risks to human health, largely in the form of exposure to microbial pathogens and disinfection byproducts (DBPs). Relatively little information is available in the literature to characterize the seasonal dynamics of air and water chemistry in indoor chlorinated swimming pools. To address this issue, water samples were collected five days per week from an indoor chlorinated swimming pool facility at a high school during the academic year and once per week during summer over a fourteen-month period. The samples were analyzed for free and combined chlorine, urea, volatile DBPs, pH, temperature and total alkalinity. Membrane Introduction Mass Spectrometry (MIMS) was used to identify and measure the concentrations of eleven aqueous-phase volatile DBPs. Variability in the concentrations of these DBPs was observed. Factors that influenced variability included bather loading and mixing by swimmers. These compounds have the ability to adversely affect water and air quality and human health. A large fraction of the existing literature regarding swimming pool air quality has focused on trichloramine (NCl₃). For this work, gas-phase NCl₃ was analyzed by an air sparging-DPD/KI method. The results showed that gas-phase NCl₃ concentration is influenced by bather loading and liquid-phase NCl₃ concentration. Urea is the dominant organic-N compound in human urine and sweat, and is known to be an important precursor for producing NCl₃ in swimming pools. Results of daily measurements of urea indicated a link between bather load and urea concentration in the pool.

  19. The GEOS Chemistry Climate Model: Comparisons to Satellite Data

    NASA Technical Reports Server (NTRS)

    Stolarski, Richard S.; Douglass, Anne R.

    2008-01-01

    The Goddard Earth Observing System Chemistry Climate Model (GEOS CCM) has been developed by combining the atmospheric chemistry and transport modules developed over the years at Goddard and the GEOS general circulation model, also developed at Goddard. We will compare model simulations of ozone, and the minor constituents that affect ozone, for the period around 1980 with newly released revised data from the Limb Infrared Monitor of the Stratosphere (LIMS) instrument on Nimbus 4. We will also compare model simulations for the period of the early 2000s with the data from the Microwave Limb Sounder (MLS) and the High Resolution Dynamic Limb Sounder (HRDLS) on the Aura satellite. We will use these comparisons to examine the performance of the model for the present atmosphere and for the change that has occurred during the last 2 decades of ozone loss due to chlorine and bromine compounds released from chlorofluorocarbons and halons.

  20. Modeling birch pollen emission and transport with the chemistry-transport model CHIMERE

    NASA Astrophysics Data System (ADS)

    Potier, Aurelie; Khvorostyanov, Dmitry; Menut, Laurent; Sofiev, Mikhail; Viovy, Nicolas; Vautard, Robert; Thibaudon, Michel; Tao, Phikune

    2013-04-01

    Among pollen species, birch pollen is recognized to have one of the highest allergenic effects. Its emission as well as its transport with air masses depend on several meteorological parameters. If the conditions are favourable (typically sunny and windy days), the pollen can travel at distances of hundred kilometers in only one day. For analysis and source-oriented forecast, the chemistry-transport models are promising tools to simulate emissions and concentrations over large domains such as Europe. In addition to pollution gaseous and particulate species, the birch pollen related processes were recently added in the chemistry-transport model CHIMERE. This first includes an emission module based on a double-threshold temperature sum concept which describes the onset of the flowering season as well as its propagation using a birch pollen source emission. The parameterization is defined following Sofiev et al. (2012). Second, the processes such as transport, turbulent vertical mixing, dry deposition, wash out and resuspension were updated in CHIMERE to account for the specificities of the pollen grains. In this study, we present a simulation of pollen emissions and transport over Europe with an horizontal resolution of 15km. The CHIMERE model is driven by the WRF meteorological fields and the simulation covers the complete spring of 2008. The modeled pollen concentrations are compared to the R.N.S.A. french national aerobiological survey network measurements. The strength and weaknesses of the modeled results are discussed in terms of emissions data available, meteorology and all specific processes added in the model.

  1. The Role of Water Chemistry in Marine Aquarium Design: A Model System for a General Chemistry Class

    NASA Astrophysics Data System (ADS)

    Keaffaber, Jeffrey J.; Palma, Ramiro; Williams, Kathryn R.

    2008-02-01

    Water chemistry is central to aquarium design, and it provides many potential applications for discussion in undergraduate chemistry and engineering courses. Marine aquaria and their life support systems feature many chemical processes. A life support system consists of the entire recirculation system, as well as the habitat tank and all ancillary water treatment processes. Many fundamental concepts learned in general chemistry, for example, unit conversion, solution concentrations, stoichiometry, redox reactions, and acid-base chemistry are all key to understanding the life support system. This article uses a hypothetical tank to house ocean sunfish as a model to show students the calculations and other considerations that are needed when designing a marine aquarium.

  2. Strategy for the simplification of nitric oxide chemistry in a laminar methane/air diffusion flamelet

    SciTech Connect

    Marro, M.A.T.; Pivovarov, M.A.; Miller, J.H.

    1997-11-01

    A reduction of two detailed kinetic mechanisms for nitrogen oxidation, GRI-Mech 2.11 and Drake and Blint, is presented which uses the conserved scalar description of species transport. Profiles of C/H/O species, temperature, and scalar dissipation rate as functions of mixture fraction are required as model inputs. Reaction rate analysis of the nitrogen chemistry is used to identify steady state relationships and pare insignificant reactions. The resultant skeletal mechanism is used to identify steady state relationships and pare insignificant reactions. The resultant skeletal mechanism for nitrogen chemistry can be recast as a closed set of five linear species conservation equations for NH{sub 3}, HNCO, HCNO, HCN, and NO. The concentrations of nine other intermediates (HOCN, CN, NCO, NH, NHG{sub 2}, HNO, N, NO{sub 2}, and N{sub 2}O) may be obtained through steady-state relationships. Validation of the reduced mechanisms is accomplished through comparison with the parent detailed mechanisms. Of particular significance is the dominance of the reaction HCCO + NO {yields} HCNO + CO in NO reburn chemistry in one of the detailed mechanisms investigated (GRI-Mech 2.11) and its derived reduced mechanism.

  3. Analyzing Students' Understanding of Models and Modeling Referring to the Disciplines Biology, Chemistry, and Physics

    ERIC Educational Resources Information Center

    Krell, Moritz; Reinisch, Bianca; Krüger, Dirk

    2015-01-01

    In this study, secondary school students' (N?=?617; grades 7 to 10) understanding of models and modeling was assessed using tasks which explicitly refer to the scientific disciplines of biology, chemistry, and physics and, as a control, to no scientific discipline. The students' responses are interpreted as their biology-, chemistry-, and…

  4. Formation of alkenes and oxygenated VOCs from light mediated surface chemistry of nonanoic acid at the air-seawater interface

    NASA Astrophysics Data System (ADS)

    Gonzalez, L.; Volkamer, R.; Ciuraru, R.; Bernard, F.; George, C.

    2013-12-01

    Organic carbon is relevant in the atmosphere because it affects oxidative capacity that determines the removal rate of climate active gases and modifies aerosols. The significant presence of organic compounds at the surface of the ocean is a source for primary and secondary aerosol formation that potentially can modify cloud cover. Field observations of glyoxal over the remote marine boundary layer, and the tropical free troposphere remain unexplained by atmospheric models, and indicate missing sources of marine organic carbon species from heterogeneous processes mediated by light. We have studied the light induced surface chemistry of synthetic aqueous -mixtures containing NaCl, NaBr, NaI, photosensitizers (humic acids) and an organic surfactant (nonanoic acid) in a photochemical Quartz flowreactor. The air from the flowreactor was transferred to a dark reactor where the products from photosensitized reactions at the air/sea interface were further exposed to ozone. The products were sampled in the presence/absence of light and ozone by Proton Transfer Reaction Time of Flight Mass Spectrometry (PTR-ToF-MS) and Light-Emitting-Diode Cavity-Enhanced Differential Optical Absorption Spectroscopy (LED-CE-DOAS). In the presence of light nonenal formation is observed. Addition of ozone leads to the formation of glyoxal, among other products. Further experiments were conducted in an atmospheric simulation chamber. We discuss first results and atmospheric implications.

  5. Airborne measurements of air pollution chemistry and transport. 1: Initial survey of major air basins in California

    NASA Technical Reports Server (NTRS)

    Gloria, H. R.; Pitts, J. N., Jr.; Behar, J. V.; Bradburn, G. A.; Reinisch, R. F.; Zafonte, L.

    1972-01-01

    An instrumented aircraft has been used to study photochemical air pollution in the State of California. Simultaneous measurements of the most important chemical constituents (ozone, total oxidant, hydrocarbons, and nitrogen oxides, as well as several meteorological variables) were made. State-of-the-art measurement techniques and sampling procedures are discussed. Data from flights over the South Coast Air Basin, the San Francisco Bay Area, the San Joaquin Valley, the Santa Clara and Salinas Valleys, and the Pacific Ocean within 200 miles of the California coast are presented. Pollutants were found to be concentrated in distant layers up to at least 18,000 feet. In many of these layers, the pollutant concentrations were much higher than at ground level. These findings bring into serious question the validity of the present practice of depending solely on data from ground-based monitoring stations for predictive models.

  6. A new mechanism for regional atmospheric chemistry modeling

    NASA Astrophysics Data System (ADS)

    Stockwell, William R.; Kirchner, Frank; Kuhn, Michael; Seefeld, Stephan

    1997-11-01

    A new gas-phase chemical mechanism for the modeling of regional atmospheric chemistry, the "Regional Atmospheric Chemistry Mechanism" (RACM) is presented. The mechanism is intended to be valid for remote to polluted conditions and from the Earth's surface through the upper troposphere. The RACM mechanism is based upon the earlier Regional Acid Deposition Model, version 2 (RADM2) mechanism [Stockwell et al., 1990] and the more detailed Euro-RADM mechanism [Stockwell and Kley, 1994]. The RACM mechanism includes rate constants and product yields from the most recent laboratory measurements, and it has been tested against environmental chamber data. A new condensed reaction mechanism is included for biogenic compounds: isoprene, α-pinene, and d-limonene. The branching ratios for alkane decay were reevaluated, and in the revised mechanism the aldehyde to ketone ratios were significantly reduced. The relatively large amounts of nitrates resulting from the reactions of unbranched alkenes with NO3 are now included, and the production of HO from the ozonolysis of alkenes has a much greater yield. The aromatic chemistry has been revised through the use of new laboratory data. The yield of cresol production from aromatics was reduced, while the reactions of HO, NO3, and O3 with unsaturated dicarbonyl species and unsaturated peroxynitrate are now included in the RACM mechanism. The peroxyacetyl nitrate chemistry and the organic peroxy radical-peroxy radical reactions were revised, and organic peroxy radical +NO3 reactions were added.

  7. Understanding atmospheric peroxyformic acid chemistry: observation, modeling and implication

    NASA Astrophysics Data System (ADS)

    Liang, H.; Chen, Z. M.; Huang, D.; Wu, Q. Q.; Huang, L. B.

    2015-01-01

    The existence and importance of peroxyformic acid (PFA) in the atmosphere has been under controversy. We present here, for the first time, the observation data for PFA from four field measurements carried out in China. These data provided powerful evidence that PFA can stay in the atmosphere, typically in dozens of pptv level. The relationship between PFA and other detected peroxides was examined. The results showed that PFA had a strong positive correlation with its homolog, peroxyacetic acid, due to their similar sources and sinks. Through an evaluation of PFA production and removal rates, we proposed that the reactions between peroxyformyl radical (HC(O)O2) and formaldehyde or the hydroperoxyl radical (HO2) were likely to be the major source and degradation into formic acid (FA) was likely to be the major sink for PFA. Based on a box model evaluation, we proposed that the HC(O)O2 and PFA chemistry was a major source for FA under low NOx conditions. Furthermore, it is found that the impact of the HC(O)O2 and PFA chemistry on radical cycling was dependent on the yield of HC(O)O2 radical from HC(O) + O2 reaction. When this yield exceeded 50%, the HC(O)O2 and PFA chemistry should not be neglected for calculating the radical budget. To make clear the exact importance of HC(O)O2 and PFA chemistry in the atmosphere, further kinetic, field and modeling studies are required.

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

    NASA Technical Reports Server (NTRS)

    Strahan, S. E.; Douglass, A. R.; Stolarski, R. S.; Akiyoshi, H.; Bekki, S.; Braesicke, P.; Butchart, N.; Chipperfield, M. P.; Cugnet, D.; Dhomse, S.; Frith, S. M.; Gettleman, A.; Hardiman, S. C.; Kinnison, D. E.; Lamarque, J.-F.; Mancini, E.; Marchand, M.; Michou, M.; Morgenstern, O.; Nakamura, T.; Olivie, D.; Pawson, S.; Pitari, G.; Plummer, D. A.; Pyle, J. A.

    2010-01-01

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

  9. Evidence for widespread tropospheric Cl chemistry in free tropospheric air masses from the South China Sea

    NASA Astrophysics Data System (ADS)

    Baker, Angela K.; Sauvage, Carina; Thorenz, Ute R.; Brenninkmeijer, Carl A. M.; Oram, David E.; van Velthoven, Peter; Zahn, Andreas; Williams, Jonathan

    2015-04-01

    While the primary global atmospheric oxidant is the hydroxyl radical (OH), under certain circumstances chlorine radicals (Cl) can compete with OH and perturb the oxidative cycles of the troposphere. During flights between Bangkok, Thailand and Kuala Lumpur, Malaysia conducted over two fall/winter seasons (November 2012 - March 2013 and November 2013 - January 2014) the IAGOS-CARIBIC (www.caribic-atmospheric.com) observatory consistently encountered free tropospheric air masses (9-11 km) originating over the South China Sea which had non-methane hydrocarbon (NMHC) signatures characteristic of processing by Cl. These signatures were observed in November and December of both years, but were not seen in other months, suggesting that oxidation by Cl is a persistent seasonal feature in this region. These Cl signatures were observed over a range of ~1500 km indicating a large-scale phenomenon. In this region, where transport patterns facilitate global redistribution of pollutants and persistent deep convection creates a fast-track for cross-tropopause transport, there exists the potential for regional chemistry to have impacts further afield. Here we use observed relationships between NMHCs to estimate the significance and magnitude of Cl oxidation in this region. From the relative depletions of NMHCs in these air masses we infer OH to Cl ratios of 83±28 to 139±40 [OH]/[Cl], which we believe represents an upper limit, based on the technique employed. At a predicted average [OH] of 1.5×106 OH cm-3 this corresponds to an average (minimum) [Cl] exposure of 1-2×104 Cl cm-3 during air mass transport. Lastly, in addition to estimating Cl abundances we have used IAGOS-CARIBIC observations to elucidate whether the origin of this Cl is predominantly natural or anthropogenic.

  10. Modeling monthly mean air temperature for Brazil

    NASA Astrophysics Data System (ADS)

    Alvares, Clayton Alcarde; Stape, José Luiz; Sentelhas, Paulo Cesar; de Moraes Gonçalves, José Leonardo

    2013-08-01

    Air temperature is one of the main weather variables influencing agriculture around the world. Its availability, however, is a concern, mainly in Brazil where the weather stations are more concentrated on the coastal regions of the country. Therefore, the present study had as an objective to develop models for estimating monthly and annual mean air temperature for the Brazilian territory using multiple regression and geographic information system techniques. Temperature data from 2,400 stations distributed across the Brazilian territory were used, 1,800 to develop the equations and 600 for validating them, as well as their geographical coordinates and altitude as independent variables for the models. A total of 39 models were developed, relating the dependent variables maximum, mean, and minimum air temperatures (monthly and annual) to the independent variables latitude, longitude, altitude, and their combinations. All regression models were statistically significant ( α ≤ 0.01). The monthly and annual temperature models presented determination coefficients between 0.54 and 0.96. We obtained an overall spatial correlation higher than 0.9 between the models proposed and the 16 major models already published for some Brazilian regions, considering a total of 3.67 × 108 pixels evaluated. Our national temperature models are recommended to predict air temperature in all Brazilian territories.

  11. A filtered tabulated chemistry model for LES of premixed combustion

    SciTech Connect

    Fiorina, B.; Auzillon, P.; Darabiha, N.; Gicquel, O.; Veynante, D.; Vicquelin, R.

    2010-03-15

    A new modeling strategy called F-TACLES (Filtered Tabulated Chemistry for Large Eddy Simulation) is developed to introduce tabulated chemistry methods in Large Eddy Simulation (LES) of turbulent premixed combustion. The objective is to recover the correct laminar flame propagation speed of the filtered flame front when subgrid scale turbulence vanishes as LES should tend toward Direct Numerical Simulation (DNS). The filtered flame structure is mapped using 1-D filtered laminar premixed flames. Closure of the filtered progress variable and the energy balance equations are carefully addressed in a fully compressible formulation. The methodology is first applied to 1-D filtered laminar flames, showing the ability of the model to recover the laminar flame speed and the correct chemical structure when the flame wrinkling is completely resolved. The model is then extended to turbulent combustion regimes by including subgrid scale wrinkling effects in the flame front propagation. Finally, preliminary tests of LES in a 3-D turbulent premixed flame are performed. (author)

  12. Representativeness errors in comparing chemistry transport and chemistry climate models with satellite UV-Vis tropospheric column retrievals

    NASA Astrophysics Data System (ADS)

    Boersma, K. F.; Vinken, G. C. M.; Eskes, H. J.

    2016-03-01

    Ultraviolet-visible (UV-Vis) satellite retrievals of trace gas columns of nitrogen dioxide (NO2), sulfur dioxide (SO2), and formaldehyde (HCHO) are useful to test and improve models of atmospheric composition, for data assimilation, air quality hindcasting and forecasting, and to provide top-down constraints on emissions. However, because models and satellite measurements do not represent the exact same geophysical quantities, the process of confronting model fields with satellite measurements is complicated by representativeness errors, which degrade the quality of the comparison beyond contributions from modelling and measurement errors alone. Here we discuss three types of representativeness errors that arise from the act of carrying out a model-satellite comparison: (1) horizontal representativeness errors due to imperfect collocation of the model grid cell and an ensemble of satellite pixels called superobservation, (2) temporal representativeness errors originating mostly from differences in cloud cover between the modelled and observed state, and (3) vertical representativeness errors because of reduced satellite sensitivity towards the surface accompanied with necessary retrieval assumptions on the state of the atmosphere. To minimize the impact of these representativeness errors, we recommend that models and satellite measurements be sampled as consistently as possible, and our paper provides a number of recipes to do so. A practical confrontation of tropospheric NO2 columns simulated by the TM5 chemistry transport model (CTM) with Ozone Monitoring Instrument (OMI) tropospheric NO2 retrievals suggests that horizontal representativeness errors, while unavoidable, are limited to within 5-10 % in most cases and of random nature. These errors should be included along with the individual retrieval errors in the overall superobservation error. Temporal sampling errors from mismatches in cloud cover, and, consequently, in photolysis rates, are of the order of 10

  13. Representativeness errors in comparing chemistry transport and chemistry climate models with satellite UV/Vis tropospheric column retrievals

    NASA Astrophysics Data System (ADS)

    Boersma, K. F.; Vinken, G. C. M.; Eskes, H. J.

    2015-09-01

    UV/Vis satellite retrievals of trace gas columns of nitrogen dioxide (NO2), sulphur dioxide (SO2), and formaldehyde (HCHO) are useful to test and improve models of atmospheric composition, for data assimilation, air quality hindcasting and forecasting, and to provide top-down constraints on emissions. However, because models and satellite measurements do not represent the exact same geophysical quantities, the process of confronting model fields with satellite measurements is complicated by representativeness errors, which degrade the quality of the comparison beyond contributions from modelling and measurement errors alone. Here we discuss three types of representativeness errors that arise from the act of carrying out a model-satellite comparison: (1) horizontal representativeness errors due to imperfect collocation of the model grid cell and an ensemble of satellite pixels called superobservation, (2) temporal representativeness errors originating mostly from differences in cloud cover between the modelled and observed state, and (3) vertical representativeness errors because of reduced satellite sensitivity towards the surface accompanied with necessary retrieval assumptions on the state of the atmosphere. To minimize the impact of these representativeness errors, we recommend that models and satellite measurements be sampled as consistently as possible, and our paper provides a number of recipes to do so. A practical confrontation of tropospheric NO2 columns simulated by the TM5 chemistry transport model (CTM) with Ozone Monitoring Instrument (OMI) tropospheric NO2 retrievals suggests that horizontal representativeness errors, while unavoidable, are limited to within 5-10 % in most cases and of random nature. These errors should be included along with the individual retrieval errors in the overall superobservation error. Temporal sampling errors from mismatches in cloud cover, and, consequently, in photolysis rates, are on the order of 10 % for NO2 and HCHO

  14. Nonequilibrium radiation and chemistry models for aerocapture vehicle flowfields

    NASA Technical Reports Server (NTRS)

    Carlson, Leland A.

    1990-01-01

    The primary tasks during January 1990 to June 1990 have been the development and evaluation of various electron and electron-electronic energy equation models, the continued development of improved nonequilibrium radiation models for molecules and atoms, and the continued development and investigation of precursor models and their effects. In addition, work was initiated to develop a vibrational model for the viscous shock layer (VSL) nonequilibrium chemistry blunt body engineering code. Also, an effort was started associated with the effects of including carbon species, say from an ablator, in the flowfield.

  15. Modeling chemistry in and above snow at Summit, Greenland: Impact of snowpack chemistry on the oxidation capacity of the boundary layer

    NASA Astrophysics Data System (ADS)

    Thomas, J. L.; Dibb, J.; Huey, G.; Liao, J.; Tanner, D.; Lefer, B.; von Glasow, R.; Stutz, J.

    2012-04-01

    The chemical composition of the boundary layer in snow covered regions is impacted by chemistry in the snowpack via uptake, processing, and emission of atmospheric trace gases. We use the coupled one-dimensional snow chemistry and atmospheric boundary layer model MISTRA-SNOW to study the impact of snowpack chemistry on the oxidation capacity of the boundary layer. The model includes gas phase photochemistry and chemical reactions both in the 5 interstitial air and the atmosphere. Chemistry on snow grains is simulated assuming a liquid-like layer (LLL), treated as an aqueous layer on the snow grain surface. The model has been recently compared with BrO and NO data taken on June 10 - June 13, 2008 as part of the Greenland Summit Halogen-HOx experiment (GSHOX). In the present study, we use the same focus period to investigate the influence 10 of snowpack derived chemistry on OH and HOx+RO2 in the boundary layer. We compare model results with chemical ionization mass spectrometry (CIMS) measurements of the hydroxyl radical (OH) and of the hydroperoxyl radical (HO2) plus the sum of all organic peroxy radicals (RO2) taken at Summit during summer 2008. Using sensitivity runs we show that snowpack influenced nitrogen cycling and bromine chemistry both increase the oxidation capacity of the boundary layer and that 15 together they increase the mid-day OH concentrations by a factor of ~2. We show for the first time, using an unconstrained coupled one-dimensional snowpack-boundary layer model, that air-snow interactions impact the oxidation capacity of the boundary layer and that it is not possible to match measured OH levels without snowpack NOx and halogen emissions. Model predicted HONO compared with mistchamber measurements suggests there is a large unknown HONO source at Summit. Other model predicted HOx precursors, H2O2 and HCHO, compare well with 20 measurements taken in summer 2000. Snow sourced NOx contributes an additional 2 ppb of boundary layer ozone over 3 days

  16. Modeling chemistry in and above snow at Summit, Greenland - Part 2: Impact of snowpack chemistry on the oxidation capacity of the boundary layer

    NASA Astrophysics Data System (ADS)

    Thomas, J. L.; Dibb, J. E.; Huey, L. G.; Liao, J.; Tanner, D.; Lefer, B.; von Glasow, R.; Stutz, J.

    2012-02-01

    The chemical composition of the boundary layer in snow covered regions is impacted by chemistry in the snowpack via uptake, processing, and emission of atmospheric trace gases. We use the coupled one-dimensional (1-D) snow chemistry and atmospheric boundary layer model MISTRA-SNOW to study the impact of snowpack chemistry on the oxidation capacity of the boundary layer. The model includes gas phase photochemistry and chemical reactions both in the interstitial air and the atmosphere. Chemistry on snow grains is simulated assuming a liquid-like layer (LLL), treated as an aqueous layer on the snow grain surface. The model has been recently compared with BrO and NO data taken on 10 June-13 June 2008 as part of the Greenland Summit Halogen-HOx experiment (GSHOX). In the present study, we use the same focus period to investigate the influence of snowpack derived chemistry on OH and HOx + RO2 in the boundary layer. We compare model results with chemical ionization mass spectrometry (CIMS) measurements of the hydroxyl radical (OH) and of the hydroperoxyl radical (HO2) plus the sum of all organic peroxy radicals (RO2) taken at Summit during summer 2008. Using sensitivity runs we show that snowpack influenced nitrogen cycling and bromine chemistry both increase the oxidation capacity of the boundary layer and that together they increase the mid-day OH concentrations by approximately a factor of 2. We show for the first time, using an unconstrained coupled one-dimensional snowpack-boundary layer model, that air-snow interactions impact the oxidation capacity of the boundary layer and that it is not possible to match measured OH levels without snowpack NOx and halogen emissions. Model predicted HONO compared with mistchamber measurements suggests there may be an unknown HONO source at Summit. Other model predicted HOx precursors, H2O2 and HCHO, compare well with measurements taken in summer 2000. Over 3 days, snow sourced NOx contributes an additional 2 ppb to boundary layer

  17. Online coupled regional meteorology-chemistry models in Europe: current status and prospects

    NASA Astrophysics Data System (ADS)

    Baklanov, A.; Schluenzen, K. H.; Suppan, P.; Baldasano, J.; Brunner, D.; Aksoyoglu, S.; Carmichael, G.; Douros, J.; Flemming, J.; Forkel, R.; Galmarini, S.; Gauss, M.; Grell, G.; Hirtl, M.; Joffre, S.; Jorba, O.; Kaas, E.; Kaasik, M.; Kallos, G.; Kong, X.; Korsholm, U.; Kurganskiy, A.; Kushta, J.; Lohmann, U.; Mahura, A.; Manders-Groot, A.; Maurizi, A.; Moussiopoulos, N.; Rao, S. T.; Savage, N.; Seigneur, C.; Sokhi, R.; Solazzo, E.; Solomos, S.; Sørensen, B.; Tsegas, G.; Vignati, E.; Vogel, B.; Zhang, Y.

    2013-05-01

    The simulation of the coupled evolution of atmospheric dynamics, pollutant transport, chemical reactions and atmospheric composition is one of the most challenging tasks in environmental modelling, climate change studies, and weather forecasting for the next decades as they all involve strongly integrated processes. Weather strongly influences air quality (AQ) and atmospheric transport of hazardous materials, while atmospheric composition can influence both weather and climate by directly modifying the atmospheric radiation budget or indirectly affecting cloud formation. Until recently, however, due to the scientific complexities and lack of computational power, atmospheric chemistry and weather forecasting have developed as separate disciplines, leading to the development of separate modelling systems that are only loosely coupled. The continuous increase in computer power has now reached a stage that enables us to perform online coupling of regional meteorological models with atmospheric chemical transport models. The focus on integrated systems is timely, since recent research has shown that meteorology and chemistry feedbacks are important in the context of many research areas and applications, including numerical weather prediction (NWP), AQ forecasting as well as climate and Earth system modelling. However, the relative importance of online integration and its priorities, requirements and levels of detail necessary for representing different processes and feedbacks can greatly vary for these related communities: (i) NWP, (ii) AQ forecasting and assessments, (iii) climate and earth system modelling. Additional applications are likely to benefit from online modelling, e.g.: simulation of volcanic ash or forest fire plumes, pollen warnings, dust storms, oil/gas fires, geo-engineering tests involving changes in the radiation balance. The COST Action ES1004 - European framework for online integrated air quality and meteorology modelling (EuMetChem) - aims at

  18. The effects of atmospheric chemistry on radiation budget in the Community Earth Systems Model

    NASA Astrophysics Data System (ADS)

    Choi, Y.; Czader, B.; Diao, L.; Rodriguez, J.; Jeong, G.

    2013-12-01

    The Community Earth Systems Model (CESM)-Whole Atmosphere Community Climate Model (WACCM) simulations were performed to study the impact of atmospheric chemistry on the radiation budget over the surface within a weather prediction time scale. The secondary goal is to get a simplified and optimized chemistry module for the short time period. Three different chemistry modules were utilized to represent tropospheric and stratospheric chemistry, which differ in how their reactions and species are represented: (1) simplified tropospheric and stratospheric chemistry (approximately 30 species), (2) simplified tropospheric chemistry and comprehensive stratospheric chemistry from the Model of Ozone and Related Chemical Tracers, version 3 (MOZART-3, approximately 60 species), and (3) comprehensive tropospheric and stratospheric chemistry (MOZART-4, approximately 120 species). Our results indicate the different details in chemistry treatment from these model components affect the surface temperature and impact the radiation budget.

  19. Simulation of Aerosols and Chemistry with a Unified Global Model

    NASA Technical Reports Server (NTRS)

    Chin, Mian

    2004-01-01

    This project is to continue the development of the global simulation capabilities of tropospheric and stratospheric chemistry and aerosols in a unified global model. This is a part of our overall investigation of aerosol-chemistry-climate interaction. In the past year, we have enabled the tropospheric chemistry simulations based on the GEOS-CHEM model, and added stratospheric chemical reactions into the GEOS-CHEM such that a globally unified troposphere-stratosphere chemistry and transport can be simulated consistently without any simplifications. The tropospheric chemical mechanism in the GEOS-CHEM includes 80 species and 150 reactions. 24 tracers are transported, including O3, NOx, total nitrogen (NOy), H2O2, CO, and several types of hydrocarbon. The chemical solver used in the GEOS-CHEM model is a highly accurate sparse-matrix vectorized Gear solver (SMVGEAR). The stratospheric chemical mechanism includes an additional approximately 100 reactions and photolysis processes. Because of the large number of total chemical reactions and photolysis processes and very different photochemical regimes involved in the unified simulation, the model demands significant computer resources that are currently not practical. Therefore, several improvements will be taken, such as massive parallelization, code optimization, or selecting a faster solver. We have also continued aerosol simulation (including sulfate, dust, black carbon, organic carbon, and sea-salt) in the global model to cover most of year 2002. These results have been made available to many groups worldwide and accessible from the website http://code916.gsfc.nasa.gov/People/Chin/aot.html.

  20. Modeling skills of pre-service chemistry teachers in predicting the structure and properties of inorganic chemistry compounds

    NASA Astrophysics Data System (ADS)

    Nursa'adah, Euis; Liliasari, Mudzakir, Ahmad

    2016-02-01

    The focus of chemistry is learning about the composition, properties, and transformations of matters. Modeling skills are required to comprehend structure and chemical composition in submicroscopic size. Modeling skills are abilities to produce chemical structure and to explain it into the macroscopic phenomenon and submicroscopic representations. Inorganic chemistry is a study of whole elements in the periodic table and their compounds, except carbon compounds and their derivatives. Knowledge about the structure and properties of chemical substances is a basic model for students in studying inorganic chemistry. Furthermore, students can design and produce to utilize materials needed in their life. This research aimed to describes modeling skills of pre-service chemistry teachers. In order, they are able to determine and synthesize useful materials. The results show that students' modeling skills were in a low level and unable connecting skill categories, even the models of inorganic compounds common. These phenomena indicated that students only describe each element when they learn inorganic chemistry. So that it will make modeling skills of students low. Later, another researches are necessary to develop learning design of inorganic chemistry based on good modeling skills of students.

  1. Choosing the Appropriate Model Resolution for Public-Health-Relevant Air Quality Simulations

    NASA Astrophysics Data System (ADS)

    Holloway, T.; Kinney, P. L.

    2002-05-01

    Atmospheric chemistry models offer a powerful tool for assessing health impacts of air pollution. They may be used to estimate air quality away from monitoring stations, consider future scenarios of energy use or climate change, and examine how individual components of emissions, chemistry, and transport contribute to observed patterns. However, the scales necessary for evaluating health impacts of air pollution are not well-defined. What model resolution is needed to capture variability in ozone or PM concentrations associated with variability in respiratory disease? The current study addresses this question by examining spatial patterns in the correlation of air quality and morbidity data in New York State. Here, we present initial results based on data from New York Statewide Planning and Research Cooperative System (SPARCS) and US EPA Aerometric Information Retrieval System (AIRS). Timeseries correlations between air quality (ozone and PM) and respiratory disease are evaluated on different scales of data aggregation. We examine how correlation depends on the level of spatial averaging and on the timescale over which correlations are considered. These results will inform modeling studies, in part defining what model resolution is appropriate for simulating air quality relevant to public health assessments.

  2. MIANN models in medicinal, physical and organic chemistry.

    PubMed

    González-Díaz, Humberto; Arrasate, Sonia; Sotomayor, Nuria; Lete, Esther; Munteanu, Cristian R; Pazos, Alejandro; Besada-Porto, Lina; Ruso, Juan M

    2013-01-01

    Reducing costs in terms of time, animal sacrifice, and material resources with computational methods has become a promising goal in Medicinal, Biological, Physical and Organic Chemistry. There are many computational techniques that can be used in this sense. In any case, almost all these methods focus on few fundamental aspects including: type (1) methods to quantify the molecular structure, type (2) methods to link the structure with the biological activity, and others. In particular, MARCH-INSIDE (MI), acronym for Markov Chain Invariants for Networks Simulation and Design, is a well-known method for QSAR analysis useful in step (1). In addition, the bio-inspired Artificial-Intelligence (AI) algorithms called Artificial Neural Networks (ANNs) are among the most powerful type (2) methods. We can combine MI with ANNs in order to seek QSAR models, a strategy which is called herein MIANN (MI & ANN models). One of the first applications of the MIANN strategy was in the development of new QSAR models for drug discovery. MIANN strategy has been expanded to the QSAR study of proteins, protein-drug interactions, and protein-protein interaction networks. In this paper, we review for the first time many interesting aspects of the MIANN strategy including theoretical basis, implementation in web servers, and examples of applications in Medicinal and Biological chemistry. We also report new applications of the MIANN strategy in Medicinal chemistry and the first examples in Physical and Organic Chemistry, as well. In so doing, we developed new MIANN models for several self-assembly physicochemical properties of surfactants and large reaction networks in organic synthesis. In some of the new examples we also present experimental results which were not published up to date.

  3. Modeling Gas-Phase Chemistry in Cometary Atmospheres

    NASA Astrophysics Data System (ADS)

    Boice, D. C.

    Gas-phase chemistry is central to understand the physics and chemistry of comets. Photochemistry is a major source of ions and electrons that further initiate key gas-phase reactions, leading to the plethora of molecules and atoms seen in cometary atmospheres. The relevant physico-chemical processes are identified within a modeling framework to understand observations and in situ measurements of comets (e.g., Halley, Borrelly, Hyakutake, Hale-Bopp, Tempel 1, Wild 2) and to provide valuable insights into the intrinsic properties of their nuclei. Details of these processes are presented, from the collision-dominated inner coma to the solar wind interaction region. This extensive modeling effort to investigate these important cometary processes is highly relevant to ground-based observations of comets and past, on going, and future spacecraft missions to these primitive objects.Gas-phase chemistry is central to understand the physics and chemistry of comets. Photochemistry is a major source of ions and electrons that further initiate key gas-phase reactions, leading to the plethora of molecules and atoms seen in cometary atmospheres. The relevant physico-chemical processes are identified within a modeling framework to understand observations and in situ measurements of comets (e.g., Halley, Borrelly, Hyakutake, Hale-Bopp, Tempel 1, Wild 2) and to provide valuable insights into the intrinsic properties of their nuclei. Details of these processes are presented, from the collision-dominated inner coma to the solar wind interaction region. This extensive modeling effort to investigate these important cometary processes is highly relevant to ground-based observations of comets and past, on going, and future spacecraft missions to these primitive objects.

  4. An Aerosol Physical Chemistry Model for the Upper Troposphere

    NASA Technical Reports Server (NTRS)

    Lin, Jin-Sheng

    2001-01-01

    This report is the final report for the Cooperative Agreement NCC2-1000. The tasks outlined in the various proposals are: (1) Development of an aerosol chemistry model; (2) Utilization of satellite measurements of trace gases along with analysis of temperatures and dynamic conditions to understand ice cloud formation, dehydration and sedimentation in the winter polar regions; (3) Comparison of the HALOE and SAGE II time dependencies of the Pinatubo aerosol decay. The publications are attached.

  5. The global change research center atmospheric chemistry model

    SciTech Connect

    Moraes, F.P. Jr.

    1995-01-01

    This work outlines the development of a new model of the chemistry of the natural atmosphere. The model is 2.5-dimensional, having spatial coordinates height, latitude, and, the half-dimension, land and ocean. The model spans both the troposphere and stratosphere, although the troposphere is emphasized and the stratosphere is simple and incomplete. The chemistry in the model includes the O{sub x}, HO{sub x}, NO{sub x}, and methane cycles in a highly modular fashion which allows model users great flexibility in selecting simulation parameters. A detailed modeled sensitivity analysis is also presented. A key aspect of the model is its inclusion of clouds. The model uses current understanding of the distribution and optical thickness of clouds to determine the true radiation distribution in the atmosphere. As a result, detailed studies of the radiative effects of clouds on the distribution of both oxidant concentrations and trace gas removal are possible. This work presents a beginning of this study with model results and discussion of cloud effects on the hydroxyl radical.

  6. Uncertainty in Regional Air Quality Modeling

    NASA Astrophysics Data System (ADS)

    Digar, Antara

    Effective pollution mitigation is the key to successful air quality management. Although states invest millions of dollars to predict future air quality, the regulatory modeling and analysis process to inform pollution control strategy remains uncertain. Traditionally deterministic ‘bright-line’ tests are applied to evaluate the sufficiency of a control strategy to attain an air quality standard. A critical part of regulatory attainment demonstration is the prediction of future pollutant levels using photochemical air quality models. However, because models are uncertain, they yield a false sense of precision that pollutant response to emission controls is perfectly known and may eventually mislead the selection of control policies. These uncertainties in turn affect the health impact assessment of air pollution control strategies. This thesis explores beyond the conventional practice of deterministic attainment demonstration and presents novel approaches to yield probabilistic representations of pollutant response to emission controls by accounting for uncertainties in regional air quality planning. Computationally-efficient methods are developed and validated to characterize uncertainty in the prediction of secondary pollutant (ozone and particulate matter) sensitivities to precursor emissions in the presence of uncertainties in model assumptions and input parameters. We also introduce impact factors that enable identification of model inputs and scenarios that strongly influence pollutant concentrations and sensitivity to precursor emissions. We demonstrate how these probabilistic approaches could be applied to determine the likelihood that any control measure will yield regulatory attainment, or could be extended to evaluate probabilistic health benefits of emission controls, considering uncertainties in both air quality models and epidemiological concentration-response relationships. Finally, ground-level observations for pollutant (ozone) and precursor

  7. Simulation and modeling for military air operations

    NASA Astrophysics Data System (ADS)

    Kreichauf, Ruth D.; Bedros, Saad; Ateskan, Yusuf; Hespanha, Joao; Kizilocak, Hakan

    2001-09-01

    The Joint Forces Air Component Commander (JFACC) in military air operations controls the allocation of resources (wings, squadrons, air defense systems, AWACS) to different geographical locations in the theater of operations. The JFACC mission is to define a sequence of tasks for the aerospace systems at each location, and providing feedback control for the execution of these tasks in the presence of uncertainties and a hostile enemy. Honeywell Labs has been developing an innovative method for control of military air operations. The novel model predictive control (MPC) method extends the models and optimization algorithms utilized in traditional model predictive control systems. The enhancements include a tasking controller and, in a joint effort with USC, a probabilistic threat/survival map indicating high threat regions for aircraft and suggesting optimal routes to avoid these regions. A simulation/modeling environment using object-oriented methodologies has been developed to serve as an aide to demonstrate the value of MPC and facilitate its development. The simulation/modeling environment is based on an open architecture that enables the integration, evaluation, and implementation of different control approaches. The simulation offers a graphical user interface displaying the battlefield, the control performance, and a probability map displaying high threat regions. This paper describes the features of the different control approaches and their integration into the simulation environment.

  8. Advanced modelling of the multiphase DMS chemistry with the CAPRAM DMS module 1.0

    NASA Astrophysics Data System (ADS)

    Hoffmann, Erik Hans; Tilgner, Andreas; Schrödner, Roland; Wolke, Ralf; Herrmann, Hartmut

    2016-04-01

    Oceans are the general emitter of dimethyl sulphide (DMS), the major natural sulphur source (Andreae, 1990), and cover approximately 70 % of earth's surface. The main DMS oxidation products are SO2, H2SO4 and methyl sulfonic acid (MSA). Hence, DMS is very important for formation of non-sea salt sulphate (nss SO42-) aerosols and secondary particulate matter and thus global climate. Despite many previous model studies, there are still important knowledge gaps, especially in aqueous phase DMS chemistry, of its atmospheric fate (Barnes et al., 2006). Therefore, a comprehensive multiphase DMS chemistry mechanism, the CAPRAM DMS module 1.0 (DM1.0), has been developed. The DM1.0 includes 103 gas phase reactions, 5 phase transfers and 54 aqueous phase reactions. It was coupled with the multiphase chemistry mechanism MCMv3.2/CAPRAM4.0α (Rickard et al., 2015; Bräuer et al., 2016) and the extended CAPRAM halogen module 2.1 (HM2.1, Bräuer et al., 2013) for investigation of multiphase DMS oxidation in the marine boundary layer. Then, a pristine ocean scenario was simulated using the air parcel model SPACCIM (Wolke et al., 2005) including 8 non-permanent cloud passages - 4 at noon and 4 at midnight. This allows the investigation of the influence of deliquesced particles and clouds on multiphase DMS chemistry during both daytime and nighttime conditions as well as under cloud formation and evaporation. To test the influence of various subsystems on multiphase DMS chemistry different sensitivity runs were performed. Investigations of multiphase chemistry of DMS and its important oxidation products were done using concentration-time profiles and detailed time-resolved reaction flux analyses. The model studies revealed the importance of aqueous phase chemistry for DMS and its oxidation products. Overall about 7.0% of DMS is effectively oxidised by O3 in the aqueous phase of clouds. The simulations revealed the importance of halogen and aqueous phase chemistry for DMS and its

  9. Advanced modelling of the multiphase DMS chemistry with the CAPRAM DMS module 1.0

    NASA Astrophysics Data System (ADS)

    Hoffmann, Erik Hans; Tilgner, Andreas; Schrödner, Roland; Wolke, Ralf; Herrmann, Hartmut

    2016-04-01

    Oceans are the general emitter of dimethyl sulphide (DMS), the major natural sulphur source (Andreae, 1990), and cover approximately 70 % of earth's surface. The main DMS oxidation products are SO2, H2SO4 and methyl sulfonic acid (MSA). Hence, DMS is very important for formation of non-sea salt sulphate (nss SO42-) aerosols and secondary particulate matter and thus global climate. Despite many previous model studies, there are still important knowledge gaps, especially in aqueous phase DMS chemistry, of its atmospheric fate (Barnes et al., 2006). Therefore, a comprehensive multiphase DMS chemistry mechanism, the CAPRAM DMS module 1.0 (DM1.0), has been developed. The DM1.0 includes 103 gas phase reactions, 5 phase transfers and 54 aqueous phase reactions. It was coupled with the multiphase chemistry mechanism MCMv3.2/CAPRAM4.0α (Rickard et al., 2015; Bräuer et al., 2016) and the extended CAPRAM halogen module 2.1 (HM2.1, Bräuer et al., 2013) for investigation of multiphase DMS oxidation in the marine boundary layer. Then, a pristine ocean scenario was simulated using the air parcel model SPACCIM (Wolke et al., 2005) including 8 non-permanent cloud passages - 4 at noon and 4 at midnight. This allows the investigation of the influence of deliquesced particles and clouds on multiphase DMS chemistry during both daytime and nighttime conditions as well as under cloud formation and evaporation. To test the influence of various subsystems on multiphase DMS chemistry different sensitivity runs were performed. Investigations of multiphase chemistry of DMS and its important oxidation products were done using concentration-time profiles and detailed time-resolved reaction flux analyses. The model studies revealed the importance of aqueous phase chemistry for DMS and its oxidation products. Overall about 7.0% of DMS is effectively oxidised by O3 in the aqueous phase of clouds. The simulations revealed the importance of halogen and aqueous phase chemistry for DMS and its

  10. A simple one-step chemistry model for partially premixed hydrocarbon combustion

    SciTech Connect

    Fernandez-Tarrazo, Eduardo; Sanchez, Antonio L.; Linan, Amable; Williams, Forman A.

    2006-10-15

    This work explores the applicability of one-step irreversible Arrhenius kinetics with unity reaction order to the numerical description of partially premixed hydrocarbon combustion. Computations of planar premixed flames are used in the selection of the three model parameters: the heat of reaction q, the activation temperature T{sub a}, and the preexponential factor B. It is seen that changes in q with equivalence ratio f need to be introduced in fuel-rich combustion to describe the effect of partial fuel oxidation on the amount of heat released, leading to a universal linear variation q(f) for f>1 for all hydrocarbons. The model also employs a variable activation temperature T{sub a}(f) to mimic changes in the underlying chemistry in rich and very lean flames. The resulting chemistry description is able to reproduce propagation velocities of diluted and undiluted flames accurately over the whole flammability limit. Furthermore, computations of methane-air counterflow diffusion flames are used to test the proposed chemistry under nonpremixed conditions. The model not only predicts the critical strain rate at extinction accurately but also gives near-extinction flames with oxygen leakage, thereby overcoming known predictive limitations of one-step Arrhenius kinetics. (author)

  11. A Process Model for the Comprehension of Organic Chemistry Notation

    NASA Astrophysics Data System (ADS)

    Havanki, Katherine L.

    This dissertation examines the cognitive processes individuals use when reading organic chemistry equations and factors that affect these processes, namely, visual complexity of chemical equations and participant characteristics (expertise, spatial ability, and working memory capacity). A six stage process model for the comprehension of organic chemistry notation was proposed that accounts for the movement of the eyes across the chemical equation (get next); the search of a chemical structure for key features (search); the encoding of features to create an internal representation (encoding and access lexicon); the assignments of relationships among features in the same molecule (intramolecular relationship) and between molecules (intermolecular relationship); and a check of the internal representation for inconsistencies (reaction wrap-up). Two studies were conducted in this investigation. The first study assessed the validity and ability of the Complexity Rubric for Organic Chemistry Notation to quantify visual complexity of structural formulas. A three-part investigation examined the content of the rubric, its capacity to measure visual complexity, and its ability to predict visual complexity as perceived by novices. The results suggest that the rubric differentiates structural formulas with high visual complexity from those with medium-low visual complexity. A follow-up study examined the effect of prior knowledge on the encoding of organic formulas and suggests that knowledge from domains outside chemistry plays a role in the perceived complexity of structural formulas. In the second study, eye tracking methodology was used to validate the proposed process model for the comprehension of organic chemistry notation and examine factors that affect these processes. Eight instructors and 19 students were eye tracked while reading five high/low complexity pairs of organic chemistry equations for comprehension. The frequency, duration, and sequence of participants

  12. Toward a lithium-"air" battery: the effect of CO2 on the chemistry of a lithium-oxygen cell.

    PubMed

    Lim, Hyung-Kyu; Lim, Hee-Dae; Park, Kyu-Young; Seo, Dong-Hwa; Gwon, Hyeokjo; Hong, Jihyun; Goddard, William A; Kim, Hyungjun; Kang, Kisuk

    2013-07-01

    Lithium-oxygen chemistry offers the highest energy density for a rechargeable system as a "lithium-air battery". Most studies of lithium-air batteries have focused on demonstrating battery operations in pure oxygen conditions; such a battery should technically be described as a "lithium-dioxygen battery". Consequently, the next step for the lithium-"air" battery is to understand how the reaction chemistry is affected by the constituents of ambient air. Among the components of air, CO2 is of particular interest because of its high solubility in organic solvents and it can react actively with O2(-•), which is the key intermediate species in Li-O2 battery reactions. In this work, we investigated the reaction mechanisms in the Li-O2/CO2 cell under various electrolyte conditions using quantum mechanical simulations combined with experimental verification. Our most important finding is that the subtle balance among various reaction pathways influencing the potential energy surfaces can be modified by the electrolyte solvation effect. Thus, a low dielectric electrolyte tends to primarily form Li2O2, while a high dielectric electrolyte is effective in electrochemically activating CO2, yielding only Li2CO3. Most surprisingly, we further discovered that a high dielectric medium such as DMSO can result in the reversible reaction of Li2CO3 over multiple cycles. We believe that the current mechanistic understanding of the chemistry of CO2 in a Li-air cell and the interplay of CO2 with electrolyte solvation will provide an important guideline for developing Li-air batteries. Furthermore, the possibility for a rechargeable Li-O2/CO2 battery based on Li2CO3 may have merits in enhancing cyclability by minimizing side reactions.

  13. Mechanistic Insights on the Photosensitized Chemistry of a Fatty Acid at the Air/Water Interface

    PubMed Central

    2016-01-01

    Interfaces are ubiquitous in the environment and many atmospheric key processes, such as gas deposition, aerosol, and cloud formation are, at one stage or another, strongly impacted by physical and chemical processes occurring at interfaces. Here, the photoinduced chemistry of an air/water interface coated with nonanoic acid—a fatty acid surfactant we use as a proxy for chemically complex natural aqueous surface microlayers—was investigated as a source of volatile and semivolatile reactive organic species. The carboxylic acid coating significantly increased the propensity of photosensitizers, chosen to mimic those observed in real environmental waters, to partition to the interface and enhance reactivity there. Photochemical formation of functionalized and unsaturated compounds was systematically observed upon irradiation of these coated surfaces. The role of a coated interface appears to be critical in providing a concentrated medium allowing radical–radical reactions to occur in parallel with molecular oxygen additions. Mechanistic insights are provided from extensive analysis of products observed in both gas and aqueous phases by online switchable reagent ion-time of flight-mass spectrometry and by off-line ultraperformance liquid chromatography coupled to a Q Exactive high resolution mass spectrometer through heated electrospray ionization, respectively. PMID:27611489

  14. The cold air drainage model KLAM_21

    NASA Astrophysics Data System (ADS)

    Kossmann, M.

    2010-09-01

    A brief description of the physics and numerical techniques of the cold air drainage model KLAM_21 is presented. The model has been developed by the Deutscher Wetterdienst (Sievers, 2005) for simulations of nocturnal airflow in hilly and mountainous terrain under dry fair weather conditions. The model has been widely used as an environmental consultancy tool. Typical model applications include frost protection (cold air ponding) and air quality (nocturnal ventilation). The single-layer model calculates the depth and the mean wind of a surface based stable layer that evolves from a neutrally stratified atmosphere during nighttime. The prediction of the velocity and direction of the cold air drainage is based on vertically averaged momentum tendency equations. Temporal changes in the total heat deficit in the cold air layer are calculated from a prescribed local heat loss rate (describing turbulent and radiative cooling) and advection (donor-cell algorithm). The depth of the cold air layer (depth of the surface based temperature inversion) is calculated diagnostically from the total heat loss deficit. The model is initialised with neutral stratification at sunset (onset time of nocturnal cooling). Optionally, effects of an ambient (regional) wind and/or the dispersion of a passive tracer can be simulated. Integration over time is carried out on a regular Arakawa C grid using dynamically calculated time steps. Spatial gradients are discretised using centred differential quotients. The standard size of the computational domains can reach up to 1500 x 1500 grid cells. Grid resolutions usually range between 10 m and 500 m. High resolution simulation can be limited to a nested inner grid domain, while the courser outer domain is covering the entire airshed of interest. A friendly user interface allows easy setup, control, and evaluation of model simulations. Some selected examples of KLAM_21 applications are shown to illustrate the features and capabilities of the model

  15. Computational Tools To Model Halogen Bonds in Medicinal Chemistry.

    PubMed

    Ford, Melissa Coates; Ho, P Shing

    2016-03-10

    The use of halogens in therapeutics dates back to the earliest days of medicine when seaweed was used as a source of iodine to treat goiters. The incorporation of halogens to improve the potency of drugs is now fairly standard in medicinal chemistry. In the past decade, halogens have been recognized as direct participants in defining the affinity of inhibitors through a noncovalent interaction called the halogen bond or X-bond. Incorporating X-bonding into structure-based drug design requires computational models for the anisotropic distribution of charge and the nonspherical shape of halogens, which lead to their highly directional geometries and stabilizing energies. We review here current successes and challenges in developing computational methods to introduce X-bonding into lead compound discovery and optimization during drug development. This fast-growing field will push further development of more accurate and efficient computational tools to accelerate the exploitation of halogens in medicinal chemistry.

  16. Air freight demand models: An overview

    NASA Technical Reports Server (NTRS)

    Dajani, J. S.; Bernstein, G. W.

    1978-01-01

    A survey is presented of some of the approaches which have been considered in freight demand estimation. The few existing continuous time computer simulations of aviation systems are reviewed, with a view toward the assessment of this approach as a tool for structuring air freight studies and for relating the different components of the air freight system. The variety of available data types and sources, without which the calibration, validation and the testing of both modal split and simulation models would be impossible are also reviewed.

  17. Active-Inductive-Cooperative Learning: An Instructional Model for Chemistry?

    NASA Astrophysics Data System (ADS)

    Felder, Richard M.

    1996-09-01

    Five chemical engineering courses were taught to a cohort of students in consecutive semesters using an instructional model based on active, inductive, and cooperative learning and other methods designed to address a broad spectrum of learning styles. The results suggest that the approach enhances understanding and promotes the development of a variety of interpersonal and thinking skills, and that while it may initially provoke resistance from some students, the resistance can be overcome if the methods are implemented with care. With suitable modifications for content differences, the model may be equally effective for chemistry instruction.

  18. AIR QUALITY MODELING OF AMMONIA: A REGIONAL MODELING PERSPECTIVE

    EPA Science Inventory

    The talk will address the status of modeling of ammonia from a regional modeling perspective, yet the observations and comments should have general applicability. The air quality modeling system components that are central to modeling ammonia will be noted and a perspective on ...

  19. Estimating Lightning NOx Emissions for Regional Air Quality Modeling

    NASA Astrophysics Data System (ADS)

    Holloway, T.; Scotty, E.; Harkey, M.

    2014-12-01

    Lightning emissions have long been recognized as an important source of nitrogen oxides (NOx) on a global scale, and an essential emission component for global atmospheric chemistry models. However, only in recent years have regional air quality models incorporated lightning NOx emissions into simulations. The growth in regional modeling of lightning emissions has been driven in part by comparisons with satellite-derived estimates of column NO2, especially from the Ozone Monitoring Instrument (OMI) aboard the Aura satellite. We present and evaluate a lightning inventory for the EPA Community Multiscale Air Quality (CMAQ) model. Our approach follows Koo et al. [2010] in the approach to spatially and temporally allocating a given total value based on cloud-top height and convective precipitation. However, we consider alternate total NOx emission values (which translate into alternate lightning emission factors) based on a review of the literature and performance evaluation against OMI NO2 for July 2007 conditions over the U.S. and parts of Canada and Mexico. The vertical distribution of lightning emissions follow a bimodal distribution from Allen et al. [2012] calculated over 27 vertical model layers. Total lightning NO emissions for July 2007 show the highest above-land emissions in Florida, southeastern Texas and southern Louisiana. Although agreement with OMI NO2 across the domain varied significantly depending on lightning NOx assumptions, agreement among the simulations at ground-based NO2 monitors from the EPA Air Quality System database showed no meaningful sensitivity to lightning NOx. Emissions are compared with prior studies, which find similar distribution patterns, but a wide range of calculated magnitudes.

  20. Occupant exposure to indoor air pollutants in modern European offices: An integrated modelling approach

    NASA Astrophysics Data System (ADS)

    Terry, Andrew C.; Carslaw, Nicola; Ashmore, Mike; Dimitroulopoulou, Sani; Carslaw, David C.

    2014-01-01

    A new model (INDAIR-CHEM) has been developed by combining a detailed indoor air chemistry model with a physical and probabilistic multi-compartment indoor/outdoor air exposure model. The detailed indoor air chemistry model was used to produce a simplified chemistry scheme for INDAIR-CHEM, which performs well for key indoor air pollutants under a range of conditions when compared to the parent model. INDAIR-CHEM was used to compare indoor pollutant concentrations in naturally ventilated offices in 8 European cities for typical outdoor conditions in summer, with those experienced during the European heat-wave in August 2003 for different air exchange rates. We also investigated the effect of cleaning with limonene based products on the subsequent exposure to secondary reaction products from limonene degradation. Extreme climatic conditions, such as a heat-wave which often leads to poor outdoor air quality, can increase personal exposure to both primary and secondary species indoors. Occupant exposure to indoor air pollutants may also be exacerbated by poor ventilation in offices. Reduced ventilation reduces maximum exposure to ozone, as there is less ingress from outdoors, but allows secondary species to persist indoors for much longer. The balance between these two processes may mean that cumulative exposures for office workers increase as ventilation decreases. Cleaning staff are at lower risk of exposure to secondary oxidation products if they clean before office hours rather than after office hours, since ozone is generally at lower outdoor (and hence indoor) concentrations during the early morning compared to late afternoon. However, from the viewpoint of office workers, reduced exposure would occur if cleaning was performed at the end of the working day.

  1. Benchmarking spin-state chemistry in starless core models

    NASA Astrophysics Data System (ADS)

    Sipilä, O.; Caselli, P.; Harju, J.

    2015-06-01

    Aims: We aim to present simulated chemical abundance profiles for a variety of important species, giving special attention to spin-state chemistry, in order to provide reference results to which present and future models can be compared. Methods: We employ gas-phase and gas-grain models to investigate chemical abundances in physical conditions that correspond to starless cores. To this end, we have developed new chemical reaction sets for both gas-phase and grain-surface chemistry, including the deuterated forms of species with up to six atoms and the spin-state chemistry of light ions and of the species involved in the ammonia and water formation networks. The physical model is kept simple to facilitate straightforward benchmarking of other models against the results of this paper. Results: We find that the ortho/para ratios of ammonia and water are similar in both gas-phase and gas-grain models, particularly at late times, implying that the ratios are determined by gas-phase processes. Furthermore, the ratios do not exhibit any strong dependence on core density. We derive late-time ortho/para ratios of ~0.5 for ammonia and ~1.6 for water. We find that including or excluding deuterium in the calculations has little effect on the abundances of non-deuterated species and on the ortho/para ratios of ammonia and water, especially in gas-phase models where deuteration is naturally hindered by the presence of abundant heavy elements. Although we study a rather narrow temperature range (10-20 K), we find strong temperature dependence in, e.g., deuteration and nitrogen chemistry. For example, the depletion timescale of ammonia is significantly reduced when the temperature is increased from 10 to 20 K; this is because the increase in temperature translates into increased accretion rates, while the very high binding energy of ammonia prevents it from being desorbed at 20 K. Appendices are available in electronic form at http://www.aanda.org

  2. DESCRIPTION OF ATMOSPHERIC TRANSPORT PROCESSES IN EULERIAN AIR QUALITY MODELS

    EPA Science Inventory

    Key differences among many types of air quality models are the way atmospheric advection and turbulent diffusion processes are treated. Gaussian models use analytical solutions of the advection-diffusion equations. Lagrangian models use a hypothetical air parcel concept effecti...

  3. Development and evaluation of the aerosol dynamics and gas phase chemistry model ADCHEM

    NASA Astrophysics Data System (ADS)

    Roldin, P.; Swietlicki, E.; Schurgers, G.; Arneth, A.; Lehtinen, K. E. J.; Boy, M.; Kulmala, M.

    2011-06-01

    The aim of this work was to develop a model suited for detailed studies of aerosol dynamics, gas and particle phase chemistry within urban plumes, from local scale (1 × 1 km2) to regional scale. This article describes and evaluates the trajectory model for Aerosol Dynamics, gas and particle phase CHEMistry and radiative transfer (ADCHEM). The model treats both vertical and horizontal dispersion perpendicular to an air mass trajectory (2-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 well 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 organic mass partitioning was either modeled with a 2-dimensional volatility basis set (2D-VBS) or with the traditional two-product model approach. In ADCHEM these models consider the diffusion limited and particle size dependent condensation and evaporation of 110 and 40 different organic compounds respectively. The gas phase chemistry model calculates the gas phase concentrations of 61 different species, using 130 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, aerosol dynamic processes, vertical and horizontal mixing, coupled or uncoupled condensation and the secondary organic aerosol formation. The simulations show that the full-stationary size structure gives accurate results

  4. Raman measurement of mixing and finite-rate chemistry in a supersonic hydrogen-air diffusion flame

    SciTech Connect

    Cheng, T.S.; Wehrmeyer, J.A.; Pitz, R.W. . Dept. of Mechanical Engineering); Jarrett, O. Jr.; Northam, G.B. . Langley Research Center)

    1994-10-01

    Ultraviolet (UV) spontaneous vibrational Raman scattering and laser-induced predissociative fluorescence (LIPF) from a KrF excimer laser are combined to simultaneously measure temperature, major species concentrations (H[sub 2], O[sub 2], N[sub 2], H[sub 2]O), and OH radical concentration in a supersonic lifted co-flowing hydrogen-air diffusion flame. The axisymmetric flame is formed when a sonic jet of hydrogen mixes with a Mach 2 annular jet of vitiated air. Mean and rms profiles of temperature, species concentrations, and mixture fraction are obtained throughout the supersonic flame. Simultaneous measurements of the chemical species and temperature are compared with frozen chemistry and equilibrium chemistry limits to assess the local state of the mixing and chemistry. Upstream of the lifted flame base, a very small amount of reaction occurs form mixing with hot vitiated air. Downstream of the lifted flame base, strong turbulent mixing leads to sub equilibrium values of temperature and OH concentration. Due to the interaction of velocity and temperature in supersonic compressible flames, the fluctuations of temperature and species concentrations are found to be higher than subsonic flames. Farther downstream, slow three-body recombination reactions result in super equilibrium OH concentrations that depress temperatures below their equilibrium values.

  5. Transboundary air pollution in Asia: Model development and policy implications

    NASA Astrophysics Data System (ADS)

    Holloway, Tracey

    2001-12-01

    This work investigates transboundary air pollution in Asia through atmospheric modeling and public policy analysis. As an example of models actively shaping environmental policy, the Convention on Long-Range Transboundary Air Pollution in Europe (LRTAP) is selected as a case study. The LRTAP Convention is the only mulit- lateral air pollution agreement to date, and results from the RAINS integrated assessment model were heavily used to calculate nationally differentiated emission ceilings. Atmospheric chemistry and transport are included in RAINS through the use of transfer coefficients (or ``source-receptor relationships'') relating pollutant transfer among European nations. Following past work with ATMOS to simulate sulfur species in Asia, here ATMOS is developed to include odd-nitrogen. Fitting with the linear structure of ATMOS and the emphasis on computational efficiency, a simplified chemical scheme developed for use in the NOAA Geophysical Fluid Dynamics Laboratory Global Chemical Transport Model (GFDL GCTM) is adopted. The method solves for the interconversions between NOx, HNO3, and PAN based on five reaction rates stored in look-up tables. ATMOS is used to calculate source-receptor relationships for Asia. Significant exchange of NOy occurs among China, North and South Korea, and Japan. On an annual average basis, China contributes 18% to Japan's total nitrate deposition, 46% to North Korea, and 26% to South Korea. Nitrate deposition is an important component of acidification (along with sulfate deposition), contributing 30-50% to the acid burden over most of Japan, and more than 50% to acid deposition in southeast Asia, where biomass burning emits high levels of NOx. In evaluating the policy-relevance of results from the ATMOS model, four factors are taken into account: the uncertainty and limitations of ATMOS, the environmental concerns facing Asia, the current status of the scientific community in relation to regional air pollution in the region, and

  6. Chemistry Resolved Kinetic Flow Modeling of TATB Based Explosives

    SciTech Connect

    Vitello, P A; Fried, L E; Howard, W M; Levesque, G; Souers, P C

    2011-07-21

    Detonation waves in insensitive, TATB based explosives are believed to have multi-time scale regimes. The initial burn rate of such explosives has a sub-microsecond time scale. However, significant late-time slow release in energy is believed to occur due to diffusion limited growth of carbon. In the intermediate time scale concentrations of product species likely change from being in equilibrium to being kinetic rate controlled. They use the thermo-chemical code CHEETAH linked to an ALE hydrodynamics code to model detonations. They term their model chemistry resolved kinetic flow as CHEETAH tracks the time dependent concentrations of individual species in the detonation wave and calculates EOS values based on the concentrations. A HE-validation suite of model simulations compared to experiments at ambient, hot, and cold temperatures has been developed. They present here a new rate model and comparison with experimental data.

  7. Chemistry Teachers' Journey through Modeling Instruction: From Workshop to Classroom

    NASA Astrophysics Data System (ADS)

    Frick, Tasha

    This presentation will feature case study research that describes the difficulties that four high school chemistry teachers faced while implementing Modeling Instruction into their classrooms. Modeling Instruction is characterized by the development of understanding through cooperative inquiry and collective discourse on a path from concrete to abstract. The complications in transforming a classroom from traditional teacher centered methods to one which focuses on the use of student-centered Modeling Instruction will be thoroughly investigated through the stories of each of the participants. The study begins with observations of the teachers prior to the introduction of Modeling Instruction and follows them into the professional development in the summer, the initial use in the fall term, a follow-up workshop, and finally back into the classrooms. The enlightening findings highlight the difficulties teachers had in aligning the standards, and developing a scope and sequence, as well as reconciling their beliefs about student ability.

  8. Improving ammonia emissions in air quality modelling for France

    NASA Astrophysics Data System (ADS)

    Hamaoui-Laguel, Lynda; Meleux, Frédérik; Beekmann, Matthias; Bessagnet, Bertrand; Génermont, Sophie; Cellier, Pierre; Létinois, Laurent

    2014-08-01

    We have implemented a new module to improve the representation of ammonia emissions from agricultural activities in France with the objective to evaluate the impact of such emissions on the formation of particulate matter modelled with the air quality model CHIMERE. A novel method has been set up for the part of ammonia emissions originating from mineral fertilizer spreading. They are calculated using the one dimensional 1D mechanistic model “VOLT'AIR” which has been coupled with data on agricultural practices, meteorology and soil properties obtained at high spatial resolution (cantonal level). These emissions display high spatiotemporal variations depending on soil pH, rates and dates of fertilization and meteorological variables, especially soil temperature. The emissions from other agricultural sources (animal housing, manure storage and organic manure spreading) are calculated using the national spatialised inventory (INS) recently developed in France. The comparison of the total ammonia emissions estimated with the new approach VOLT'AIR_INS with the standard emissions provided by EMEP (European Monitoring and Evaluation Programme) used currently in the CHIMERE model shows significant differences in the spatiotemporal distributions. The implementation of new ammonia emissions in the CHIMERE model has a limited impact on ammonium nitrate aerosol concentrations which only increase at most by 10% on the average for the considered spring period but this impact can be more significant for specific pollution episodes. The comparison of modelled PM10 (particulate matter with aerodynamic diameter smaller than 10 μm) and ammonium nitrate aerosol with observations shows that the use of the new ammonia emission method slightly improves the spatiotemporal correlation in certain regions and reduces the negative bias on average by 1 μg m-3. The formation of ammonium nitrate aerosol depends not only on ammonia concentrations but also on nitric acid availability, which

  9. Modeling aluminum etch chemistry in high density plasmas

    SciTech Connect

    Meeks, E.; Ho, P.; Buss, R.

    1997-08-01

    The authors have assembled a chemical reaction mechanism that describes the BCl{sub 3}/Cl{sub 2}/Ar plasma etch of Al metallization layers. The reaction set for gas-phase and surface processes was derived either from literature data or estimated from data on related systems. A well-mixed reactor model was used to develop the mechanism and test it against experimental measurements of plasma species and etch-rates in processing reactors. Finally, use of reduced chemistry mechanisms are demonstrated in 2-D simulations for a complex reactor geometry.

  10. An Aerosol Physical Chemistry Model for the Upper Troposphere

    NASA Technical Reports Server (NTRS)

    Lin, Jin-Sheng

    2001-01-01

    This report is the final report for the Cooperative Agreement NCC2-1000. The tasks outlined in the various proposals are listed with a brief comment as to the research performed. The publications titles are: The effects of particle size and nitric acid uptake on the homogenous freezing of sulfate aerosols; Parameterization of an aerosol physical chemistry model (APCM) for the NH3/H2SO4/HNO3/H2O system at cold temperatures; and The onset, extent and duration of dehydration in the Southern Hemisphere polar vortex.

  11. The coupled atmosphere-chemistry-ocean model SOCOL-MPIOM

    NASA Astrophysics Data System (ADS)

    Muthers, S.; Anet, J. G.; Stenke, A.; Raible, C. C.; Rozanov, E.; Brönnimann, S.; Peter, T.; Arfeuille, F. X.; Shapiro, A. I.; Beer, J.; Steinhilber, F.; Brugnara, Y.; Schmutz, W.

    2014-05-01

    The newly developed atmosphere-ocean-chemistry-climate model SOCOL-MPIOM is presented by demonstrating the influence of the interactive chemistry module on the climate state and the variability. Therefore, we compare pre-industrial control simulations with (CHEM) and without (NOCHEM) interactive chemistry. In general, the influence of the chemistry on the mean state and the variability is small and mainly restricted to the stratosphere and mesosphere. The largest differences are found for the atmospheric dynamics in the polar regions, with slightly stronger northern and southern winter polar vortices in CHEM. The strengthening of the vortex is related to larger stratospheric temperature gradients, which are attributed to a parametrization of the absorption of ozone and oxygen in the Lyman-alpha, Schumann-Runge, Hartley, and Higgins bands. This effect is parametrized in the version with interactive chemistry only. A second reason for the temperature differences between CHEM and NOCHEM is related to diurnal variations in the ozone concentrations in the higher atmosphere, which are missing in NOCHEM. Furthermore, stratospheric water vapour concentrations differ substantially between the two experiments, but their effect on the temperatures is small. In both setups, the simulated intensity and variability of the northern polar vortex is inside the range of present day observations. Sudden stratospheric warming events are well reproduced in terms of their frequency, but the distribution amongst the winter months is too uniform. Additionally, the performance of SOCOL-MPIOM under changing external forcings is assessed for the period 1600-2000 using an ensemble of simulations driven by a spectral solar forcing reconstruction. The amplitude of the reconstruction is large in comparison to other state-of-the-art reconstructions, providing an upper limit for the importance of the solar signal. In the pre-industrial period (1600-1850) the simulated surface temperature trends

  12. [Global Atmospheric Chemistry/Transport Modeling and Data-Analysis

    NASA Technical Reports Server (NTRS)

    Prinn, Ronald G.

    1999-01-01

    This grant supported a global atmospheric chemistry/transport modeling and data- analysis project devoted to: (a) development, testing, and refining of inverse methods for determining regional and global transient source and sink strengths for trace gases; (b) utilization of these inverse methods which use either the Model for Atmospheric Chemistry and Transport (MATCH) which is based on analyzed observed winds or back- trajectories calculated from these same winds for determining regional and global source and sink strengths for long-lived trace gases important in ozone depletion and the greenhouse effect; (c) determination of global (and perhaps regional) average hydroxyl radical concentrations using inverse methods with multiple "titrating" gases; and (d) computation of the lifetimes and spatially resolved destruction rates of trace gases using 3D models. Important ultimate goals included determination of regional source strengths of important biogenic/anthropogenic trace gases and also of halocarbons restricted by the Montreal Protocol and its follow-on agreements, and hydrohalocarbons now used as alternatives to the above restricted halocarbons.

  13. Chemistry and Transport In a Multi-Dimensional Model

    NASA Technical Reports Server (NTRS)

    Yung, Yuk L.; Allen, M.; Zurek, R. W.; Salawitch, R. J.

    2002-01-01

    The focus of the work funded under this proposal is the exchange between the stratosphere and the troposphere, and between the troposphere and the blaspheme. These two interfaces represent the frontiers of atmospheric chemistry. It is the combination of exchange processes at both interfaces that ultimately controls how the blaspheme (including human activities) affects the ozone layer. The modeling work was motivated by and attempts to integrate information obtained by aircraft, spacecraft, shuttle and oceanic measurements. The model development and research activities accomplished in the past three years provide a technical and intellectual basis for the research in this group. The innovative part of our research program is related to the IAV of ozone and the hydrological cycle. Other related but independently supported work include the study of isotopic fractionation of atmospheric species, e.g., N2O and CO2. Our theory suggests that we now have the ability to probe the middle atmosphere at a level of sensitivity where subtle details such as the isotopic composition of simple molecules can yield measurable systematic effects. This creates the possibility for probing the chemistry and dynamics of the middle atmosphere using all of the N2O and CO2 isotopologues. In the following we will briefly describe the model development and review the highlights of recent accomplishments.

  14. Modeling the acid-base surface chemistry of montmorillonite.

    PubMed

    Bourg, Ian C; Sposito, Garrison; Bourg, Alain C M

    2007-08-15

    Proton uptake on montmorillonite edge surfaces can control pore water pH, solute adsorption, dissolution kinetics and clay colloid behavior in engineered clay barriers and natural weathering environments. Knowledge of proton uptake reactions, however, is currently limited by strong discrepancies between reported montmorillonite titration data sets and by conflicting estimates of edge structure, reactivity and electrostatics. In the present study, we show that the apparent discrepancy between titration data sets results in large part from the widespread use of an erroneous assumption of zero specific net proton surface charge at the onset of titration. Using a novel simulation scheme involving a surface chemistry model to simulate both pretreatment and titration, we find that montmorillonite edge surface chemistry models that account for the "spillover" of electrostatic potential from basal onto edge surfaces and for the stabilization of deprotonated Al-Si bridging sites through bond-length relaxation at the edge surface can reproduce key features of the best available experimental titration data (the influence of pretreatment conditions on experimental results, the absence of a point of zero salt effect, buffer capacity in the acidic pH range). However, no combination of current models of edge surface structure, reactivity and electrostatics can quantitatively predict, without fitted parameters, the experimental titration data over the entire range of pH (4.5 to 9) and ionic strength (0.001 to 0.5 mol dm(-3)) covered by available data.

  15. Analysis of chemistry textbook content and national science education standards in terms of air quality-related learning goals

    NASA Astrophysics Data System (ADS)

    Naughton, Wendy

    In this study's Phase One, representatives of nine municipal agencies involved in air quality education were interviewed and interview transcripts were analyzed for themes related to what citizens need to know or be able to do regarding air quality concerns. Based on these themes, eight air quality Learning Goal Sets were generated and validated via peer and member checks. In Phase Two, six college-level, liberal-arts chemistry textbooks and the National Science Education Standards (NSES) were analyzed for congruence with Phase One learning goals. Major categories of desired citizen understandings highlighted in agency interviews concerned air pollution sources, impact, detection, and transport. Identified cognitive skills focused on information-gathering and -evaluating skills, enabling informed decision-making. A content match was found between textbooks and air quality learning goals, but most textbooks fail to address learning goals that remediate citizen misconceptions and inabilities---particularly those with a "personal experience" focus. A partial match between NSES and air quality learning goals was attributed to differing foci: Researcher-derived learning goals deal specifically with air quality, while NSES focus is on "fundamental science concepts," not "many science topics." Analysis of findings within a situated cognition framework suggests implications for instruction and NSES revision.

  16. Impact of aviation emissions on UTLS and air quality in current and future climate - GEM-AC model simulations

    NASA Astrophysics Data System (ADS)

    Kaminski, J. W.

    2015-12-01

    The objective of this study is to investigate the potential impacts of aviation emissions on the upper troposphere and lower stratosphere (UTLS) and surface air quality. The tool that was used in our study is the GEM-AC (Global Environmental Multiscale with Atmospheric Chemistry) chemical weather model where air quality, free tropospheric and stratospheric chemistry processes are on-line and interactive in a weather forecast model of Environment Canada. In vertical, the model domain is defined on 70 hybrid levels from the surface to ~60km. The gas-phase chemistry includes a comprehensive set of reactions for Ox, NOx, HOx, CO, CH4, NMVOCs, halocarbons, ClOx and BrO. Also, the model can address aerosol microphysics and gas-aerosol partitioning. Aircraft emissions are provided by the AEDT 2006 database developed by the Federal Aviation Administration. Results from model simulations on a global variable grid with 1 degree uniform resolution in the northern hemisphere will be presented.

  17. A robust model for pore-water chemistry of clayrock

    NASA Astrophysics Data System (ADS)

    Gaucher, E. C.; Tournassat, C.; Pearson, F. J.; Blanc, P.; Crouzet, C.; Lerouge, C.; Altmann, S.

    2009-11-01

    The chemistry of pore water is an important property of clayrocks being considered as host rocks for long-term storage of radioactive waste. It may be difficult, if not impossible, to obtain water samples for chemical analysis from such rocks because of their low hydraulic conductivity. This paper presents an approach for calculating the pore-water compositions of clayrocks from laboratory-measured properties of core samples, including their leachable Cl and SO 4 concentrations and analysed exchangeable cations, and from mineral and cation exchange equilibria based on the formation mineralogy. New core sampling and analysis procedures are presented that reduce or quantify side reactions such as sample oxidation (e.g. pyrite) and soluble mineral dissolution (celestite, SrSO 4) that affect measured SO 4 concentrations and exchangeable cation distributions. The model considers phase equilibria only with minerals that are observed in the formation including the principal clay phases. The model has been used to calculate the composition of mobile pore water in the Callovo-Oxfordian clayrock and validated against measurements of water chemistry made in an underground research laboratory in that formation. The model reproduces the measured, in situ pore-water composition without any estimated parameters. All required parameters can be obtained from core sample analysis. We highlight the need to consider only those mineral phases which can be shown to be in equilibrium with contacting pore water. The consequence of this is that some conceptual models available in the literature appear not to be appropriate for modelling clayrocks, particularly those considering high temperature and/or high pressure detrital phases as chemical buffers of pore water. The robustness of our model with respect to uncertainties in the log K values of clay phases is also demonstrated. Large uncertainties in log K values for clay minerals have relatively small effects on modelled pore

  18. Online calculation of global marine halocarbon emissions in the chemistry climate model EMAC

    NASA Astrophysics Data System (ADS)

    Lennartz, Sinikka T.; Krysztofiak-Tong, Gisèle; Sinnhuber, Björn-Martin; Marandino, Christa A.; Tegtmeier, Susann; Krüger, Kirstin; Ziska, Franziska; Quack, Birgit

    2015-04-01

    Marine produced trace gases such as dibromomethane (CH2Br2), bromoform (CHBr3) and methyl iodide (CH3I) significantly impact tropospheric and stratospheric chemistry. Marine emissions are the dominant source of halocarbons to the atmosphere, and therefore, it is crucial to represent them accurately in order to model their impact on atmospheric chemistry. Chemistry climate models are a frequently used tool for quantifying the influence of halocarbons on ozone depletion. In these model simulations, marine emissions of halocarbons have mainly been prescribed from established emission climatologies, thus neglecting the interaction with the actual state of the atmosphere in the model. Here, we calculate halocarbon marine emissions for the first time online by coupling the submodel AIRSEA to the chemical climate model EMAC. Our method combines prescribed water concentrations and varying atmospheric concentrations derived from the model instead of using fixed emission climatologies. This method has a number of conceptual and practical advantages, as the modelled emissions can respond consistently to changes in temperature, wind speed, possible sea ice cover and atmospheric concentration in the model. Differences between the climatology-based and the new approach (2-18%) result from consideration of the actual, time-varying state of the atmosphere and the consideration of air-side transfer velocities. Extensive comparison to observations from aircraft, ships and ground stations reveal that interactively computing the air-sea flux from prescribed water concentrations leads to equally or more accurate atmospheric concentrations in the model compared to using constant emission climatologies. The effect of considering the actual state of the atmosphere is largest for gases with concentrations close to equilibrium in the surface ocean, such as CH2Br2. Halocarbons with comparably long atmospheric lifetimes, e.g. CH2Br2, are reflected more accurately in EMAC when compared to time

  19. Modeling the Relationship between High School Students' Chemistry Self-Efficacy and Metacognitive Awareness

    ERIC Educational Resources Information Center

    Kirbulut, Zubeyde Demet

    2014-01-01

    In this study, the relationship between students' chemistry self-efficacy beliefs and metacognitive awareness was investigated utilizing a path model. There were 268 chemistry high school students (59% 10th grade and 41% 11th grade) participated in the study. The students took two-hour chemistry course in the 9th and 10th grade and three-hour…

  20. Whose Science Is It Anyway? Models of Science According to Chemistry Students, Faculty, and Teachers

    ERIC Educational Resources Information Center

    Kennedy, Laura M.; Yezierski, Ellen J.; Herrington, Deborah G.

    2008-01-01

    This study describes data collected from undergraduate chemistry majors, high school chemistry teachers, and chemistry faculty in an effort to better understand how models and conceptions of scientific inquiry might change through time and experience as the teachers' views move toward those more universally held by practicing scientists. (Contains…

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

    NASA Astrophysics Data System (ADS)

    Roldin, P.; Swietlicki, E.; Schurgers, G.; Arneth, A.; Lehtinen, K. E. J.; Boy, M.; Kulmala, M.

    2010-08-01

    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 between 1.5 and 2500 nm

  2. Modeling aerosol growth by aqueous chemistry in nonprecipitating stratiform cloud

    SciTech Connect

    Ovchinnikov, Mikhail; Easter, Richard C.

    2010-07-29

    A new microphysics module based on a two-dimensional (2D) joint size distribution function representing both interstitial and cloud particles is developed and applied to studying aerosol processing in non-precipitating stratocumulus clouds. The module is implemented in a three-dimensional dynamical framework of a large-eddy simulation (LES) model and in a trajectory ensemble model (TEM). Both models are used to study the modification of sulfate aerosol by the activation - aqueous chemistry - resuspension cycle in shallow marine stratocumulus clouds. The effect of particle mixing and different size-distribution representations on modeled aerosol processing are studied in a comparison of the LES and TEM simulations with the identical microphysics treatment exposes and a comparison of TEM simulations with a 2D fixed and moving bin microphysics. Particle mixing which is represented in LES and neglected in the TEM leads to the mean relative per particle dry mass change in the TEM simulations being about 30% lower than in analogous subsample of LES domain. Particles in the final LES spectrum are mixed in from different “parcels”, some of which have experienced longer in-cloud residence times than the TEM parcels, all of which originated in the subcloud layer, have. The mean relative per particle dry mass change differs by 14% between TEM simulations with fixed and moving bin microphysics. Finally, the TEM model with the moving bin microphysics is used to evaluate assumptions about liquid water mass partitioning among activated cloud condensation nuclei (CCN) of different dry sizes. These assumptions are used in large-scale models to map the bulk aqueous chemistry sulfate production, which is largely proportional to the liquid water mass, to the changes in aerosol size distribution. It is shown that the commonly used assumptions that the droplet mass is independent of CCN size or that the droplet mass is proportional to the CCN size to the third power do not perform

  3. Chemistry resolved kinetic flow modeling of TATB based explosives

    NASA Astrophysics Data System (ADS)

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

    2012-03-01

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

  4. AIR INGRESS ANALYSIS: COMPUTATIONAL FLUID DYNAMIC MODELS

    SciTech Connect

    Chang H. Oh; Eung S. Kim; Richard Schultz; Hans Gougar; David Petti; Hyung S. Kang

    2010-08-01

    The Idaho National Laboratory (INL), under the auspices of the U.S. Department of Energy, is performing research and development that focuses on key phenomena important during potential scenarios that may occur in very high temperature reactors (VHTRs). Phenomena Identification and Ranking Studies to date have ranked an air ingress event, following on the heels of a VHTR depressurization, as important with regard to core safety. Consequently, the development of advanced air ingress-related models and verification and validation data are a very high priority. Following a loss of coolant and system depressurization incident, air will enter the core of the High Temperature Gas Cooled Reactor through the break, possibly causing oxidation of the in-the core and reflector graphite structure. Simple core and plant models indicate that, under certain circumstances, the oxidation may proceed at an elevated rate with additional heat generated from the oxidation reaction itself. Under postulated conditions of fluid flow and temperature, excessive degradation of the lower plenum graphite can lead to a loss of structural support. Excessive oxidation of core graphite can also lead to the release of fission products into the confinement, which could be detrimental to a reactor safety. Computational fluid dynamic model developed in this study will improve our understanding of this phenomenon. This paper presents two-dimensional and three-dimensional CFD results for the quantitative assessment of the air ingress phenomena. A portion of results of the density-driven stratified flow in the inlet pipe will be compared with results of the experimental results.

  5. A tabulated chemistry approach for numerical modeling of diesel spray evaporation in a 'stabilized cool flame' environment

    SciTech Connect

    Kolaitis, D.I.; Founti, M.A.

    2006-04-15

    Droplet evaporation in a 'stabilized cool flame' environment leads to a homogeneous, heated air-fuel vapor mixture that can be subsequently either burnt or utilized in fuel-reforming applications for fuel cell systems. The paper investigates the locally occurring physico-chemical phenomena in an atmospheric pressure, diesel spray, stabilized cool flame reactor, utilizing a tabulated chemistry approach in conjunction with a two-phase, Eulerian-Lagrangian computational fluid dynamics code. Actual diesel oil physical properties are used to model spray evaporation in the two-phase simulations, whereas the corresponding chemistry is represented by n-heptane. A lookup table is constructed by performing a plethora of perfectly stirred reactor simulations, utilizing a semidetailed n-heptane oxidation chemical kinetics mechanism. The overall exothermicity of the preignition n-heptane oxidation chemistry and the fuel consumption rates are examined as a function of selected independent parameters, namely temperature, fuel concentration, and residence time; their influence on cool flame reactivity is thoroughly studied. It is shown that the tabulated chemistry approach allows accurate investigation of the chemical phenomena with low computational cost. The two-phase flow inside the stabilized cool flame reactor is simulated, utilizing the developed lookup table. Predictions are presented for a variety of test cases and are compared to available experimental data, with satisfactory agreement. Model validation tests indicate that prediction quality improves with increasing values of air temperature at the reactor's inlet. (author)

  6. High-resolution modelling of health impacts from air pollution using the integrated model system EVA

    NASA Astrophysics Data System (ADS)

    Brandt, Jørgen; Andersen, Mikael S.; Bønløkke, Jakob; Christensen, Jesper H.; Geels, Camilla; Hansen, Kaj M.; Jensen, Steen S.; Ketzel, Matthias; Plejdrup, Marlene S.; Sigsgaard, Torben; Silver, Jeremy D.

    2014-05-01

    A high-resolution assessment of health impacts from air pollution and related external cost has been conducted for Denmark using the integrated EVA model system. The EVA system has been further developed by implementing an air quality model with a 1 km x 1 km resolution covering the whole of Denmark. New developments of the integrated model system will be presented as well as results for health impacts and related external costs over several decades. Furthermore, the sensitivity of health impacts to model resolution will be studied. We have developed an integrated model system EVA (Economic Valuation of Air pollution), based on the impact-pathway chain, to assess the health impacts and health-related economic externalities of air pollution resulting from specific emission sources or sectors. The system is used to support policymaking with respect to emission control. In Brandt et al. (2013a; 2013b), the EVA system was used to assess the impacts in Europe and Denmark from the past, present and future total air pollution levels as well as the contribution from the major anthropogenic emission sectors. The EVA system was applied using the hemispheric chemistry-transport model, the Danish Eulerian Hemispheric Model (DEHM), with nesting capability for higher resolution over Europe (50 km x 50 km) and Northern Europe (16.7 km x 16.7 km). In this study an Urban Background Model (UBM) has been further developed to cover the whole of Denmark with a 1 km x 1 km resolution and the model has been implemented as a part of the integrated model system, EVA. The EVA system is based on the impact-pathway methodology. The site-specific emissions will result (via atmospheric transport and chemistry) in a concentration distribution, which together with detailed population data, are used to estimate the population-level exposure. Using exposure-response functions and economic valuations, the exposure is transformed into impacts on human health and related external costs. In this study

  7. The evolution of the boundary layer and its effect on air chemistry in the Phoenix area.

    SciTech Connect

    Fast, J. D.; Doran, J. C.; Shaw, W. J.; Coulter, R. L.; Martin, T. J.; Environmental Research; PNNL

    2000-09-27

    During a 4-week period in May and June of 1998, meteorological and chemical measurements were made as part of a field campaign carried out in the Phoenix area. Data from the field campaign provide the first detailed measurements of the properties of the convective boundary layer in this area and of the effects of these properties on ozone levels. The meteorological and chemical measurements have been combined with results from a set of meteorological, particle, and chemistry models to study ozone production, transport, and mixing in the vicinity of Phoenix. Good agreement between the simulations and observations was obtained, and the results have been used to illustrate several important factors affecting ozone patterns in the region. Heating of the higher terrain north and east of Phoenix regularly produced thermally driven circulations from the south and southwest through most of the boundary layer during the afternoon, carrying the urban ozone plume to the northeast. The combination of deep mixed layers and moderate winds aloft provided good ventilation of the Phoenix area on most days so that multiday buildups of locally produced ozone did not appear to contribute significantly to ozone levels during the study period. Sensitivity simulations determined that 20 to 40% of the afternoon surface ozone mixing ratios (corresponding to 15 to 35 ppb) were due to vertical mixing processes that entrained reservoirs of ozone into the growing convective boundary layer. The model results also indicated that ozone production in the region is volatile organic compound limited.

  8. OPTIMIZING MODEL PERFORMANCE: VARIABLE SIZE RESOLUTION IN CLOUD CHEMISTRY MODELING. (R826371C005)

    EPA Science Inventory

    Under many conditions size-resolved aqueous-phase chemistry models predict higher sulfate production rates than comparable bulk aqueous-phase models. However, there are special circumstances under which bulk and size-resolved models offer similar predictions. These special con...

  9. Simulating the Redistribution of Formaldehyde in Deep Convection Using the Weather Research Forecast Model Coupled With Aqueous Chemistry

    NASA Astrophysics Data System (ADS)

    Barth, M. C.; Kim, S.; Skamarock, W. C.

    2004-12-01

    Processing of chemical species by deep convection affects climate, air quality, and acid deposition. The transport of species to the upper troposphere (UT) is an important way of venting the planetary boundary layer and for contributing to the production of ozone in the UT. Wet deposition of dissolved species is the primary pathway for removing pollutants from the atmosphere, yet this process also contributes to acid rain. Cloud chemistry, the combination of aqueous-phase chemistry and the modification of gas-phase chemistry due to the separation of reactants when cloud drops are present, and cloud microphysics can play an important role in determining the fate of species that participate in ozone chemistry. The fate of formaldehyde (CH2O) is a combination of transport to the upper troposphere where CH2O contributes to ozone formation and of cloud scavenging with subsequent rain out or chemical reaction. By coupling a simple chemical reaction mechanism with the Weather and Research Forecast (WRF) model to simulate the 10 July 1996 STERAO storm which was observed in northeastern Colorado, we examine the relative importance of different chemical and physical cloud processes on formaldehyde concentrations. The specific processes studied include aqueous chemistry and retention of CH2O in frozen hydrometeors. The sensitivity of the modeled processes to the microphysics parameterization will be discussed.

  10. Numerical study of supersonic combustion using a finite rate chemistry model

    NASA Technical Reports Server (NTRS)

    Chitsomboon, T.; Tiwari, S. N.; Kumar, A.; Drummond, J. P.

    1986-01-01

    The governing equations of two-dimensional chemically reacting flows are presented together with a global two-step chemistry model for H2-air combustion. The explicit unsplit MacCormack finite difference algorithm is used to advance the discrete system of the governing equations in time until convergence is attained. The source terms in the species equations are evaluated implicitly to alleviate stiffness associated with fast reactions. With implicit source terms, the species equations give rise to a block-diagonal system which can be solved very efficiently on vector-processing computers. A supersonic reacting flow in an inlet-combustor configuration is calculated for the case where H2 is injected into the flow from the side walls and the strut. Results of the calculation are compared against the results obtained by using a complete reaction model.

  11. Nonequilibrium chemistry in confined environments: a lattice Brusselator model.

    PubMed

    Bullara, D; De Decker, Y; Lefever, R

    2013-06-01

    In this work, we study the effect of molecular crowding on a typical example of a chemical oscillator: the Brusselator model. We adopt to this end a nonequilibrium thermodynamic description, in which the size of particles is introduced via a lattice gas model. The impenetrability and finite volume of the species are shown to affect both the reaction rates and the diffusion terms in the evolution equations for the concentrations. The corrected scheme shows a more complex dynamical behavior than its ideal counterpart, including bistability and excitability. These results help to shed light on recent experimental and computational studies in biochemistry and surface chemistry, in which it was shown that confined environments may greatly affect chemical dynamics. PMID:23848764

  12. Nonequilibrium chemistry in confined environments: A lattice Brusselator model

    NASA Astrophysics Data System (ADS)

    Bullara, D.; De Decker, Y.; Lefever, R.

    2013-06-01

    In this work, we study the effect of molecular crowding on a typical example of a chemical oscillator: the Brusselator model. We adopt to this end a nonequilibrium thermodynamic description, in which the size of particles is introduced via a lattice gas model. The impenetrability and finite volume of the species are shown to affect both the reaction rates and the diffusion terms in the evolution equations for the concentrations. The corrected scheme shows a more complex dynamical behavior than its ideal counterpart, including bistability and excitability. These results help to shed light on recent experimental and computational studies in biochemistry and surface chemistry, in which it was shown that confined environments may greatly affect chemical dynamics.

  13. Characterizing the Amount and Chemistry of Biogenic SOA Formation from Pine Forest Air Using a Flow Reactor

    NASA Astrophysics Data System (ADS)

    Palm, B. B.; Ortega, A. M.; Campuzano Jost, P.; Day, D. A.; Fry, J.; Zarzana, K. J.; Draper, D. C.; Brown, S. S.; Kaser, L.; Karl, T.; Jud, W.; Hansel, A.; Hodzic, A.; Dube, W. P.; Wagner, N. L.; Brune, W. H.; Jimenez, J. L.

    2013-12-01

    The amount and chemistry of biogenic secondary organic aerosol (SOA) formation was characterized as a function of oxidant exposure using a Potential Aerosol Mass (PAM) oxidative flow reactor, sampling air in a terpene- and MBO-dominated pine forest during the 2011 BEACHON-RoMBAS field campaign at the U.S. Forest Service Manitou Forest Experimental Observatory in the Colorado Rocky Mountains. In the reactor, a chosen oxidant (OH, O3, or NO3) was generated and stepped over a range of values up to 10,000 times ambient levels, accelerating the gas-phase and heterogeneous oxidative aging of volatile organic compounds (VOCs), inorganic gases, and preexisting aerosol. The resulting SOA formation was measured using an Aerodyne HR-ToF-AMS, a TSI SMPS and a PTR-TOF-MS. Oxidative processing in the flow reactor was equivalent to a few hours up to ~20 days of atmospheric aging during the ~4-min reactor residence time. During BEACHON-RoMBAS, OH oxidation led to a net production of up to several μg/m3 of SOA at intermediate exposures (1-10 equivalent days) but resulted in net loss of OA mass (up to ~30%) at higher OH exposures (10-20 equivalent days), demonstrating the competing effects of functionalization/condensation vs. fragmentation/evaporation reactions as OH exposure increased. O3 and NO3 oxidation led to smaller (up to 0.5 μg/m3) SOA production, and loss of SOA mass due to fragmentation reactions was not observed. OH oxidation resulted in f44 vs. f43 and Van Krevelen diagram (H:C vs. O:C) slopes similar to ambient oxidation, suggesting the flow reactor oxidation pathways are similar to those in ambient air. Organic nitrate SOA production was observed from NO3 radical oxidation only. New particle formation was observed from OH oxidation, but not O3 or NO3 oxidation under our experimental conditions. An enhancement of SOA production under the influence of anthropogenic pollution (Denver) was also observed. High-resolution AMS measurements showed that the O:C and H

  14. Model for acid-base chemistry in nanoparticle growth (MABNAG)

    NASA Astrophysics Data System (ADS)

    Yli-Juuti, T.; Barsanti, K.; Hildebrandt Ruiz, L.; Kieloaho, A.-J.; Makkonen, U.; Petäjä, T.; Ruuskanen, T.; Kulmala, M.; Riipinen, I.

    2013-12-01

    Climatic effects of newly-formed atmospheric secondary aerosol particles are to a large extent determined by their condensational growth rates. However, all the vapours condensing on atmospheric nanoparticles and growing them to climatically relevant sizes are not identified yet and the effects of particle phase processes on particle growth rates are poorly known. Besides sulfuric acid, organic compounds are known to contribute significantly to atmospheric nanoparticle growth. In this study a particle growth model MABNAG (Model for Acid-Base chemistry in NAnoparticle Growth) was developed to study the effect of salt formation on nanoparticle growth, which has been proposed as a potential mechanism lowering the equilibrium vapour pressures of organic compounds through dissociation in the particle phase and thus preventing their evaporation. MABNAG is a model for monodisperse aqueous particles and it couples dynamics of condensation to particle phase chemistry. Non-zero equilibrium vapour pressures, with both size and composition dependence, are considered for condensation. The model was applied for atmospherically relevant systems with sulfuric acid, one organic acid, ammonia, one amine and water in the gas phase allowed to condense on 3-20 nm particles. The effect of dissociation of the organic acid was found to be small under ambient conditions typical for a boreal forest site, but considerable for base-rich environments (gas phase concentrations of about 1010 cm-3 for the sum of the bases). The contribution of the bases to particle mass decreased as particle size increased, except at very high gas phase concentrations of the bases. The relative importance of amine versus ammonia did not change significantly as a function of particle size. While our results give a reasonable first estimate on the maximum contribution of salt formation to nanoparticle growth, further studies on, e.g. the thermodynamic properties of the atmospheric organics, concentrations of low

  15. Model for acid-base chemistry in nanoparticle growth (MABNAG)

    NASA Astrophysics Data System (ADS)

    Yli-Juuti, T.; Barsanti, K.; Hildebrandt Ruiz, L.; Kieloaho, A.-J.; Makkonen, U.; Petäjä, T.; Ruuskanen, T.; Kulmala, M.; Riipinen, I.

    2013-03-01

    Climatic effects of newly-formed atmospheric secondary aerosol particles are to a large extent determined by their condensational growth rates. However, all the vapors condensing on atmospheric nanoparticles and growing them to climatically relevant sizes are not identified yet and the effects of particle phase processes on particle growth rates are poorly known. Besides sulfuric acid, organic compounds are known to contribute significantly to atmospheric nanoparticle growth. In this study a particle growth model MABNAG (Model for Acid-Base chemistry in NAnoparticle Growth) was developed to study the effect of salt formation on nanoparticle growth, which has been proposed as a potential mechanism lowering the equilibrium vapor pressures of organic compounds through dissociation in the particle phase and thus preventing their evaporation. MABNAG is a model for monodisperse aqueous particles and it couples dynamics of condensation to particle phase chemistry. Non-zero equilibrium vapor pressures, with both size and composition dependence, are considered for condensation. The model was applied for atmospherically relevant systems with sulfuric acid, one organic acid, ammonia, one amine and water in the gas phase allowed to condense on 3-20 nm particles. The effect of dissociation of the organic acid was found to be small under ambient conditions typical for a boreal forest site, but considerable for base-rich environments (gas phase concentrations of about 1010 cm-3 for the sum of the bases). The contribution of the bases to particle mass decreased as particle size increased, except at very high gas phase concentrations of the bases. The relative importance of amine versus ammonia did not change significantly as a function of particle size. While our results give a reasonable first estimate on the maximum contribution of salt formation to nanoparticle growth, further studies on, e.g. the thermodynamic properties of the atmospheric organics, concentrations of low

  16. QUANTIFYING SUBGRID POLLUTANT VARIABILITY IN EULERIAN AIR QUALITY MODELS

    EPA Science Inventory

    In order to properly assess human risk due to exposure to hazardous air pollutants or air toxics, detailed information is needed on the location and magnitude of ambient air toxic concentrations. Regional scale Eulerian air quality models are typically limited to relatively coar...

  17. Air Pollution Data for Model Evaluation and Application

    EPA Science Inventory

    One objective of designing an air pollution monitoring network is to obtain data for evaluating air quality models that are used in the air quality management process and scientific discovery.1.2 A common use is to relate emissions to air quality, including assessing ...

  18. Downward transport of ozone rich air and implications for atmospheric chemistry in the Amazon rainforest

    NASA Astrophysics Data System (ADS)

    Gerken, Tobias; Wei, Dandan; Chase, Randy J.; Fuentes, Jose D.; Schumacher, Courtney; Machado, Luiz A. T.; Andreoli, Rita V.; Chamecki, Marcelo; Ferreira de Souza, Rodrigo A.; Freire, Livia S.; Jardine, Angela B.; Manzi, Antonio O.; Nascimento dos Santos, Rosa M.; von Randow, Celso; dos Santos Costa, Patrícia; Stoy, Paul C.; Tóta, Julio; Trowbridge, Amy M.

    2016-01-01

    From April 2014 to January 2015, ozone (O3) dynamics were investigated as part of GoAmazon 2014/5 project in the central Amazon rainforest of Brazil. Just above the forest canopy, maximum hourly O3 mixing ratios averaged 20 ppbv (parts per billion on a volume basis) during the June-September dry months and 15 ppbv during the wet months. Ozone levels occasionally exceeded 75 ppbv in response to influences from biomass burning and regional air pollution. Individual convective storms transported O3-rich air parcels from the mid-troposphere to the surface and abruptly enhanced the regional atmospheric boundary layer by as much as 25 ppbv. In contrast to the individual storms, days with multiple convective systems produced successive, cumulative ground-level O3 increases. The magnitude of O3 enhancements depended on the vertical distribution of O3 within storm downdrafts and origin of downdrafts in the troposphere. Ozone mixing ratios remained enhanced for > 2 h following the passage of storms, which enhanced chemical processing of rainforest-emitted isoprene and monoterpenes. Reactions of isoprene and monoterpenes with O3 are modeled to generate maximum hydroxyl radical formation rates of 6 × 106 radicals cm-3s-1. Therefore, one key conclusion of the present study is that downdrafts of convective storms are estimated to transport enough O3 to the surface to initiate a series of reactions that reduce the lifetimes of rainforest-emitted hydrocarbons.

  19. A chemistry-climate model study of past changes in the Brewer-Dobson circulation

    NASA Astrophysics Data System (ADS)

    Oberländer-Hayn, Sophie; Meul, Stefanie; Langematz, Ulrike; Abalichin, Janna; Haenel, Florian

    2015-07-01

    Model simulations indicate an acceleration of the Brewer-Dobson circulation (BDC) in the past with a direct impact on the exchange of air masses between the troposphere and the stratosphere. However, most observational data sets do not confirm the model results. Bönisch et al. (2011) and Ray et al. (2010) indicate a strengthening of the BDC in its shallow branch and a weakening in its deep branch. In contrast, balloon-borne measurements and Michelson Interferometer for Passive Atmospheric Sounding satellite observations show no significant acceleration of the BDC at Northern Hemisphere (NH) midlatitudes. In our study, the change of the BDC in the recent past is analyzed from simulations with the chemistry-climate model ECHAM/MESSy Atmospheric Chemistry. As the sign of change considerably depends on the underlying forcings, namely, changes in concentrations of greenhouse gases (GHGs) and ozone-depleting substances (ODSs), as well as their interactions, we separate their contributions by using sensitivity simulations. The changes in tropical upward mass flux indicate a strengthening of the BDC between 1960 and 2000 in NH winter season in the lower and a weakening in the upper stratosphere with a change in sign at 10 hPa. While the lower stratospheric increase of about 2%/decade is caused by equal contributions from rising GHGs and ODSs, rising ODS concentrations counteract the GHG effect in the middle and upper stratosphere with a total decrease of about 0.5%/decade. Changes in mean age of air show a decrease of about 0.13 yr/decade in the lower and middle stratosphere and a slight increase in the Arctic upper stratosphere and lower mesosphere, which is induced by interactions between the forcings.

  20. Evaluation of Transport in the Lower Tropical Stratosphere in a Global Chemistry and Transport Model

    NASA Technical Reports Server (NTRS)

    Douglass, Anne R.; Schoeberl, Mark R.; Rood, Richard B.; Pawson, Steven

    2002-01-01

    A general circulation model (GCM) relies on various physical parameterizations and provides a solution to the atmospheric equations of motion. A data assimilation system (DAS) combines information from observations with a GCM forecast and produces analyzed meteorological fields that represent the observed atmospheric state. An off-line chemistry and transport model (CTM) can use winds and temperatures from a either a GCM or a DAS. The latter application is in common usage for interpretation of observations from various platforms under the assumption that the DAS transport represents the actual atmospheric transport. Here we compare the transport produced by a DAS with that produced by the particular GCM that is combined with observations to produce the analyzed fields. We focus on transport in the tropics and middle latitudes by comparing the age-of-air inferred from observations of SF6 and CO2 with the age-of-air calculated using GCM fields and DAS fields. We also compare observations of ozone, total reactive nitrogen, and methane with results from the two simulations. These comparisons show that DAS fields produce rapid upward tropical transport and excessive mixing between the tropics and middle latitudes. The unrealistic transport produced by the DAS fields may be due to implicit forcing that is required by the assimilation process when there is bias between the GCM forecast and observations that are combined to produce the analyzed fields. For example, the GCM does not produce a quasi-biennial oscillation (QBO). The QBO is present in the analyzed fields because it is present in the observations, and systematic implicit forcing is required by the DAS. Any systematic bias between observations and the GCM forecast used to produce the DAS analysis is likely to corrupt the transport produced by the analyzed fields. Evaluation of transport in the lower tropical stratosphere in a global chemistry and transport model.

  1. Atmospheric Modelling for Air Quality Study over the complex Himalayas

    NASA Astrophysics Data System (ADS)

    Surapipith, Vanisa; Panday, Arnico; Mukherji, Aditi; Banmali Pradhan, Bidya; Blumer, Sandro

    2014-05-01

    An Atmospheric Modelling System has been set up at International Centre for Integrated Mountain Development (ICIMOD) for the assessment of Air Quality across the Himalaya mountain ranges. The Weather Research and Forecasting (WRF) model version 3.5 has been implemented over the regional domain, stretching across 4995 x 4455 km2 centred at Ichhyakamana , the ICIMOD newly setting-up mountain-peak station (1860 m) in central Nepal, and covering terrains from sea-level to the Everest (8848 m). Simulation is carried out for the winter time period, i.e. December 2012 to February 2013, when there was an intensive field campaign SusKat, where at least 7 super stations were collecting meteorology and chemical parameters on various sites. The very complex terrain requires a high horizontal resolution (1 × 1 km2), which is achieved by nesting the domain of interest, e.g. Kathmandu Valley, into 3 coarser ones (27, 9, 3 km resolution). Model validation is performed against the field data as well as satellite data, and the challenge of capturing the necessary atmospheric processes is discussed, before moving forward with the fully coupled chemistry module (WRF-Chem), having local and regional emission databases as input. The effort aims at finding a better understanding of the atmospheric processes and air quality impact on the mountain population, as well as the impact of the long-range transport, particularly of Black Carbon aerosol deposition, to the radiative budget over the Himalayan glaciers. The higher rate of snowcap melting, and shrinkage of permafrost as noticed by glaciologists is a concern. Better prediction will supply crucial information to form the proper mitigation and adaptation strategies for saving people lives across the Himalayas in the changing climate.

  2. Modeling hot spring chemistries with applications to martian silica formation

    NASA Astrophysics Data System (ADS)

    Marion, G. M.; Catling, D. C.; Crowley, J. K.; Kargel, J. S.

    2011-04-01

    Many recent studies have implicated hydrothermal systems as the origin of martian minerals across a wide range of martian sites. Particular support for hydrothermal systems include silica (SiO 2) deposits, in some cases >90% silica, in the Gusev Crater region, especially in the Columbia Hills and at Home Plate. We have developed a model called CHEMCHAU that can be used up to 100 °C to simulate hot springs associated with hydrothermal systems. The model was partially derived from FREZCHEM, which is a colder temperature model parameterized for broad ranges of temperature (<-70 to 25 °C), pressure (1-1000 bars), and chemical composition. We demonstrate the validity of Pitzer parameters, volumetric parameters, and equilibrium constants in the CHEMCHAU model for the Na-K-Mg-Ca-H-Cl-ClO 4-SO 4-OH-HCO 3-CO 3-CO 2-O 2-CH 4-Si-H 2O system up to 100 °C and apply the model to hot springs and silica deposits. A theoretical simulation of silica and calcite equilibrium shows how calcite is least soluble with high pH and high temperatures, while silica behaves oppositely. Such influences imply that differences in temperature and pH on Mars could lead to very distinct mineral assemblages. Using measured solution chemistries of Yellowstone hot springs and Icelandic hot springs, we simulate salts formed during the evaporation of two low pH cases (high and low temperatures) and a high temperature, alkaline (high pH) sodic water. Simulation of an acid-sulfate case leads to precipitation of Fe and Al minerals along with silica. Consistency with martian mineral assemblages suggests that hot, acidic sulfate solutions are plausibility progenitors of minerals in the past on Mars. In the alkaline pH (8.45) simulation, formation of silica at high temperatures (355 K) led to precipitation of anhydrous minerals (CaSO 4, Na 2SO 4) that was also the case for the high temperature (353 K) low pH case where anhydrous minerals (NaCl, CaSO 4) also precipitated. Thus we predict that secondary

  3. Modeling hot spring chemistries with applications to martian silica formation

    USGS Publications Warehouse

    Marion, G.M.; Catling, D.C.; Crowley, J.K.; Kargel, J.S.

    2011-01-01

    Many recent studies have implicated hydrothermal systems as the origin of martian minerals across a wide range of martian sites. Particular support for hydrothermal systems include silica (SiO2) deposits, in some cases >90% silica, in the Gusev Crater region, especially in the Columbia Hills and at Home Plate. We have developed a model called CHEMCHAU that can be used up to 100??C to simulate hot springs associated with hydrothermal systems. The model was partially derived from FREZCHEM, which is a colder temperature model parameterized for broad ranges of temperature (<-70 to 25??C), pressure (1-1000 bars), and chemical composition. We demonstrate the validity of Pitzer parameters, volumetric parameters, and equilibrium constants in the CHEMCHAU model for the Na-K-Mg-Ca-H-Cl-ClO4-SO4-OH-HCO3-CO3-CO2-O2-CH4-Si-H2O system up to 100??C and apply the model to hot springs and silica deposits.A theoretical simulation of silica and calcite equilibrium shows how calcite is least soluble with high pH and high temperatures, while silica behaves oppositely. Such influences imply that differences in temperature and pH on Mars could lead to very distinct mineral assemblages. Using measured solution chemistries of Yellowstone hot springs and Icelandic hot springs, we simulate salts formed during the evaporation of two low pH cases (high and low temperatures) and a high temperature, alkaline (high pH) sodic water. Simulation of an acid-sulfate case leads to precipitation of Fe and Al minerals along with silica. Consistency with martian mineral assemblages suggests that hot, acidic sulfate solutions are plausibility progenitors of minerals in the past on Mars. In the alkaline pH (8.45) simulation, formation of silica at high temperatures (355K) led to precipitation of anhydrous minerals (CaSO4, Na2SO4) that was also the case for the high temperature (353K) low pH case where anhydrous minerals (NaCl, CaSO4) also precipitated. Thus we predict that secondary minerals associated with

  4. Probing flame chemistry with MBMS, theory, and modeling

    SciTech Connect

    Westmoreland, P.R.

    1993-12-01

    The objective is to establish kinetics of combustion and molecular-weight growth in C{sub 3} hydrocarbon flames as part of an ongoing study of flame chemistry. Specific reactions being studied are (1) the growth reactions of C{sub 3}H{sub 5} and C{sub 3}H{sub 3} with themselves and with unsaturated hydrocarbons and (2) the oxidation reactions of O and OH with C{sub 3}`s. This approach combines molecular-beam mass spectrometry (MBMS) experiments on low-pressure flat flames; theoretical predictions of rate constants by thermochemical kinetics, Bimolecular Quantum-RRK, RRKM, and master-equation theory; and whole-flame modeling using full mechanisms of elementary reactions.

  5. Numerical modeling of cloud chemistry effects on isocyanic acid (HNCO)

    NASA Astrophysics Data System (ADS)

    Barth, M. C.; Cochran, A. K.; Fiddler, M. N.; Roberts, J. M.; Bililign, S.

    2013-08-01

    acid (HNCO), a product of some combustion processes, can potentially have negative human health effects. While gas phase HNCO loss processes are slow, HNCO loss in the aqueous phase is much faster. The fate of HNCO is studied for different cloud chemistry conditions using a zero-dimensional chemical box model. Exposure to clouds reduces HNCO concentrations substantially under typical cumulus cloud conditions, resulting in the chemical lifetime of HNCO dropping to ~2 h compared to clear-sky conditions of several years. The effect of clouds on HNCO is strongly dependent on the pH and temperature, with more HNCO hydrolyzed at lower pH (more acidic drops) and higher temperatures. Thus, HNCO is most efficiently removed by fog or low-level stratus clouds and least efficiently removed under middle to upper troposphere conditions where cumulonimbus and pyrocumulus clouds reside. Deliquesced aerosols may be highly efficient at reducing HNCO concentrations.

  6. Hybrid method for numerical modelling of LWR coolant chemistry

    NASA Astrophysics Data System (ADS)

    Swiatla-Wojcik, Dorota

    2016-10-01

    A comprehensive approach is proposed to model radiation chemistry of the cooling water under exposure to neutron and gamma radiation at 300 °C. It covers diffusion-kinetic processes in radiation tracks and secondary reactions in the bulk coolant. Steady-state concentrations of the radiolytic products have been assessed based on the simulated time dependent concentration profiles. The principal reactions contributing to the formation of H2, O2 and H2O2 were indicated. Simulation was carried out depending on the amount of extra hydrogen dissolved in the coolant to reduce concentration of corrosive agents. High sensitivity to the rate of reaction H+H2O=OH+H2 is shown and discussed.

  7. Topotactic redox chemistry of NaFeAs in water and air and superconducting behavior with stoichiometry change.

    SciTech Connect

    Todorov, I.; Chung, D. Y.; Claus, H.; Malliakas, C. D.; Douvalis, A. P.; Bakas, T.; He, J.; Dravid, V. P.; Kanatzidis, M. G.; Materials Science Division; Northwestern Univ.; Univ. of Ioannina

    2010-07-13

    We report experimental evidence that shows superconductivity in NaFeAs occurs when it is Na deficient. The oxidation of NaFeAs progresses differently in water and in air. In water the material oxidizes slowly and slightly retaining the original anti-PbFCl structure. In air NaFeAs oxidizes topotactically quickly and extensively transforming to the ThCr{sub 2}Si{sub 2} structure type. Water acts as a mild oxidizing agent on the FeAs layer by extracting electrons and Na{sup +} cations from the structure, while oxidation in air is more extensive and leads to change in structure type from NaFeAs to NaFe{sub 2}As{sub 2}. The superconducting transition temperature moves dramatically during the oxidation process. Exposed to water for an extended time period NaFeAs shows a substantial increase in T{sub c} up to 25 K with contraction of unit cell volume. NaFe{sub 2}As{sub 2}, the air oxidized product, shows T{sub c} of 12 K. We report detailed characterization of the redox chemistry and transformation of NaFeAs in water and air using single crystal and powder X-ray diffraction, magnetization studies, transmission electron microscopy, Moessbauer spectroscopy, pOH and elemental analysis.

  8. Nonequilibrium radiation and chemistry models for aerocapture vehicle flowfields

    NASA Technical Reports Server (NTRS)

    Carlson, Leland A.

    1994-01-01

    The primary accomplishments of the project were as follows: (1) From an overall standpoint, the primary accomplishment of this research was the development of a complete gasdynamic-radiatively coupled nonequilibrium viscous shock layer solution method for axisymmetric blunt bodies. This method can be used for rapid engineering modeling of nonequilibrium re-entry flowfields over a wide range of conditions. (2) Another significant accomplishment was the development of an air radiation model that included local thermodynamic nonequilibrium (LTNE) phenomena. (3) As part of this research, three electron-electronic energy models were developed. The first was a quasi-equilibrium electron (QEE) model which determined an effective free electron temperature and assumed that the electronic states were in equilibrium with the free electrons. The second was a quasi-equilibrium electron-electronic (QEEE) model which computed an effective electron-electronic temperature. The third model was a full electron-electronic (FEE) differential equation model which included convective, collisional, viscous, conductive, vibrational coupling, and chemical effects on electron-electronic energy. (4) Since vibration-dissociation coupling phenomena as well as vibrational thermal nonequilibrium phenomena are important in the nonequilibrium zone behind a shock front, a vibrational energy and vibration-dissociation coupling model was developed and included in the flowfield model. This model was a modified coupled vibrational dissociation vibrational (MCVDV) model and also included electron-vibrational coupling. (5) Another accomplishment of the project was the usage of the developed models to investigate radiative heating. (6) A multi-component diffusion model which properly models the multi-component nature of diffusion in complex gas mixtures such as air, was developed and incorporated into the blunt body model. (7) A model was developed to predict the magnitude and characteristics of the shock

  9. Advanced air revitalization system modeling and testing

    NASA Technical Reports Server (NTRS)

    Dall-Baumann, Liese; Jeng, Frank; Christian, Steve; Edeer, Marybeth; Lin, Chin

    1990-01-01

    To support manned lunar and Martian exploration, an extensive evaluation of air revitalization subsystems (ARS) is being conducted. The major operations under study include carbon dioxide removal and reduction; oxygen and nitrogen production, storage, and distribution; humidity and temperature control; and trace contaminant control. A comprehensive analysis program based on a generalized block flow model was developed to facilitate the evaluation of various processes and their interaction. ASPEN PLUS was used in modelling carbon dioxide removal and reduction. Several life support test stands were developed to test new and existing technologies for their potential applicability in space. The goal was to identify processes which use compact, lightweight equipment and maximize the recovery of oxygen and water. The carbon dioxide removal test stands include solid amine/vacuum desorption (SAVD), regenerative silver oxide chemisorption, and electrochemical carbon dioxide concentration (EDC). Membrane-based carbon dioxide removal and humidity control, catalytic reduction of carbon dioxide, and catalytic oxidation of trace contaminants were also investigated.

  10. Representing ozone extremes in European megacities: the importance of resolution in a global chemistry climate model

    NASA Astrophysics Data System (ADS)

    Stock, Z. S.; Russo, M. R.; Pyle, J. A.

    2014-04-01

    The continuing growth of the world's urban population has led to an increasing number of cities with more than 10 million inhabitants. The higher emissions of pollutants, coupled to higher population density, makes predictions of air quality in these megacities of particular importance from both a science and a policy perspective. Global climate models are typically run at coarse resolution to enable both the efficient running of long time integrations, and the ability to run multiple future climate scenarios. However, when considering surface ozone concentrations at the local scale, coarse resolution can lead to inaccuracies arising from the highly nonlinear ozone chemistry and the sensitivity of ozone to the distribution of its precursors on smaller scales. In this study, we use UM-UKCA, a global atmospheric chemistry model, coupled to the UK Met Office Unified Model, to investigate the impact of model resolution on tropospheric ozone, ranging from global to local scales. We focus on the model's ability to represent the probability of high ozone concentrations in the summer and low ozone concentrations, associated with polluted megacity environments, in the winter, and how this varies with horizontal resolution. We perform time-slice integrations with two model configurations at typical climate resolution (CR, ~150 km) and at a higher resolution (HR, ~40 km). The CR configuration leads to overestimation of ozone concentrations on both regional and local scales, while it gives broadly similar results to the HR configuration on the global scale. The HR configuration is found to produce a more realistic diurnal cycle of ozone concentrations and to give a better representation of the probability density function of ozone values in urban areas such as the megacities of London and Paris. We find the observed differences in model behaviour between CR and HR configurations to be largely caused by chemical differences during the winter and meteorological differences

  11. Representing ozone extremes in European megacities: the importance of resolution in a global chemistry climate model

    NASA Astrophysics Data System (ADS)

    Stock, Z. S.; Russo, M. R.; Pyle, J. A.

    2013-10-01

    The continuing growth of the world's urban population has led to an increasing number of cities with more than 10 million inhabitants. The higher emissions of pollutants, coupled to higher population density, makes predictions of air quality in these megacities of particular importance from both a science and a policy perspective. Global climate models are typically run at coarse resolution to enable both the efficient running of long time integrations, and the ability to run multiple future climate scenarios. However, when considering surface ozone concentrations at the local scale, coarse resolution can lead to inaccuracies arising from the highly non-linear ozone chemistry and the sensitivity of ozone to the distribution of its precursors on smaller scales. In this study, we use UM-UKCA, a global atmospheric chemistry model, coupled to the UK Met Office Unified Model, to investigate the impact of model resolution on tropospheric ozone, ranging from global to local scales. We focus on the model's ability to represent the probability of high ozone concentrations in the summer and low ozone concentrations, associated with polluted megacity environments, in the winter, and how this varies with horizontal resolution. We perform time-slice integrations with two model configurations at typical climate resolution (CR, ~150 km) and at a higher resolution (HR, ~40 km). The CR configuration leads to overestimation of ozone concentrations on both regional and local scales, while it gives broadly similar results to the HR configuration on the global scale. The HR configuration is found to produce a more realistic diurnal cycle of ozone concentrations and to give a better representation of the probability density function of ozone values in urban areas such as the megacities of London and Paris. We discuss the possible causes for the observed difference in model behaviour between CR and HR configurations and estimate the relative contribution of chemical and meteorological

  12. Evaluation of Convective Transport in the GEOS-5 Chemistry and Climate Model

    NASA Technical Reports Server (NTRS)

    Pickering, Kenneth E.; Ott, Lesley E.; Shi, Jainn J.; Tao. Wei-Kuo; Mari, Celine; Schlager, Hans

    2011-01-01

    The NASA Goddard Earth Observing System (GEOS-5) Chemistry and Climate Model (CCM) consists of a global atmospheric general circulation model and the combined stratospheric and tropospheric chemistry package from the NASA Global Modeling Initiative (GMI) chemical transport model. The subgrid process of convective tracer transport is represented through the Relaxed Arakawa-Schubert parameterization in the GEOS-5 CCM. However, substantial uncertainty for tracer transport is associated with this parameterization, as is the case with all global and regional models. We have designed a project to comprehensively evaluate this parameterization from the point of view of tracer transport, and determine the most appropriate improvements that can be made to the GEOS-5 convection algorithm, allowing improvement in our understanding of the role of convective processes in determining atmospheric composition. We first simulate tracer transport in individual observed convective events with a cloud-resolving model (WRF). Initial condition tracer profiles (CO, CO2, O3) are constructed from aircraft data collected in undisturbed air, and the simulations are evaluated using aircraft data taken in the convective anvils. A single-column (SCM) version of the GEOS-5 GCM with online tracers is then run for the same convective events. SCM output is evaluated based on averaged tracer fields from the cloud-resolving model. Sensitivity simulations with adjusted parameters will be run in the SCM to determine improvements in the representation of convective transport. The focus of the work to date is on tropical continental convective events from the African Monsoon Multidisciplinary Analyses (AMMA) field mission in August 2006 that were extensively sampled by multiple research aircraft.

  13. CONCENTRATIONS OF TOXIC AIR POLLUTANTS IN THE U.S. SIMULATED BY AN AIR QUALITY MODEL

    EPA Science Inventory

    As part of the US National Air Toxics Assessment, we have applied the Community Multiscale Air Quality Model, CMAQ, to study the concentrations of twenty gas-phase, toxic, hazardous air pollutants (HAPs) in the atmosphere over the continental United States. We modified the Carbo...

  14. Structure and chemistry of model catalysts in ultrahigh vacuum

    NASA Astrophysics Data System (ADS)

    Walker, Joshua D.

    The study of catalysis is a key area of focus not only in the industrial sector but also in the nature and biological systems. The market for catalysis is a multi-billion dollar industry. Many of the materials and products we use on a daily basis are formed through a catalytic process. The quest to understanding and improving catalytic mechanisms is ongoing. Many model catalysts use transition metals as a support for chemical reactions to take place due to their selectivity and activity. Palladium, gold, and copper metals are studied in this work and show the ability to be catalytically reactive. It is important to understand the characteristics and properties of these surfaces. A well-known example of catalysis is the conversion of carbon monoxide (CO), a very harmful gas to carbon dioxide (CO2) which is less harmful. This reaction is mainly seen in the automotive industry. This reaction is investigated in this work on a Au(111) single crystal, which is normally inert but becomes reactivity with the adsorption of oxygen on the surface. Temperature Programmed Desorption (TPD) is used to understand some of the chemistry and effects with and without the addition of H2O. The oxidation of CO is shown to be enhanced by the addition of water, but warrants further analysis too fully understand the different mechanisms and reaction pathways existing. The field of nano-electronics is rapidly growing as technology continues to challenge scientists to create innovative ideas. The trend to produce smaller electronic products is increasing as consumer demands persist. It has been shown previously that 1,4-phenlyene diisocyanobenzene (1,4-PDI) on Au(111) react to form one-dimensional oligomer chains comprising alternating gold and 1,4-PDI units on the Au(111) surface. A similar compound 1,3-phenlyene diisocyanobenzene (1,3-PDI) was studied in order to investigate whether the oligomerization found for 1,4-PDI is a general phenomenon and to ultimately explore the effect of

  15. Modeling Dissociation-Vibration Coupling with the Macroscopic Chemistry Method

    NASA Astrophysics Data System (ADS)

    Lilley, Charles R.; Macrossan, Michael N.

    2005-05-01

    We test the recently developed macroscopic approach to modeling chemistry in DSMC, by simulating the flow of rarefied dissociating nitrogen over a blunt cylinder. In this macroscopic method, chemical reactions are decoupled from the collision routine. Molecules are chosen to undergo dissociation at each time step, after the collisions are calculated. The required number of reaction events is calculated from macroscopic reaction rate expressions with macroscopic information taken from the time-averaged cell properties. One advantage of this method is that "state-of-the-art" macroscopic information about reaction rates can be used directly in DSMC in the same way as in continuum codes. Hybrid Navier-Stokes/DSMC codes can therefore easily use the same chemical models in both rarefied and continuum flow regions. Here we show that the macroscopic method can capture dissociation-vibration (DV) coupling, which is an important effect in vibrationally cold blunt body flows because it results in increased surface heat fluxes. We use the macroscopic method with Park's two-temperature rate model, often used in continuum studies, to capture DV coupling in DSMC. This produces a flowfield in reasonable agreement with that calculated using the conventional collision-based threshold line dissociation model.

  16. A new model for plasma transport and chemistry at Saturn

    NASA Technical Reports Server (NTRS)

    Richardson, John D.

    1992-01-01

    A model of plasma transport and chemistry is described which calculates the evolution of a plasma population in latitude and radial distance. This model is applied to the magnetosphere of Saturn, where it is used to fit the density profile of the heavy ions assuming both satellite and ring sources of plasma. Use of an extended source region is found to significantly alter the resulting plasma profile. Water ions cannot fit the observed density profile inside L = 6 even with a large ring source. Oxygen ions can fit the density profile throughout the region inside L = 12 given a suitable profile of neutral hydrogen; a suitable profile contains up to 5 H/cu cm outside L = 4 with the number increasing inside this. Preferred values of K are 1-3 x 10 exp -10 R(S)2/s, but any value K less than 10 exp -9 R(S)2/s can be accommodated. The temperature profile is shown to favor models invoking in situ plasma formation and loss as opposed to models where transport is important.

  17. Assessment of chemistry models for compressible reacting flows

    NASA Astrophysics Data System (ADS)

    Lapointe, Simon; Blanquart, Guillaume

    2014-11-01

    Recent technological advances in propulsion and power devices and renewed interest in the development of next generation supersonic and hypersonic vehicles have increased the need for detailed understanding of turbulence-combustion interactions in compressible reacting flows. In numerical simulations of such flows, accurate modeling of the fuel chemistry is a critical component of capturing the relevant physics. Various chemical models are currently being used in reacting flow simulations. However, the differences between these models and their impacts on the fluid dynamics in the context of compressible flows are not well understood. In the present work, a numerical code is developed to solve the fully coupled compressible conservation equations for reacting flows. The finite volume code is based on the theoretical and numerical framework developed by Oefelein (Prog. Aero. Sci. 42 (2006) 2-37) and employs an all-Mach-number formulation with dual time-stepping and preconditioning. The numerical approach is tested on turbulent premixed flames at high Karlovitz numbers. Different chemical models of varying complexity and computational cost are used and their effects are compared.

  18. Diagnostic tools for mixing models of stream water chemistry

    USGS Publications Warehouse

    Hooper, R.P.

    2003-01-01

    Mixing models provide a useful null hypothesis against which to evaluate processes controlling stream water chemical data. Because conservative mixing of end-members with constant concentration is a linear process, a number of simple mathematical and multivariate statistical methods can be applied to this problem. Although mixing models have been most typically used in the context of mixing soil and groundwater end-members, an extension of the mathematics of mixing models is presented that assesses the "fit" of a multivariate data set to a lower dimensional mixing subspace without the need for explicitly identified end-members. Diagnostic tools are developed to determine the approximate rank of the data set and to assess lack of fit of the data. This permits identification of processes that violate the assumptions of the mixing model and can suggest the dominant processes controlling stream water chemical variation. These same diagnostic tools can be used to assess the fit of the chemistry of one site into the mixing subspace of a different site, thereby permitting an assessment of the consistency of controlling end-members across sites. This technique is applied to a number of sites at the Panola Mountain Research Watershed located near Atlanta, Georgia.

  19. Estimating North American background ozone in U.S. surface air with two independent global models: Variability, uncertainties, and recommendations

    EPA Science Inventory

    Accurate estimates for North American background (NAB) ozone (O3) in surface air over the United States are needed for setting and implementing an attainable national O3 standard. These estimates rely on simulations with atmospheric chemistry-transport models that set North Amer...

  20. Development and application of the High resolution VOC Atmospheric Chemistry in Canopies (Hi-VACC) model

    NASA Astrophysics Data System (ADS)

    Kenny, W.; Bohrer, G.; Chatziefstratiou, E.

    2013-12-01

    We have been working to develop a new post-processing model - High resolution VOC Atmospheric Chemistry in Canopies (Hi-VACC) - which will be able to resolve the dispersion and chemistry of reacting chemical species given their emission rates from the vegetation and soil, driven by high resolution meteorological forcing and wind fields from various high resolution atmospheric regional and large-eddy simulations. Hi-VACC reads in fields of pressure, temperature, humidity, air density, short-wave radiation, wind (3-D u, v and w components) and sub-grid-scale turbulence that were simulated by a high resolution atmospheric model. This meteorological forcing data is provided as snapshots of 3-D fields. Presently, the advection-diffusion portion of the model is fully developed, and we have tested it using a number of RAMS-based Forest Large Eddy Simulation (RAFLES) runs. Here, we present results from utilizing Hi-VACC in a few different contexts where it performs smoke and particle dispersion well. These include simulations of smoke dispersion from a theoretical forest fire in a domain in The Pine Barrens in New Jersey, as well as simulations to test the effects of heat flux on a scalar plume dispersing over a vegetative windbreak in an agricultural setting. Additional, we show initial results from testing the coupled chemistry component of Hi-VACC. One of the primary benefits of Hi-VACC is that users of other models can utilize this tool with only minimal work on their part -- processing their output fields into the appropriate HI-VACC input format. We have developed our model such that for whatever atmospheric model is being used with it, a MATLAB function must be written to extract the necessary information from the output files of that model and shape it into the proper format. This is the only model-specific work required. As such, this sort of smoke dispersion modeling performed by Hi-VACC - as well as its other capabilities - can be easily performed in other

  1. Final Report for LDRD Project 05-ERD-050: "Developing a Reactive Chemistry Capability for the NARAC Operational Model (LODI)"

    SciTech Connect

    Cameron-Smith, P; Grant, K; Connell, P

    2008-02-11

    In support of the National Security efforts of LLNL, this project addressed the existing imbalance between dispersion and chemical capabilities of LODI (Lagrangian Operational Dispersion Integrator--the NARAC operational dispersion model). We have demonstrated potentially large effects of atmospheric chemistry on the impact of chemical releases (e.g., industrial chemicals and nerve agents). Prior to our work, LODI could only handle chains of first-order losses (exponential decays) that were independent of time and space, limiting NARAC's capability to respond when reactive chemistry is important. We significantly upgraded the chemistry and aerosol capability of LODI to handle (1) arbitrary networks of chemical reactions, (2) mixing and reactions with ambient species, (3) evaporation and condensation of aerosols, and (4) heat liberated from chemical reactions and aerosol condensation (which can cause a cold and dense plume hugging the ground to rise into the atmosphere, then descend to the ground again as droplets). When this is made operational, it will significantly improve NARAC's ability to respond to terrorist attacks and industrial accidents that involve reactive chemistry, including many chemical agents and toxic industrial chemicals (TICS). As a dual-use, the resulting model also has the potential to be a state-of-the-art air-quality model. Chemical releases are the most common type of airborne hazardous release and many operational applications involve such scenarios. The new capability we developed is therefore relevant to the needs of the Department of Energy (DOE), Department of Homeland Security (DHS) and Department of Defense (DoD).

  2. Investigating Differences in Isoprene Oxidation Chemistry Between Gas-Phase Mechanisms Using a Constrained Chemical Box Model

    NASA Astrophysics Data System (ADS)

    Marvin, M. R.; Wolfe, G. M.; Salawitch, R. J.; Canty, T. P.; Hanisco, T. F.; Kaiser, J.; Keutsch, F. N.; Graus, M.; Warneke, C.; De Gouw, J. A.; Gilman, J.; Lerner, B. M.; Peischl, J.; Veres, P. R.; Min, K. E.; Holloway, J. S.; Aikin, K. C.; Ryerson, T. B.; Roberts, J. M.; Brown, S. S.; Pollack, I. B.; Hatch, C. D.; Lee, B. H.; Lopez-Hilfiker, F.; Thornton, J. A.; Diskin, G. S.; Sachse, G. W.; Huey, L. G.; Liu, X.; Wisthaler, A.; Mikoviny, T.; Wennberg, P. O.; St Clair, J.; Crounse, J.; Teng, A.

    2015-12-01

    Oxidation of isoprene by OH can significantly influence concentrations of important atmospheric pollutants such as ozone and secondary organic aerosols, but the chemistry that describes the relationships between these species is complex and not fully understood. Debate on the topic has led to differences in the isoprene oxidation schemes of several gas-phase chemical mechanisms currently applied in air chemistry models. We use the University of Washington Chemical Model (UWCMv3) to evaluate these mechanisms with respect to isoprene chemistry based on observations from the SENEX and SEAC4RS aircraft campaigns. The campaigns provide constraints on compounds measured over the Southeast United States, where isoprene concentrations are high and other conditions (e.g., NOx levels) vary widely. The payloads for both missions include observations of a wide range of isoprene oxidation products, which can provide insight into specific oxidation pathways. Analysis will focus on the characterization and comparison of isoprene oxidation chemistry for established gas-phase mechanisms that are prevalent in atmospheric modeling today, including the Carbon Bond mechanism (CB05 and CB6r2) and the Master Chemical Mechanism (versions 3.2 and 3.3).

  3. Exposure Modeling of Residential Air Exchange Rates for NEXUS Participants

    EPA Science Inventory

    Due to cost and participant burden of personal measurements, air pollution health studies often estimate exposures using local ambient air monitors. Since outdoor levels do not necessarily reflect personal exposures, we developed the Exposure Model for Individuals (EMI) to improv...

  4. Prediction Models are Basis for Rational Air Quality Control

    ERIC Educational Resources Information Center

    Daniels, Anders; Bach, Wilfrid

    1973-01-01

    An air quality control scheme employing meteorological diffusion, time averaging and frequency, and cost-benefit models is discussed. The methods outlined provide a constant feedback system for air quality control. Flow charts and maps are included. (BL)

  5. Exposure Modeling of Residential Air Exchange Rates for NEXUS Participants.

    EPA Science Inventory

    Due to cost and participant burden of personal measurements, air pollution health studies often estimate exposures using local ambient air monitors. Since outdoor levels do not necessarily reflect personal exposures, we developed the Exposure Model for Individuals (EMI) to improv...

  6. AIR QUALITY MODELING OF PM AND AIR TOXICS AT NEIGHBORHOOD SCALES

    EPA Science Inventory

    The current interest in fine particles and toxics pollutants provide an impetus for extending air quality modeling capability towards improving exposure modeling and assessments. Human exposure models require information on concentration derived from interpolation of observati...

  7. Impact of heterogeneous chemistry on model predictions of ozone changes

    SciTech Connect

    Granier, C.; Brasseur, G. )

    1992-11-20

    A two-dimensional chemical/transport model of the middle atmosphere is used to assess the importance of chemical heterogeneous processes in the polar regions (on polar stratospheric clouds (PSCs)) and at other latitudes (on sulfate aerosols). When conversion on type I and type II PSCs of N[sub 2]O[sub 5] into HNO[sub 3] and of CIONO[sub 2] into reactive forms of chlorine is taken into account, enhanced CIO concentrations lead to the formation of a springtime ozone hole over the Antarctic continent; no such major reduction in the ozone column is found in the Arctic region. When conversion of nitrogen and chlorine compounds is assumed to occur on sulfate particles in the lower stratosphere, significant perturbations in the chemistry are also found. For background aerosol conditions, the concentration of nitric acid is enhanced and agrees with observed values, while that of nitrogen oxides is reduced and agrees less than if heterogeneous processes are ignored in the calculations. The concentration of the OH radical is significantly increased. Ozone number density appears to become larger between 16 and 30 km but smaller below 16 km, especially at high latitudes. The ozone column is only slightly modified, except at high latitudes where it is substantially reduced if the CIONO[sub 2] conversion into reactive chlorine is considered. After a large volcanic eruption these changes are further exacerbated. The ozone budget in the lower stratrosphere becomes less affected by nitrogen oxides but is largely controlled by the CIO[sub x] and HO[sub x] chemistries. A substantial decrease in the ozone column is predicted as a result of the Pinatubo volcanic eruption, mostly in winter at middle and high latitudes. 62 refs., 18 figs., 3 tabs.

  8. Chemistry Resolved Kinetic Flow Modeling of TATB Based Explosives

    NASA Astrophysics Data System (ADS)

    Vitello, Peter; Fried, Lawrence; Howard, Mike; Levesque, George; Souers, Clark

    2011-06-01

    Detonation waves in insensitive, TATB based explosives are believed to have multi-time scale regimes. The initial burn rate of such explosives has a sub-microsecond time scale. However, significant late-time slow release in energy is believed to occur due to diffusion limited growth of carbon. In the intermediate time scale concentrations of product species likely change from being in equilibrium to being kinetic rate controlled. We use the thermo-chemical code CHEETAH linked to ALE hydrodynamics codes to model detonations. We term our model chemistry resolved kinetic flow as CHEETAH tracks the time dependent concentrations of individual species in the detonation wave and calculate EOS values based on the concentrations. A validation suite of model simulations compared to recent high fidelity metal push experiments at ambient and cold temperatures has been developed. We present here a study of multi-time scale kinetic rate effects for these experiments. Prepared by LLNL under Contract DE-AC52-07NA27344.

  9. Modeling local chemistry in the presence of collective phenomena.

    SciTech Connect

    Chandross, Michael Evan; Modine, Normand Arthur

    2005-01-01

    Confinement within the nanoscale pores of a zeolite strongly modifies the behavior of small molecules. Typical of many such interesting and important problems, realistic modeling of this phenomena requires simultaneously capturing the detailed behavior of chemical bonds and the possibility of collective dynamics occurring in a complex unit cell (672 atoms in the case of Zeolite-4A). Classical simulations alone cannot reliably model the breaking and formation of chemical bonds, while quantum methods alone are incapable of treating the extended length and time scales characteristic of complex dynamics. We have developed a robust and efficient model in which a small region treated with the Kohn-Sham density functional theory is embedded within a larger system represented with classical potentials. This model has been applied in concert with first-principles electronic structure calculations and classical molecular dynamics and Monte Carlo simulations to study the behavior of water, ammonia, the hydroxide ion, and the ammonium ion in Zeolite-4a. Understanding this behavior is important to the predictive modeling of the aging of Zeolite-based desiccants. In particular, we have studied the absorption of these molecules, interactions between water and the ammonium ion, and reactions between the hydroxide ion and the zeolite cage. We have shown that interactions with the extended Zeolite cage strongly modifies these local chemical phenomena, and thereby we have proven out hypothesis that capturing both local chemistry and collective phenomena is essential to realistic modeling of this system. Based on our results, we have been able to identify two possible mechanisms for the aging of Zeolite-based desiccants.

  10. A stochastic simulation model to predict future air quality in protected areas

    NASA Astrophysics Data System (ADS)

    Stavros, E.; McKenzie, D.; Larkin, N.; Strand, T.; Lamb, B. K.

    2010-12-01

    It is widely accepted in both scientific and political communities such as the Intergovernmental Panel on Climate Change (IPCC) and the Environmental Protection Agency (EPA), that climate is changing. Previous studies have shown that expected changes in climate will increase the severity of wild fire. It is necessary to assess the impact of global climate change on wildfire and consequent effects on air quality in order to meet existing air quality regulations such as the Regional Haze Rule, which regulates visibility in Class 1 or “pristine areas”, and the National Ambient Air Quality Standards (NAAQS). The challenge in such an assessment lies in not only integrating disciplines (climatology, fire ecology, air chemistry), but also in bridging knowledge across temporal (hourly to decadal) and spatial scales (local to global). In response to this challenge, we are integrating a stochastic model to simulate fire events, the Fire Scenario Builder (FSB), and the BlueSky Modeling Framework, which has a strong record of successfully linking wildfire emissions to air quality. FSB integrates fuel information and meteorological data to estimate regional fire season summary statistics such as total area burned and number of fire starts. The Blue Sky Modeling Framework then simulates total fuel consumption and smoke emissions both in local air sheds and downwind. Emissions are then fed into the Community Multiscale Air Quality (CMAQ) model through Sparse Matrix Operator Kernel Emissions Modeling System (SMOKE). The goal of this research is threefold: 1) to compare emission results from the FSB-Blue Sky integration for current vs. future decades; 2) to assess model uncertainty, by comparing model output to observations, analyzing parameter sensitivity, and verifying the theoretical basis of FSB model structure; and, 3) prepare data files for analysis on air quality.

  11. Impact of two chemistry mechanisms fully coupled with mesoscale model on the atmospheric pollutants distribution

    NASA Astrophysics Data System (ADS)

    Arteta, J.; Cautenet, S.; Taghavi, M.; Audiffren, N.

    Air quality models (AQM) consist of many modules (meteorology, emission, chemistry, deposition), and in some conditions such as: vicinity of clouds or aerosols plumes, complex local circulations (mountains, sea breezes), fully coupled models (online method) are necessary. In order to study the impact of lumped chemical mechanisms in AQM simulations, we examine the ability of both different chemical mechanisms: (i) simplified: Condensed Version of the MOdèle de Chimie Atmosphérique 2.2 (CV-MOCA2.2), and (ii) reference: Regional Atmospheric Chemistry Model (RACM), which are coupled online with the Regional Atmospheric Modeling Systems (RAMS) model, on the distribution of pollutants. During the ESCOMPTE experiment (Expérience sur Site pour COntraindre les Modèles de Pollution et de Transport d'Emissions) conducted over Southern France (including urban and industrial zones), Intensive observation periods (IOP) characterized by various meteorological and mixed chemical conditions are simulated. For both configurations of modeling, numerical results are compared with surface measurements (75 stations) for primary (NO x) and secondary (O 3) species. We point out the impact of the two different chemical mechanisms on the production of species involved in the oxidizing capacity such as ozone and radicals within urban and industrial areas. We highlight that both chemical mechanisms produce very similar results for the main pollutants (NO x and O 3) in three-dimensional (3D) distribution, despite large discrepancies in 0D modeling. For ozone concentration, we found sometimes small differences (5-10 ppb) between the mechanisms under study according to the cases (polluted or not). The relative difference between the two mechanisms over the whole domain is only -7% for ozone from CV-MOCA 2.2 versus RACM. When the order of magnitude is needed rather than an accurate estimate, a reduced mechanism is satisfactory. It has the advantage of running faster (four times less than CPU

  12. Photosynthetic water oxidation: insights from manganese model chemistry.

    PubMed

    Young, Karin J; Brennan, Bradley J; Tagore, Ranitendranath; Brudvig, Gary W

    2015-03-17

    Catalysts for light-driven water oxidation are a critical component for development of solar fuels technology. The multielectron redox chemistry required for this process has been successfully deployed on a global scale in natural photosynthesis by green plants and cyanobacteria using photosystem II (PSII). PSII employs a conserved, cuboidal Mn4CaOX cluster called the O2-evolving complex (OEC) that offers inspiration for artificial O2-evolution catalysts. In this Account, we describe our work on manganese model chemistry relevant to PSII, particularly the functional model [Mn(III/IV)2(terpy)2(μ-O)2(OH2)2](NO3)3 complex (terpy = 2,2';6',2″-terpyridine), a mixed-valent di-μ-oxo Mn dimer with two terminal aqua ligands. In the presence of oxo-donor oxidants such as HSO5(-), this complex evolves O2 by two pathways, one of which incorporates solvent water in an O-O bond-forming reaction. Deactivation pathways of this catalyst include comproportionation to form an inactive Mn(IV)Mn(IV) dimer and also degradation to MnO2, a consequence of ligand loss when the oxidation state of the complex is reduced to labile Mn(II) upon release of O2. The catalyst's versatility has been shown by its continued catalytic activity after direct binding to the semiconductor titanium dioxide. In addition, after binding to the surface of TiO2 via a chromophoric linker, the catalyst can be oxidized by a photoinduced electron-transfer mechanism, mimicking the natural PSII process. Model oxomanganese complexes have also aided in interpreting biophysical and computational studies on PSII. In particular, the μ-oxo exchange rates of the Mn-terpy dimer have been instrumental in establishing that the time scale for μ-oxo exchange of high-valent oxomanganese complexes with terminal water ligands is slower than O2 evolution in the natural photosynthetic system. Furthermore, computational studies on the Mn-terpy dimer and the OEC point to similar Mn(IV)-oxyl intermediates in the O-O bond

  13. Spray Combustion Modeling with VOF and Finite-Rate Chemistry

    NASA Technical Reports Server (NTRS)

    Chen, Yen-Sen; Shang, Huan-Min; Liaw, Paul; Wang, Ten-See

    1996-01-01

    A spray atomization and combustion model is developed based on the volume-of-fluid (VOF) transport equation with finite-rate chemistry model. The gas-liquid interface mass, momentum and energy conservation laws are modeled by continuum surface force mechanisms. A new solution method is developed such that the present VOF model can be applied for all-speed range flows. The objectives of the present study are: (1) to develop and verify the fractional volume-of-fluid (VOF) cell partitioning approach into a predictor-corrector algorithm to deal with multiphase (gas-liquid) free surface flow problems; (2) to implement the developed unified algorithm in a general purpose computational fluid dynamics (CFD) code, Finite Difference Navier-Stokes (FDNS), with droplet dynamics and finite-rate chemistry models; and (3) to demonstrate the effectiveness of the present approach by simulating benchmark problems of jet breakup/spray atomization and combustion. Modeling multiphase fluid flows poses a significant challenge because a required boundary must be applied to a transient, irregular surface that is discontinuous, and the flow regimes considered can range from incompressible to highspeed compressible flows. The flow-process modeling is further complicated by surface tension, interfacial heat and mass transfer, spray formation and turbulence, and their interactions. The major contribution of the present method is to combine the novel feature of the Volume of Fluid (VOF) method and the Eulerian/Lagrangian method into a unified algorithm for efficient noniterative, time-accurate calculations of multiphase free surface flows valid at all speeds. The proposed method reformulated the VOF equation to strongly couple two distinct phases (liquid and gas), and tracks droplets on a Lagrangian frame when spray model is required, using a unified predictor-corrector technique to account for the non-linear linkages through the convective contributions of VOF. The discontinuities within the

  14. A critical evaluation of present-day and future surface ozone as simulated by global chemistry-climate models in the Atmospheric Chemistry & Climate Model Intercomparison Project (ACCMIP)

    NASA Astrophysics Data System (ADS)

    Schnell, J.; Prather, M. J.

    2014-12-01

    In evaluating a future scenario for air quality, one can identify four major causal factors: (1) global emissions that alter atmospheric composition and thence baseline levels of surface ozone (O3); (2) global changes in climate that also alter these baselines (e.g., temperature, water vapor); (3) climate-driven changes in the meteorological regimes of polluted regions that lead to air quality extreme (AQX) episodes; and (4) changes in the efficacy of local emissions to produce pollution within a governance region. While these factors are all part of a coupled system, a model that combines all would be difficult to verify. Thus an assessment approach would be to evaluate each factor separately using observations and an ensemble of models. In this study, we focus on factor (3), evaluating the ability of the models in the Atmospheric Chemistry & Climate Model Intercomparison Project (ACCMIP) to reproduce the observed present-day climatology (e.g. diurnal/seasonal cycles, AQX episode size) of surface O3 in North America (NA) and Europe (EU). We then characterize future changes within these domains as well as south Asia (SA) for two experiments of RCP8.5 climate, one with O3 precursor emissions representative of the 2100s (RCP8.5) and one representative of the 2000s (Cl2100Em2000). We find that most models simulate the observed climatology well, albeit biased high over the range of each domain's probability distribution (Fig. 1). For RCP8.5, the ensemble mean shows an increase of ~10% in the mean annual maximum daily 8-h average (MDA8) over all domains, with the largest changes in winter months. For Cl2100Em2000, NA shows a small increase (+1%) in annual mean MDA8 while EU and SA show small decreases (-2% and -3%, respectively). Also for RCP8.5, most models show decreases in the mean size (S) and mean duration (D) of AQX episodes in EU (S = -28%, D = -17%) and increases in SA (+54%, +15%). The ensemble mean shows decreases in D (-7%) and increases in S (+21%) in NA

  15. Critique of the equivalent air altitude model.

    PubMed

    Conkin, Johnny; Wessel, James H

    2008-10-01

    The adverse effects of hypoxic hypoxia include acute mountain sickness (AMS), high altitude pulmonary edema, and high altitude cerebral edema. It has long been assumed that those manifestations are directly related to reduction in the inspired partial pressure of oxygen (P(I)O2). This assumption underlies the equivalent air altitude (EAA) model, which holds that combinations of barometric pressure (P(B)) and inspired fraction of O2 (F(I)O2) that produce the same P(I)O2 will result in identical physiological responses. However, a growing body of evidence seems to indicate that different combinations of P(B) and P(I)O2 may produce different responses to the same P(I)O2. To investigate this question with respect to AMS, we conducted a search of the literature using the terms hypobaric hypoxia, normobaric hypoxia, and hypobaric normoxia. The results suggest that the EAA model provides only an approximate description of isohypoxia, and that P(B) has an independent effect on hypoxia and AMS. A historical report from 1956 and 15 reports from 1983 to 2005 compare the same hypoxic P(I)O2 at different P(B) with respect to the development of hypoxia and AMS. These data provide evidence for an independent effect of P(B) on hypoxia and AMS, and thereby invalidate EAA as an ideal model of isohypoxia. Refinement of the EAA model is needed, in particular for applications to high altitude where supplemental O2 is inadequate to prevent hypoxic hypoxia. Adjustment through probabilistic statistical modeling to match the current limited experimental observations is one approach to a better isohypoxic model. PMID:18856188

  16. SREF - a Simple Removable Epoxy Foam decomposition chemistry model.

    SciTech Connect

    Hobbs, Michael L.

    2003-12-01

    A Simple Removable Epoxy Foam (SREF) decomposition chemistry model has been developed to predict the decomposition behavior of an epoxy foam encapsulant exposed to high temperatures. The foam is composed of an epoxy polymer, blowing agent, and surfactant. The model is based on a simple four-step mass loss model using distributed Arrhenius reaction rates. A single reaction was used to describe desorption of the blowing agent and surfactant (BAS). Three of the reactions were used to describe degradation of the polymer. The coordination number of the polymeric lattice was determined from the chemical structure of the polymer; and a lattice statistics model was used to describe the evolution of polymer fragments. The model lattice was composed of sites connected by octamethylcylotetrasiloxane (OS) bridges, mixed product (MP) bridges, and bisphenol-A (BPA) bridges. The mixed products were treated as a single species, but are likely composed of phenols, cresols, and furan-type products. Eleven species are considered in the SREF model - (1) BAS, (2) OS, (3) MP, (4) BPA, (5) 2-mers, (6) 3-mers, (7) 4-mers, (8) nonvolatile carbon residue, (9) nonvolatile OS residue, (10) L-mers, and (11) XL-mers. The first seven of these species (VLE species) can either be in the condensed-phase or gas-phase as determined by a vapor-liquid equilibrium model based on the Rachford-Rice equation. The last four species always remain in the condensed-phase. The 2-mers, 3-mers, and 4-mers are polymer fragments that contain two, three, or four sites, respectively. The residue can contain C, H, N, O, and/or Si. The L-mer fraction consists of polymer fragments that contain at least five sites (5-mer) up to a user defined maximum mer size. The XL-mer fraction consists of polymer fragments greater than the user specified maximum mer size and can contain the infinite lattice if the bridge population is less than the critical bridge population. Model predictions are compared to 133-thermogravimetric

  17. An Evaluation of Ozone Dry Deposition in Global Scale Chemistry Climate Models

    NASA Astrophysics Data System (ADS)

    Hardacre, C.; Wild, O.; Emberson, L.

    2014-12-01

    Dry deposition of atmospheric oxidants to the Earth's surface or vegetation is important as both a major removal pathway governing their atmospheric abundance and as a key input of oxidants and nutrients to sensitive vegetation surfaces. By linking the atmosphere and biosphere, dry deposition processes contribute to wider climate and Earth system feedbacks which need to be adequately quantified for a full understanding of Earth system responses. In addition, they have immediate policy-relevant implications for air quality, ecosystem health and crop productivity that need to be assessed on local, regional and global scales. In this study we use results from the recent Task Force on Hemispheric Transport of Air Pollution (HTAP) model intercomparison to explore how dry deposition of ozone varies across 15 current atmospheric chemistry and transport models. While most models take a similar, resistances-based approach to parameterising dry deposition, there are substantial differences across the models in the magnitude and variability of the annual and monthly ozone deposition fluxes which contribute to the differences in modelled surface ozone and in the global tropospheric ozone budget. We find that the range in global ozone deposition flux over the HTAP model ensemble spans about 30% with deposition to ocean, grass land and tropical forests being particularly variable. Further, we compare modelled dry deposition of ozone to measurements made at a variety of locations in Europe and North America, noting differences of up to a factor of two but no clear systematic bias over the sites examined. We extend this analysis by running sensitivity studies to determine the importance of key parameters in the ozone dry deposition process, including soil moisture and leaf area index. This study provides an important first step towards quantifying the uncertainty in ozone dry deposition and permitting a more thorough, observation-based evaluation of this important process.

  18. The chemistry of daytime sprite streamers - a model study

    NASA Astrophysics Data System (ADS)

    Winkler, H.; Notholt, J.

    2014-04-01

    The chemical processes in daytime sprite streamers in the altitude range of 30-54 km are investigated by means of a detailed ion-neutral chemistry model (without consideration of transport). The focus lies on nitrogen, hydrogen and oxygen species, and in particular on ozone perturbations. Initial effects of the breakdown electric fields at the tip of sprite streamers include a short-term loss of ozone due to ion-chemical reactions, a production of nitrogen radicals, and a liberation of atomic oxygen. The latter leads to a formation of ozone. In terms of relative ozone change, this effect decreases with altitude. The model results indicate that the subsequent ozone perturbations due to daytime sprites streamers differ considerably from the ones of night-time events. For night-time conditions, reactive nitrogen produced at the streamer heads is rapidly converted into significantly less reactive NO2, and there is basically no ozone depletion. The situation is different for daytime conditions where NOx causes catalytic ozone destruction. As a consequence, there is significant ozone loss in sprite streamers in the daytime atmosphere, in particular at higher altitudes. At an altitude of 54 km, ozone in the streamer column has decreased by about 15% fifteen minutes after the sprite event.

  19. Improving parameterization of gaseous dry deposition in atmospheric chemistry models

    SciTech Connect

    Gao, W.; Wesely, M.L.; Pierce, T.

    1996-12-31

    Realistic description of physical and biological conditions of the Earth`s surface with reasonably small spatial and temporal resolutions are critical for modeling the rate of surface uptake of trace chemical substances. We used satellite remote sensing data recently available over global scales to develop a new dry deposition module that is coupled with spectral reflectance observations derived from the advanced very-high resolution radiometer (AVHRR) on NOAA satellites. The surface conductance for transfer of chemical substances to plant leaves is integrated for total canopy leaf amounts by use of spectral characteristics detected from satellites. The new module is capable of describing spatial variations, seasonal changes, and annual changes in dry deposition over large geographical regions. The current version of the module can be coupled to AVHRR data with a spatial resolution of 15 km by 15 km; advanced Pathfinder AVHRR data with a resolution of 8 km by 8 km will also be used. Work continues on further improving the module`s critical components and making the module operational with regional and global atmospheric chemistry models.

  20. Modeling aqueous perchlorate chemistries with applications to Mars

    NASA Astrophysics Data System (ADS)

    Marion, G. M.; Catling, D. C.; Zahnle, K. J.; Claire, M. W.

    2010-06-01

    NASA's Phoenix lander identified perchlorate and carbonate salts on Mars. Perchlorates are rare on Earth, and carbonates have largely been ignored on Mars following the discovery by NASA's Mars Exploration Rovers of acidic precipitated minerals such as jarosite. In light of the Phoenix results, we updated the aqueous thermodynamic model FREZCHEM to include perchlorate chemistry. FREZCHEM models the Na-K-Mg-Ca-Fe(II)-Fe(III)-Al-H-Cl-Br-SO 4-NO 3-OH-HCO 3-CO 3-CO 2-O 2-CH 4-Si-H 2O system, with 95 solid phases. We added six perchlorate salts: NaClO 4·H 2O, NaClO 4·2H 2O, KClO 4, Mg(ClO 4) 2·6H 2O, Mg(ClO 4) 2·8H 2O, and Ca(ClO 4) 2·6H 2O. Modeled eutectic temperatures for Na, Mg, and Ca perchlorates ranged from 199 K (-74 °C) to 239 K (-34 °C) in agreement with experimental data. We applied FREZCHEM to the average solution chemistry measured by the Wet Chemistry Laboratory (WCL) experiment at the Phoenix site when soil was added to water. FREZCHEM was used to estimate SO42- and alkalinity concentrations that were missing from the WCL data. The amount of SO42- is low compared to estimates from elemental abundance made by other studies on Mars. In the charge-balanced solution, the dominant cations were Mg 2+ and Na + and the dominant anions were ClO4-,SO42-, and alkalinity. The abundance of calcite measured at the Phoenix site has been used to infer that the soil may have been subject to liquid water in the past, albeit not necessarily locally; so we used FREZCHEM to evaporate (at 280.65 K) and freeze (from 280.65 to 213.15 K) the WCL-measured solution to provide insight into salts that may have been in the soil. Salts that precipitated under both evaporation and freezing were calcite, hydromagnesite, gypsum, KClO 4, and Mg(ClO 4) 2·8H 2O. Epsomite (MgSO 4·7H 2O) and NaClO 4·H 2O were favored by evaporation at temperatures >0 °C, while meridianite (MgSO 4·11H 2O), MgCl 2·12H 2O, and NaClO 4·2H 2O were favored at subzero temperatures. Incongruent melting

  1. Photochemical Air Quality Modeling for California By U.S. EPA and Carb

    NASA Astrophysics Data System (ADS)

    Kelly, J.; Cai, C.; Baker, K. R.; Avise, J.; Kaduwela, A. P.

    2014-12-01

    Multiple areas of California have been designated as nonattainment of the National Ambient Air Quality Standards (NAAQS) for ozone and PM2.5 (particulate matter with aerodynamic diameter < 2.5 microns). Air quality modeling plays a key role in developing emission control strategies for attaining the NAAQS in these regions and for estimating the incremental costs and benefits of meeting new NAAQS levels. The complex terrain, meteorology, emissions, and chemistry in California present challenges to such air quality modeling. In this study, we improve understanding of modeling approaches for California by comparing and evaluating predictions of the Community Multiscale Air Quality (CMAQ) model as configured by the California Air Resources Board (CARB) and the U.S. Environmental Protection Agency (EPA). Both simulations were conducted at 4-km horizontal resolution and cover the May-June 2010 period when special study measurements were made. Despite differences in emissions, meteorology, boundary conditions, and chemical mechanisms, the CMAQ predictions by EPA and CARB were generally similar with good model performance for ozone at key monitors. Differences in predictions for PM2.5 components were identified in some locations and attributed to differences in emissions and other platform elements. Our results suggest areas where model development would be beneficial.

  2. Investigating the Multiple Food Sources and N Chemistry of Invasive Earthworms at the Rhinelander, WI, Free Air CO2 Enrichment (FACE) Experiment

    NASA Astrophysics Data System (ADS)

    Top, S. M.; Filley, T. R.

    2013-12-01

    Rising levels of atmospheric CO2 can directly and indirectly alter biogeochemical cycling in forest ecosystems through changes to plant productivity, tissue chemistry, and associated feedbacks to microbial and faunal communities. At the Rhinelander free air CO2 enrichment site (FACE), Rhinelander WI, we examined the consumption and movement of plant tissue and soil by invasive earthworm species using a multi-proxy stable isotope and amino acid chemistry analysis of plant and soil, as well as fecal matter extracted from invasive earthworms present at the site. Using an isotopic mixing model that exploits the 13C-depleted CO2 source and a previous 15N labeling in the FACE experiment, we determined potential sources to the earthworm fecal matter and the movement of amino compounds. For epigeic, surface dwelling earthworms, the stable isotope modeling showed the largest contribution to the C and N in fecal matter was from leaf litter (up to 80%) which was depleted in amino acid C under elevated CO2 conditions. Fecal matter from the endogeic, mineral soil dwelling earthworms was primarily derived from 0-5 cm soil (up to 56%) and fine root tissue (up to 70%). Additionally, amino acid C in this group of earthworms had a proportionately greater relative concentration compared to the epigeic species and the 0-5cm soil. Here we demonstrate that earthworms are incorporating multiple sources (leaf litter, root, and soil) into their fecal matter, which then get deposited throughout the soil profile, where nutrients could become available for plant use.

  3. GAS-GRAIN MODELS FOR INTERSTELLAR ANION CHEMISTRY

    SciTech Connect

    Cordiner, M. A.; Charnley, S. B.

    2012-04-20

    Long-chain hydrocarbon anions C{sub n}H{sup -} (n = 4, 6, 8) have recently been found to be abundant in a variety of interstellar clouds. In order to explain their large abundances in the denser (prestellar/protostellar) environments, new chemical models are constructed that include gas-grain interactions. Models including accretion of gas-phase species onto dust grains and cosmic-ray-induced desorption of atoms are able to reproduce the observed anion-to-neutral ratios, as well as the absolute abundances of anionic and neutral carbon chains, with a reasonable degree of accuracy. Due to their destructive effects, the depletion of oxygen atoms onto dust results in substantially greater polyyne and anion abundances in high-density gas (with n{sub H{sub 2}}{approx}>10{sup 5} cm{sup -3}). The large abundances of carbon-chain-bearing species observed in the envelopes of protostars such as L1527 can thus be explained without the need for warm carbon-chain chemistry. The C{sub 6}H{sup -} anion-to-neutral ratio is found to be most sensitive to the atomic O and H abundances and the electron density. Therefore, as a core evolves, falling atomic abundances and rising electron densities are found to result in increasing anion-to-neutral ratios. Inclusion of cosmic-ray desorption of atoms in high-density models delays freeze-out, which results in a more temporally stable anion-to-neutral ratio, in better agreement with observations. Our models include reactions between oxygen atoms and carbon-chain anions to produce carbon-chain-oxide species C{sub 6}O, C{sub 7}O, HC{sub 6}O, and HC{sub 7}O, the abundances of which depend on the assumed branching ratios for associative electron detachment.

  4. Gas-Grain Models for Interstellar Anion Chemistry

    NASA Technical Reports Server (NTRS)

    Cordiner, M. A.; Charnely, S. B.

    2012-01-01

    Long-chain hydrocarbon anions C(sub n) H(-) (n = 4, 6, 8) have recently been found to be abundant in a variety of interstellar clouds. In order to explain their large abundances in the denser (prestellar/protostellar) environments, new chemical models are constructed that include gas-grain interactions. Models including accretion of gas-phase species onto dust grains and cosmic-ray-induced desorption of atoms are able to reproduce the observed anion-to-neutral ratios, as well as the absolute abundances of anionic and neutral carbon chains, with a reasonable degree of accuracy. Due to their destructive effects, the depletion of oxygen atoms onto dust results in substantially greater polyyne and anion abundances in high-density gas (with n(sub H2) approx > / cubic cm). The large abundances of carbon-chain-bearing species observed in the envelopes of protostars such as L1527 can thus be explained without the need for warm carbon-chain chemistry. The C6H(-) anion-to-neutral ratio is found to be most sensitive to the atomic O and H abundances and the electron density. Therefore, as a core evolves, falling atomic abundances and rising electron densities are found to result in increasing anion-to-neutral ratios. Inclusion of cosmic-ray desorption of atoms in high-density models delays freeze-out, which results in a more temporally stable anion-to-neutral ratio, in better agreement with observations. Our models include reactions between oxygen atoms and carbon-chain anions to produce carbon-chain-oxide species C6O, C7O, HC6O, and HC7O, the abundances of which depend on the assumed branching ratios for associative electron detachment

  5. Modeling of an air-backed diaphragm in dynamic pressure sensors: Effects of the air cavity

    NASA Astrophysics Data System (ADS)

    Liu, Haijun; Olson, Douglas A.; Yu, Miao

    2014-12-01

    As the key structure of most dynamic pressure sensors, a diaphragm backed by an air cavity plays a critical role in the determination of sensor performance metrics. In this paper, we investigate the influence of air cavity length on the sensitivity and bandwidth. A continuum mechanics model neglecting the air viscous effect is first developed to capture the structural-acoustic coupling between a clamped circular diaphragm and a cylindrical backing air cavity. To facilitate sensor design, close-form approximations are obtained to calculate the static sensitivity and the fundamental natural frequency of the air-backed diaphragm. Parametric studies based on this analytical model show that the air cavity can change both the effective mass and the effective stiffness of the diaphragm. One new finding is that the natural frequency of the air-backed diaphragm behaves differently in three different cavity length ranges. In particular, due to the mass effect of the air cavity being dominant, it is shown for the first time that the natural frequency decreases when the cavity length decreases below a critical value in the short cavity range. Furthermore, a finite element method (FEM) model is developed to validate the continuum mechanics model and to study the damping effect of the air cavity. These results provide important design guidelines for dynamic pressure sensors with air-backed diaphragms.

  6. Influence of Lithium Salts on the Discharge Chemistry of Li-Air Cells.

    PubMed

    Veith, Gabriel M; Nanda, Jagjit; Delmau, Laetitia H; Dudney, Nancy J

    2012-05-17

    In this work, we show that the use of a high boiling point ether solvent (tetraglyme) promotes the formation of Li2O2 in a lithium-air cell. However, another major constituent in the discharge product of a Li-air cell contains halides from the lithium salts and C-O from the tetraglyme used as the solvent. This information is critical to the development of Li-air electrolytes, which are stable and promote the formation of the desired Li2O2 products. PMID:26286765

  7. Influence of lithium salts on the discharge chemistry of Li-air cells

    SciTech Connect

    Veith, Gabriel M; Nanda, Jagjit; Delmau, Laetitia Helene; Dudney, Nancy J

    2012-01-01

    In this work we show that the use of a high boiling point ether solvent (tetraglyme) promotes the formation of Li2O2 in a lithium-air cell. In addition, another major constituent in the discharge product of a Li-air cell contains halides, from the lithium salt, and the tetraglyme used as the solvent. This information is critical to the development of Li-air electrolytes which are stable and promote the formation of the desired Li2O2 products.

  8. Effects of `Environmental Chemistry' Elective Course Via Technology-Embedded Scientific Inquiry Model on Some Variables

    NASA Astrophysics Data System (ADS)

    Çalik, Muammer; Özsevgeç, Tuncay; Ebenezer, Jazlin; Artun, Hüseyin; Küçük, Zeynel

    2014-06-01

    The purpose of this study is to examine the effects of `environmental chemistry' elective course via Technology-Embedded Scientific Inquiry (TESI) model on senior science student teachers' (SSSTs) conceptions of environmental chemistry concepts/issues, attitudes toward chemistry, and technological pedagogical content knowledge (TPACK) levels. Within one group pre-test-post-test design, the study was conducted with 117 SSSTs (68 females and 49 males—aged 21-23 years) enrolled in an `environmental chemistry' elective course in the spring semester of 2011-2012 academic-years. Instruments for data collection comprised of Environmental Chemistry Conceptual Understanding Questionnaire, TPACK survey, and Chemistry Attitudes and Experiences Questionnaire. Significant increases in the SSSTs' conceptions of environmental chemistry concepts/issues, attitudes toward chemistry, and TPACK levels are attributed to the SSSTs learning how to use the innovative technologies in the contexts of the `environmental chemistry' elective course and teaching practicum. The study implies that the TESI model may serve a useful purpose in experimental science courses that use the innovative technologies. However, to generalize feasibility of the TESI model, it should be evaluated with SSSTs in diverse learning contexts.

  9. Evaluating NOx emission inventories for regulatory air quality modeling using satellite and air quality model data

    NASA Astrophysics Data System (ADS)

    Kemball-Cook, Susan; Yarwood, Greg; Johnson, Jeremiah; Dornblaser, Bright; Estes, Mark

    2015-09-01

    The purpose of this study was to assess the accuracy of NOx emissions in the Texas Commission on Environmental Quality's (TCEQ) State Implementation Plan (SIP) modeling inventories of the southeastern U.S. We used retrieved satellite tropospheric NO2 columns from the Ozone Monitoring Instrument (OMI) together with NO2 columns from the Comprehensive Air Quality Model with Extensions (CAMx) to make top-down NOx emissions estimates using the mass balance method. Two different top-down NOx emissions estimates were developed using the KNMI DOMINO v2.0 and NASA SP2 retrievals of OMI NO2 columns. Differences in the top-down NOx emissions estimates made with these two operational products derived from the same OMI radiance data were sufficiently large that they could not be used to constrain the TCEQ NOx emissions in the southeast. The fact that the two available operational NO2 column retrievals give such different top-down NOx emissions results is important because these retrievals are increasingly being used to diagnose air quality problems and to inform efforts to solve them. These results reflect the fact that NO2 column retrievals are a blend of measurements and modeled data and should be used with caution in analyses that will inform policy development. This study illustrates both benefits and challenges of using satellite NO2 data for air quality management applications. Comparison with OMI NO2 columns pointed the way toward improvements in the CAMx simulation of the upper troposphere, but further refinement of both regional air quality models and the NO2 column retrievals is needed before the mass balance and other emission inversion methods can be used to successfully constrain NOx emission inventories used in U.S. regulatory modeling.

  10. Using the QCPE Holdings in Chemical Education: Molecular Models in the Organic Chemistry Laboratory.

    ERIC Educational Resources Information Center

    Lipkowitz, Kenny

    1984-01-01

    Discusses a successfully implemented laboratory experiment that compares the strengths and weaknesses of mechanical and computer models. The computer models used are available from the Quantum Chemistry Program Exchange (QCPE) at a modest price. (JN)

  11. The Danish eulerian hemispheric model — a three-dimensional air pollution model used for the arctic

    NASA Astrophysics Data System (ADS)

    Christensen, Jesper Heile

    A three-dimensional Eulerian hemispheric air pollution model, the Danish Eulerian Hemispheric Model (DEHM), is in development at the National Environmental Research Institute (NERI). The model has been used to study long-range transport of air pollution in the Northern Hemisphere. The present version of the model includes long-range transport of sulphur dioxide (SO 2) and particulate sulphate (SC 42-. The chemistry in the model is described by a simple linear oxidation of SO 2 to SO 42-, and the wet deposition of SO 2 and SO 4- is estimated based on the amount of precipitation, which is calculated from the contents of liquid cloud water (see Christensen, Air Pollution Modelling and its Applicatioons, Vol. X, pp. 119-127, Vol. XI, pp. 249-256, Plenum press, New York; 1995, Ph.D. thesis, National Environmental Research Institute, Denmark). The model has been used to study the air pollution in the Arctic. Results from 3 1/2 yr simulation with an analysis of the results is presented: the model results are verified by comparisons, to measurements not only from the Arctic region but also from Europe and Canada. Some examples of episodes in the Arctic including analysis of the meteorological conditions during the episodes are presented. Finally, the model has been used to estimate the contribution from the different source regions on the northern hemisphere to the Arctic sulphur pollution.

  12. Modeling the plasma chemistry of stratospheric Blue Jet streamers

    NASA Astrophysics Data System (ADS)

    Winkler, Holger; Notholt, Justus

    2014-05-01

    Stratospheric Blue Jets (SBJs) are upward propagating discharges in the altitude range 15-40 km above thunderstorms. The currently most accepted theory associates SBJs to the development of the streamer zone of a leader. The streamers emitted from the leader can travel for a few tens of kilometers predominantly in the vertical direction (Raizer et al., 2007). The strong electric fields at the streamer tips cause ionisation, dissociation, and excitation, and give rise to chemical perturbations. While in recent years the effects of electric discharges occurring in the mesosphere (sprites) have been investigated in a number of model studies, there are only a few studies on the impact of SBJs. However, chemical perturbations due to SBJs are of interest as they might influence the stratospheric ozone layer. We present results of detailed plasma chemistry simulations of SBJ streamers for both day-time and night-time conditions. Any effects of the subsequent leader are not considered. The model accounts for more than 500 reactions and calculates the evolution of the 88 species under the influence of the breakdown electric fields at the streamer tip. As the SBJ dynamics is outside the scope of this study, the streamer parameters are prescribed. For this purpose, electric field parameters based on Raizer et al. (2007) are used. The model is applied to the typical SBJ altitude range 15-40 km. The simulations indicate that SBJ streamers cause significant chemical perturbations. In particular, the liberation of atomic oxygen during the discharge leads to a formation of ozone. At the same time, reactive nitrogen and hydrogen radicals are produced which will cause catalytic ozone destruction. Reference: Raizer et al. (2007), J. Atmos. Solar-Terr. Phys., 69 (8), 925-938.

  13. Modeling Studies on Microbial Effects on Groundwater Chemistry

    SciTech Connect

    Yoshikatsu Tochigi; Hideki Yoshikawa; Mikazu Yui

    2007-07-01

    The overall goal of this project is to develop a model to predict microbial effects on the performance of a high-level radioactive waste (HLW) repository. As a first step, the effects of microbes on groundwater chemistry have been evaluated with the numerical code 'MINT', using data collected from the borehole HDB-6 in the Horonobe underground research laboratory (URL) in Japan. The MINT code models biochemistry and geochemical equilibrium, with consideration of transport of solute and microbial activity. The MINT code simulates the activities of six major groups of microbes, classified by their metabolism as 'aerobic', 'denitrifying', 'manganese reducing', 'iron reducing', 'sulfate reducing' and 'methanogenic'. The specific activity of each of these groups will depend on the redox potential (Eh) of the groundwater. Sensitivity analyses were performed to investigate the consequences of changes in groundwater composition on the effects of microbial activity. This indicates that the activities of Sulfate Reducing Bacteria (SRB) and methanogens are relatively high. The concentration of dissolved methane produced by such microbial activity is seen to be influenced by sulfate concentration. Based on the observed data from Horonobe URL, the concentration in oxygen is relatively high and the activity of denitrifying bacteria is the highest of the major six groups of microbes. This can, however, be attributable to chemical / microbial contamination of the groundwater during sampling. The modeling results indicate that the concentration of dissolved oxygen and nitrate ion should be quickly reduced by microbial metabolism, reducing the redox potential to a level low enough for active methano-genesis to commence. Such assessment can be important to evaluate the reliability of sampling and measurement techniques for sensitive geochemical parameters in general - and microbiology in particular. (authors)

  14. Impact of inherent meteorology uncertainty on air quality model predictions

    EPA Science Inventory

    It is well established that there are a number of different classifications and sources of uncertainties in environmental modeling systems. Air quality models rely on two key inputs, namely, meteorology and emissions. When using air quality models for decision making, it is impor...

  15. Good manufacturing practice for modelling air pollution: Quality criteria for computer models to calculate air pollution

    NASA Astrophysics Data System (ADS)

    Dekker, C. M.; Sliggers, C. J.

    To spur on quality assurance for models that calculate air pollution, quality criteria for such models have been formulated. By satisfying these criteria the developers of these models and producers of the software packages in this field can assure and account for the quality of their products. In this way critics and users of such (computer) models can gain a clear understanding of the quality of the model. Quality criteria have been formulated for the development of mathematical models, for their programming—including user-friendliness, and for the after-sales service, which is part of the distribution of such software packages. The criteria have been introduced into national and international frameworks to obtain standardization.

  16. Air

    MedlinePlus

    ... do to protect yourself from dirty air . Indoor air pollution and outdoor air pollution Air can be polluted indoors and it can ... this chart to see what things cause indoor air pollution and what things cause outdoor air pollution! Indoor ...

  17. A survey of air flow models for multizone structures

    SciTech Connect

    Feustel, H.E.; Dieris, J.

    1991-03-01

    Air flow models are used to simulate the rates of incoming and outgoing air flows for a building with known leakage under given weather and shielding conditions. Additional information about the flow paths and air-mass flows inside the building can only by using multizone air flow models. In order to obtain more information on multizone air flow models, a literature review was performed in 1984. A second literature review and a questionnaire survey performed in 1989, revealed the existence of 50 multizone air flow models, all developed since 1966, two of which are still under development. All these programs use similar flow equations for crack flow but differ in the versatility to describe the full range of flow phenomena and the algorithm provided for solving the set of nonlinear equations. This literature review was found that newer models are able to describe and simulate the ventilation systems and interrelation of mechanical and natural ventilation. 27 refs., 2 figs., 1 tab.

  18. Improved chemistry models for DSMC simulations of ionized rarefied hypersonic flows

    NASA Astrophysics Data System (ADS)

    Ozawa, Takashi

    influences of shock stand-off distance and temperature profiles were observed. Radiation was calculated using the Nonequilibrium Air Radiation code, and it was found that the new DSMC chemistry and excitation models significantly affected the N and O radiation in the ultraviolet range. Preliminary results show that CFD predicts one order of magnitude higher radiation than DSMC overall.

  19. Graduate Student Outreach: Model of a One-Day "Chemistry Camp" for Elementary School Students

    ERIC Educational Resources Information Center

    Houck, Joseph D.; Machamer, Natalie K.; Erickson, Karla A.

    2014-01-01

    One-day chemistry camps, managed by graduate students from the Departments of Chemistry at the Universities of Virginia (UVA) and Vermont (UVM), have proven successful as an outreach initiative. The camp model engages kindergarten through fifth grade elementary school students in hands-on, inquiry-based science experiments to educate and excite…

  20. Guided-Inquiry Experiments for Physical Chemistry: The POGIL-PCL Model

    ERIC Educational Resources Information Center

    Hunnicutt, Sally S.; Grushow, Alexander; Whitnell, Robert

    2015-01-01

    The POGIL-PCL project implements the principles of process-oriented, guided-inquiry learning (POGIL) in order to improve student learning in the physical chemistry laboratory (PCL) course. The inquiry-based physical chemistry experiments being developed emphasize modeling of chemical phenomena. In each experiment, students work through at least…

  1. Development and evaluation of the unified tropospheric-stratospheric chemistry extension (UCX) for the global chemistry-transport model GEOS-Chem

    NASA Astrophysics Data System (ADS)

    Eastham, Sebastian D.; Weisenstein, Debra K.; Barrett, Steven R. H.

    2014-06-01

    Global chemistry-transport models (CTMs) typically use simplified parameterizations or relaxation to climatology to estimate the chemical behavior of the stratosphere only in the context of its impact on tropospheric chemistry. This limits investigation of stratospheric chemistry and interactions between tropospheric and stratospheric chemistry-transport processes. We incorporate stratospheric chemical and physical processes into the model GEOS-Chem in the form of a unified chemistry extension (UCX). The stratospheric chemistry framework from NASA's Global Modeling Initiative (GMI) is updated in accordance with JPL 10-06 and combined with GEOS-Chem's existing widely applied and validated tropospheric chemistry to form a single, unified gas-phase chemistry scheme. Aerosol calculations are extended to include heterogeneous halogen chemistry and the formation, sedimentation and evaporation of polar stratospheric clouds (PSCs) as well as background liquid binary sulfate (LBS) aerosols. The Fast-JX v7.0a photolysis scheme replaces a hybrid of Fast-J and Fast-JX v6.2, allowing photolytic destruction at frequencies relevant to the stratosphere and of species not previously modeled. Finally, new boundary conditions are implemented to cover both surface emissions of new species and mesospheric behavior. Results for four simulation years (2004-2007) are compared to those from the original, tropospheric model and to in situ and satellite-based measurements. We use these comparisons to show that the extended model is capable of modeling stratospheric chemistry efficiently without compromising the accuracy of the model at lower altitudes, perturbing mean OH below 250 hPa by less than 5% while successfully capturing stratospheric behavior not previously captured in GEOS-Chem such as formation and collapse of the Antarctic ozone hole. These extensions (with supporting validation and intercomparison) enable an existing and extensively validated tropospheric CTM to be used to

  2. DFT modeling of chemistry on the Z machine

    NASA Astrophysics Data System (ADS)

    Mattsson, Thomas

    2013-06-01

    Density Functional Theory (DFT) has proven remarkably accurate in predicting properties of matter under shock compression for a wide-range of elements and compounds: from hydrogen to xenon via water. Materials where chemistry plays a role are of particular interest for many applications. For example the deep interiors of Neptune, Uranus, and hundreds of similar exoplanets are composed of molecular ices of carbon, hydrogen, oxygen, and nitrogen at pressures of several hundred GPa and temperatures of many thousand Kelvin. High-quality thermophysical experimental data and high-fidelity simulations including chemical reaction are necessary to constrain planetary models over a large range of conditions. As examples of where chemical reactions are important, and demonstration of the high fidelity possible for these both structurally and chemically complex systems, we will discuss shock- and re-shock of liquid carbon dioxide (CO2) in the range 100 to 800 GPa, shock compression of the hydrocarbon polymers polyethylene (PE) and poly(4-methyl-1-pentene) (PMP), and finally simulations of shock compression of glow discharge polymer (GDP) including the effects of doping with germanium. Experimental results from Sandia's Z machine have time and again validated the DFT simulations at extreme conditions and the combination of experiment and DFT provide reliable data for evaluating existing and constructing future wide-range equations of state models for molecular compounds like CO2 and polymers like PE, PMP, and GDP. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Company, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000.

  3. Net Influence of an Internally Generated Guasi-biennial Oscillation on Modelled Stratospheric Climate and Chemistry

    NASA Technical Reports Server (NTRS)

    Hurwitz, Margaret M.; Oman, Luke David; Newman, Paul A.; Song, InSun

    2013-01-01

    A Goddard Earth Observing System Chemistry- Climate Model (GEOSCCM) simulation with strong tropical non-orographic gravity wave drag (GWD) is compared to an otherwise identical simulation with near-zero tropical non-orographic GWD. The GEOSCCM generates a quasibiennial oscillation (QBO) zonal wind signal in response to a tropical peak in GWD that resembles the zonal and climatological mean precipitation field. The modelled QBO has a frequency and amplitude that closely resembles observations. As expected, the modelled QBO improves the simulation of tropical zonal winds and enhances tropical and subtropical stratospheric variability. Also, inclusion of the QBO slows the meridional overturning circulation, resulting in a generally older stratospheric mean age of air. Slowing of the overturning circulation, changes in stratospheric temperature and enhanced subtropical mixing all affect the annual mean distributions of ozone, methane and nitrous oxide. Furthermore, the modelled QBO enhances polar stratospheric variability in winter. Because tropical zonal winds are easterly in the simulation without a QBO, there is a relative increase in tropical zonal winds in the simulation with a QBO. Extratropical differences between the simulations with and without a QBO thus reflect the westerly shift in tropical zonal winds: a relative strengthening of the polar stratospheric jet, polar stratospheric cooling and a weak reduction in Arctic lower stratospheric ozone.

  4. Net influence of an internally generated quasi-biennial oscillation on modelled stratospheric climate and chemistry

    NASA Astrophysics Data System (ADS)

    Hurwitz, M. M.; Oman, L. D.; Newman, P. A.; Song, I.-S.

    2013-12-01

    A Goddard Earth Observing System Chemistry-Climate Model (GEOSCCM) simulation with strong tropical non-orographic gravity wave drag (GWD) is compared to an otherwise identical simulation with near-zero tropical non-orographic GWD. The GEOSCCM generates a quasi-biennial oscillation (QBO) zonal wind signal in response to a tropical peak in GWD that resembles the zonal and climatological mean precipitation field. The modelled QBO has a frequency and amplitude that closely resembles observations. As expected, the modelled QBO improves the simulation of tropical zonal winds and enhances tropical and subtropical stratospheric variability. Also, inclusion of the QBO slows the meridional overturning circulation, resulting in a generally older stratospheric mean age of air. Slowing of the overturning circulation, changes in stratospheric temperature and enhanced subtropical mixing all affect the annual mean distributions of ozone, methane and nitrous oxide. Furthermore, the modelled QBO enhances polar stratospheric variability in winter. Because tropical zonal winds are easterly in the simulation without a QBO, there is a relative increase in tropical zonal winds in the simulation with a QBO. Extratropical differences between the simulations with and without a QBO thus reflect the westerly shift in tropical zonal winds: a relative strengthening of the polar stratospheric jet, polar stratospheric cooling and a weak reduction in Arctic lower stratospheric ozone.

  5. Net influence of an internally-generated QBO on modelled stratospheric climate and chemistry

    NASA Astrophysics Data System (ADS)

    Hurwitz, M. M.; Oman, L. D.; Newman, P. A.; Song, I.-S.

    2013-05-01

    A Goddard Earth Observing System Chemistry-Climate Model (GEOSCCM) simulation with strong tropical non-orographic gravity wave drag (GWD) is compared to an otherwise identical simulation with near-zero tropical non-orographic GWD. The GEOSCCM generates a quasi-biennial oscillation (QBO) zonal wind signal in response to strong, quasi-realistic tropical GWD. The modelled QBO has a frequency and amplitude that closely resembles observations. In the annual mean, the modelled QBO improves the simulation of tropical zonal winds and enhances tropical and sub-tropical stratospheric variability. Also, inclusion of the QBO slows the meridional overturning circulation, resulting in a generally older stratospheric mean age-of-air. Slowing of the overturning circulation, changes in stratospheric temperature and enhanced sub-tropical mixing all affect the mean distributions of ozone, methane and nitrous oxide. Furthermore, the modelled QBO enhances polar stratospheric variability in winter. Because tropical zonal winds are easterly in the simulation without a QBO, there is a relative increase in tropical zonal winds in the simulation with a QBO. Extra-tropical differences between the simulations with and without a QBO thus reflect a bias toward the westerly phase of the QBO: a relative strengthening of the polar stratospheric jet, polar stratospheric cooling and a weak reduction in Arctic lower stratospheric ozone.

  6. AIR TOXICS MODELING RESEARCH PROGRAM: AN OVERVIEW

    EPA Science Inventory

    This product is a Microsoft Powerpoint slide presentation which was given at the joint EPA Region 3 - Mid-Atlantic Regional Air Management Association (MARAMA) Air Toxic Summit in Philadelphia, Pennsylvania held from October 18, 2005 through October 20, 2005. The slide presentat...

  7. Modeling the Complex Photochemistry of Biomass Burning Plumes in Plume-Scale, Regional, and Global Air Quality Models

    NASA Astrophysics Data System (ADS)

    Alvarado, M. J.; Lonsdale, C. R.; Yokelson, R. J.; Travis, K.; Fischer, E. V.; Lin, J. C.

    2014-12-01

    Forecasting the impacts of biomass burning (BB) plumes on air quality is difficult due to the complex photochemistry that takes place in the concentrated young BB plumes. The spatial grid of global and regional scale Eulerian models is generally too large to resolve BB photochemistry, which can lead to errors in predicting the formation of secondary organic aerosol (SOA) and O3, as well as the partitioning of NOyspecies. AER's Aerosol Simulation Program (ASP v2.1) can be used within plume-scale Lagrangian models to simulate this complex photochemistry. We will present results of validation studies of the ASP model against aircraft observations of young BB smoke plumes. We will also present initial results from the coupling of ASP v2.1 into the Lagrangian particle dispersion model STILT-Chem in order to better examine the interactions between BB plume chemistry and dispersion. In addition, we have used ASP to develop a sub-grid scale parameterization of the near-source chemistry of BB plumes for use in regional and global air quality models. The parameterization takes inputs from the host model, such as solar zenith angle, temperature, and fire fuel type, and calculates enhancement ratios of O3, NOx, PAN, aerosol nitrate, and other NOy species, as well as organic aerosol (OA). We will present results from the ASP-based BB parameterization as well as its implementation into the global atmospheric composition model GEOS-Chem for the SEAC4RS campaign.

  8. Synthesis of a Two-Dimensional Covalent Organic Monolayer through Dynamic Imine Chemistry at the Air/Water Interface.

    PubMed

    Dai, Wenyang; Shao, Feng; Szczerbiński, Jacek; McCaffrey, Ryan; Zenobi, Renato; Jin, Yinghua; Schlüter, A Dieter; Zhang, Wei

    2016-01-01

    A two-dimensional covalent organic monolayer was synthesized from simple aromatic triamine and dialdehyde building blocks by dynamic imine chemistry at the air/water interface (Langmuir-Blodgett method). The obtained monolayer was characterized by optical microscopy, scanning electron microscopy, and atomic force microscopy, which unambiguously confirmed the formation of a large (millimeter range), unimolecularly thin aromatic polyimine sheet. The imine-linked chemical structure of the obtained monolayer was characterized by tip-enhanced Raman spectroscopy, and the peak assignment was supported by spectra simulated by density functional theory. Given the modular nature and broad substrate scope of imine formation, the work reported herein opens up many new possibilities for the synthesis of customizable 2D polymers and systematic studies of their structure-property relationships.

  9. VALMET: a valley air pollution model. Final report. Revision 1

    SciTech Connect

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

    1985-04-01

    An air quality model is described for predicting air pollution concentrations in deep mountain valleys arising from nocturnal down-valley transport and diffusion of an elevated pollutant plume, and the fumigation of the plume on the valley floor and sidewalls after sunrise. Included is a technical description of the model, a discussion of the model's applications, the required model inputs, sample calculations and model outputs, and a full listing of the FORTRAN computer program. 55 refs., 27 figs., 6 tabs.

  10. Application of ion chemistry and the SIFT technique to the quantitative analysis of trace gases in air and on breath

    NASA Astrophysics Data System (ADS)

    Smith, David; Španěl, Patrik

    . These results and those for banana and onion vapours and butane/air flame forcibly demonstrate the value and the scope of our Sift ion chemistry approach to the analysis of very complex gas mixtures, and that this method is accurately quantitative if the appropriate ion chemistry is properly understood.

  11. Experiments probing the influence of air exchange rates on secondary organic aerosols derived from indoor chemistry

    NASA Astrophysics Data System (ADS)

    Weschler, Charles J.; Shields, Helen C.

    Reactions between ozone and terpenes have been shown to increase the concentrations of submicron particles in indoor settings. The present study was designed to examine the influence of air exchange rates on the concentrations of these secondary organic aerosols as well as on the evolution of their particle size distributions. The experiments were performed in a manipulated office setting containing a constant source of d-limonene and an ozone generator that was remotely turned "on" or "off" at 6 h intervals. The particle number concentrations were monitored using an optical particle counter with eight-channels ranging from 0.1-0.2 to>2.0 μm diameter. The air exchange rates during the experiments were either high (working hours) or low (non-working hours) and ranged from 1.6 to>12 h -1, with intermediate exchange rates. Given the emission rates of ozone and d-limonene used in these studies, at an air exchange rate of 1.6 h -1 particle number concentration in the 0.1-0.2 μm size-range peaked 1.2 h after the ozone generator was switched on. In the ensuing 4.8 h particle counts increased in successive size-ranges up to the 0.5-0.7 μm diameter range. At higher air exchange rates, the resulting concentrations of total particles and particle mass (calculated from particle counts) were smaller, and at exchange rates exceeding 12 h -1, no excess particle formation was detectable with the instrument used in this study. Particle size evolved through accretion and, in some cases, coagulation. There was evidence for coagulation among particles in the smallest size-range at low air exchange rates (high particle concentrations) but no evidence of coagulation was apparent at higher air exchange rates (lower particle concentrations). At higher air exchange rates the particle count or size distributions were shifted towards smaller particle diameters and less time was required to achieve the maximum concentration in each of the size-ranges where discernable particle growth

  12. High-Resolution Modelling of Health Impacts from Air Pollution for Denmark using the Integrated Model System EVA

    NASA Astrophysics Data System (ADS)

    Brandt, Jørgen; Andersen, Mikael S.; Bønløkke, Jakob; Christensen, Jesper H.; Hansen, Kaj M.; Hertel, Ole; Im, Ulas; Jensen, Steen S.; Ketzel, Matthias; Nielsen, Ole-Kenneth; Plejdrup, Marlene S.; Sigsgaard, Torben; Geels, Camilla

    2015-04-01

    We have developed an integrated health impact assessment system EVA (Economic Valuation of Air pollution; Brandt et al., 2013a; 2013b), based on the impact-pathway chain, to assess the health impacts and health-related economic externalities of air pollution resulting from specific emission sources or sectors. The system is used to support policymaking with respect to emission control. The EVA system has previously been used to assess the health impacts based on results from a regional model DEHM (the Danish Eulerian Hemispheric Model; Brandt et al., 2012). In this study we have used a coupling of two chemistry transport models to calculate the air pollution concentration at different scales; the DEHM model to calculate the air pollution levels with a resolution down to 5.6 km x 5.6 km and the UBM model (Urban Background Model ; Berkowicz, 2000; Brandt et al., 2001) to further calculate the air pollution at 1 km x 1 km resolution for Denmark using results from DEHM as boundary conditions. Both the emission data based on the SPREAD model (Plejdrup and Gyldenkærne, 2011) as well as the population density has been represented in the model system with the same high resolution. The new developments of the integrated model system will be presented as well as results for health impacts and related external costs over the years 2006-2014 for Denmark. Furthermore, a sensitivity study of the health impact using coarse and fine resolutions in the model system has been carried out to evaluate the effect of improved description of the geographical population distribution with respect to location of local emissions. References Berkowicz, R., 2000. A Simple Model for Urban Background Pollution. Environmental Monitoring and Assessment, 65, 1/2, 259-267. Brandt, J., J. H. Christensen, L. M. Frohn, F. Palmgren, R. Berkowicz and Z. Zlatev, 2001: "Operational air pollution forecasts from European to local scale". Atmospheric Environment, Vol. 35, Sup. No. 1, pp. S91-S98, 2001 Brandt

  13. What is Air? A Standard Model for Combustion Simulations

    SciTech Connect

    Cloutman, L D

    2001-08-01

    Most combustion devices utilize air as the oxidizer. Thus, reactive flow simulations of these devices require the specification of the composition of air as part of the physicochemical input. A mixture of only oxygen and nitrogen often is used, although in reality air is a more complex mixture of somewhat variable composition. We summarize some useful parameters describing a standard model of dry air. Then we consider modifications to include water vapor for creating the desired level of humidity. The ''minor'' constituents of air, especially argon and water vapor, can affect the composition by as much as about 5 percent in the mole fractions.

  14. Multiscale Modeling of Chemistry in Water: Are We There Yet?

    PubMed

    Bulo, Rosa E; Michel, Carine; Fleurat-Lessard, Paul; Sautet, Philippe

    2013-12-10

    This paper critically evaluates the state of the art in combined quantum mechanical/molecular mechanical (QM/MM) approaches to the computational description of chemistry in water and supplies guidelines for the setup of customized multiscale simulations of aqueous processes. We differentiate between structural and dynamic performance, since some tasks, e.g., the reproduction of NMR or UV-vis spectra, require only structural accuracy, while others, i.e., reaction mechanisms, require accurate dynamic data as well. As a model system for aqueous solutions in general, the approaches were tested on a QM water cluster in an environment of MM water molecules. The key difficulty is the description of the possible diffusion of QM molecules into the MM region and vice versa. The flexible inner region ensemble separator (FIRES) approach constrains QM solvent molecules within an active (QM) region. Sorted adaptive partitioning (SAP), difference-based adaptive solvation (DAS), and buffered-force (BF) are all adaptive approaches that use a buffer zone in which solvent molecules gradually adapt from QM to MM (or vice versa). The costs of SAP and DAS are relatively high, while BF is fast but sacrifices conservation of both energy and momentum. Simulations in the limit of an infinitely small buffer zone, where DAS and SAP become equivalent, are discussed as well and referred to as ABRUPT. The best structural accuracy is obtained with DAS, BF, and ABRUPT, all three of similar quality. FIRES performs very well for dynamic properties localized deep within the QM region. By means of elimination DAS emerges as the best overall compromise between structural and dynamic performance. Eliminating the buffer zone (ABRUPT) improves efficiency and still leads to surprisingly good results. While none of the many new flavors are perfect, all together this new field already allows accurate description of a wide range of structural and dynamic properties of aqueous solutions.

  15. Reducing Uncertainty in Chemistry Climate Model Predictions of Stratospheric Ozone

    NASA Technical Reports Server (NTRS)

    Douglass, A. R.; Strahan, S. E.; Oman, L. D.; Stolarski, R. S.

    2014-01-01

    Chemistry climate models (CCMs) are used to predict the future evolution of stratospheric ozone as ozone-depleting substances decrease and greenhouse gases increase, cooling the stratosphere. CCM predictions exhibit many common features, but also a broad range of values for quantities such as year of ozone-return-to-1980 and global ozone level at the end of the 21st century. Multiple linear regression is applied to each of 14 CCMs to separate ozone response to chlorine change from that due to climate change. We show that the sensitivity of lower atmosphere ozone to chlorine change deltaO3/deltaCly is a near linear function of partitioning of total inorganic chlorine (Cly) into its reservoirs; both Cly and its partitioning are controlled by lower atmospheric transport. CCMs with realistic transport agree with observations for chlorine reservoirs and produce similar ozone responses to chlorine change. After 2035 differences in response to chlorine contribute little to the spread in CCM results as the anthropogenic contribution to Cly becomes unimportant. Differences among upper stratospheric ozone increases due to temperature decreases are explained by differences in ozone sensitivity to temperature change deltaO3/deltaT due to different contributions from various ozone loss processes, each with their own temperature dependence. In the lower atmosphere, tropical ozone decreases caused by a predicted speed-up in the Brewer-Dobson circulation may or may not be balanced by middle and high latitude increases, contributing most to the spread in late 21st century predictions.

  16. Understanding differences in chemistry climate model projections of stratospheric ozone

    NASA Astrophysics Data System (ADS)

    Douglass, A. R.; Strahan, S. E.; Oman, L. D.; Stolarski, R. S.

    2014-04-01

    Chemistry climate models (CCMs) are used to project future evolution of stratospheric ozone as concentrations of ozone-depleting substances (ODSs) decrease and greenhouse gases increase, cooling the stratosphere. CCM projections exhibit not only many common features but also a broad range of values for quantities such as year of ozone return to 1980 and global ozone level at the end of the 21st century. Multiple linear regression is applied to each of 14 CCMs to separate ozone response to ODS concentration change from that due to climate change. We show that the sensitivity of lower stratospheric ozone to chlorine change ΔO3/ΔCly is a near-linear function of partitioning of total inorganic chlorine (Cly) into its reservoirs; both Cly and its partitioning are largely controlled by lower stratospheric transport. CCMs with best performance on transport diagnostics agree with observations for chlorine reservoirs and produce similar ozone responses to chlorine change. After 2035, differences in ΔO3/ΔCly contribute little to the spread in CCM projections as the anthropogenic contribution to Cly becomes unimportant. Differences among upper stratospheric ozone increases due to temperature decreases are explained by differences in ozone sensitivity to temperature change ΔO3/ΔT due to different contributions from various ozone loss processes, each with its own temperature dependence. Ozone decrease in the tropical lower stratosphere caused by a projected speedup in the Brewer-Dobson circulation may or may not be balanced by ozone increases in the middle- and high-latitude lower stratosphere and upper troposphere. This balance, or lack thereof, contributes most to the spread in late 21st century projections.

  17. Understanding Differences in Chemistry Climate Model Projections of Stratospheric Ozone

    NASA Technical Reports Server (NTRS)

    Douglass, A. R.; Strahan, S. E.; Oman, L. D.; Stolarski, R. S.

    2014-01-01

    Chemistry climate models (CCMs) are used to project future evolution of stratospheric ozone as concentrations of ozone-depleting substances (ODSs) decrease and greenhouse gases increase, cooling the stratosphere. CCM projections exhibit not only many common features but also a broad range of values for quantities such as year of ozone return to 1980 and global ozone level at the end of the 21st century. Multiple linear regression is applied to each of 14 CCMs to separate ozone response to ODS concentration change from that due to climate change. We show that the sensitivity of lower stratospheric ozone to chlorine change Delta Ozone/Delta inorganic chlorine is a near-linear function of partitioning of total inorganic chlorine into its reservoirs; both inorganic chlorine and its partitioning are largely controlled by lower stratospheric transport. CCMs with best performance on transport diagnostics agree with observations for chlorine reservoirs and produce similar ozone responses to chlorine change. After 2035, differences in Delta Ozone/Delta inorganic chlorine contribute little to the spread in CCM projections as the anthropogenic contribution to inorganic chlorine becomes unimportant. Differences among upper stratospheric ozone increases due to temperature decreases are explained by differences in ozone sensitivity to temperature change Delta Ozone/Delta T due to different contributions from various ozone loss processes, each with its own temperature dependence. Ozone decrease in the tropical lower stratosphere caused by a projected speedup in the Brewer-Dobson circulation may or may not be balanced by ozone increases in the middle- and high-latitude lower stratosphere and upper troposphere. This balance, or lack thereof, contributes most to the spread in late 21st century projections.

  18. Multi-instrumental satellite ozone observations in the UTLS: evaluation of ozone data assimilation studies and chemistry transport model results

    NASA Astrophysics Data System (ADS)

    Yudin, V. A.; Lamarque, J.; Kinnison, D.; Gille, J. C.; Nardi, B.; Khosravi, R.

    2008-05-01

    In this study we will overview and compare the available global research satellite ozone retrievals in the Upper Troposphere Lower Stratosphere (UTLS) for three latest Arctic winters (20006-2008). During these winters the High Resolution Dynamics Limb Sounder (HIRDLS) on EOS Aura observe thin layers of air with low ozone injected into the mid-latitude lowermost stratosphere from tropics. Measured ozone amounts by Microwave Limb Sounder (MLS) confirm the locations and horizontal width of these tropical air intrusions. The ozone retrievals from nadir-viewing instruments (AIRS and TES) cannot adequately resolve these tracer transport signatures due to crude vertical probing of UTLS layers. The challenges of simultaneous assimilation of multi-instrumental ozone data in the chemistry-transport models (CTM) driven by meteorological analyses will be discussed. In particular, the role of unique scale-consistent vertical and horizontal sampling of UTLS by HIRDLS will be highlighted by ozone data assimilation studies in the MOZART-GEOS5 CTM. The data assimilation results and ozone data (OMI, MLS, TES) will be compared with the reported operational ozone data assimilation products. The year-to-year ozone variations in the extratropical UTLS will be reported for analyzed Arctic winters. It is emphasized that the scale-consistent assimilation of HIRDLS and MLS constituent data will provide a useful framework for evaluation of transport and mixing properties in chemistry-climate studies.

  19. High-Latitude Stratospheric Sensitivity to QBO Width in a Chemistry-Climate Model with Parameterized Ozone Chemistry

    NASA Technical Reports Server (NTRS)

    Hurwitz, M. M.; Braesicke, P.; Pyle, J. A.

    2010-01-01

    In a pair of idealized simulations with a simplified chemistry-climate model, the sensitivity of the wintertime Arctic stratosphere to variability in the width of the quasi-biennial oscillation (QBO) is assessed. The width of the QBO appears to have equal influence on the Arctic stratosphere as does the phase (i.e. the Holton-Tan mechanism). In the model, a wider QBO acts like a preferential shift toward the easterly phase of the QBO, where zonal winds at 60 N tend to be relatively weaker, while 50 hPa geopotential heights and polar ozone values tend to be higher.

  20. 77 FR 4808 - Conference on Air Quality Modeling

    Federal Register 2010, 2011, 2012, 2013, 2014

    2012-01-31

    ... AGENCY Conference on Air Quality Modeling AGENCY: U.S. Environmental Protection Agency (EPA). ACTION: Notice of conference. SUMMARY: The EPA will be hosting the Tenth Conference on Air Quality Modeling on...; suggest alternatives and substitute language for your requested changes. Describe any assumptions...

  1. THE ATMOSPHERIC MODEL EVALUATION TOOL (AMET); AIR QUALITY MODULE

    EPA Science Inventory

    This presentation reviews the development of the Atmospheric Model Evaluation Tool (AMET) air quality module. The AMET tool is being developed to aid in the model evaluation. This presentation focuses on the air quality evaluation portion of AMET. Presented are examples of the...

  2. DEVELOPMENT AND ANALYSIS OF AIR QUALITY MODELING SIMULATIONS FOR HAZARDOUS AIR POLLUTANTS

    EPA Science Inventory

    The concentrations of five hazardous air pollutants were simulated using the Community Multi Scale Air Quality (CMAQ) modeling system. Annual simulations were performed over the continental United States for the entire year of 2001 to support human exposure estimates. Results a...

  3. The contrast model method for the thermodynamical calculation of air-air wet heat exchanger

    NASA Astrophysics Data System (ADS)

    Yuan, Xiugan; Mei, Fang

    1989-02-01

    The 'contrast model' method thermodynamic calculation of air-air crossflow wet heat exchangers with initial air condensation is presented. Contrast-model equations are derived from the actual heat exchanger equations as well as imaginary ones; it is then possible to proceed to a proof that the enthalpy efficiency of the contrast model equations is similar to the temperature efficiency of the dry heat exchanger. Conditions are noted under which it becomes possible to unify thermodynamic calculations for wet and dry heat exchangers.

  4. Subalpine Pyrenees received higher nitrogen deposition than predicted by EMEP and CHIMERE chemistry-transport models.

    PubMed

    Boutin, Marion; Lamaze, Thierry; Couvidat, Florian; Pornon, André

    2015-08-10

    Deposition of reactive nitrogen (N) from the atmosphere is expected to be the third greatest driver of biodiversity loss by the year 2100. Chemistry-transport models are essential tools to estimate spatially explicit N deposition but the reliability of their predictions remained to be validated in mountains. We measured N deposition and air concentration over the subalpine Pyrenees. N deposition was found to range from 797 to 1,463 mg N m(-2) year(-1). These values were higher than expected from model predictions, especially for nitrate, which exceeded the estimations of EMEP by a factor of 2.6 and CHIMERE by 3.6. Our observations also displayed a reversed reduced-to-oxidized ratio in N deposition compared with model predictions. The results highlight that the subalpine Pyrenees are exposed to higher levels of N deposition than expected according to standard predictions and that these levels exceed currently recognized critical loads for most high-elevation habitats. Our study reveals a need to improve the evaluation of N deposition in mountains which are home to a substantial and original part of the world's biodiversity.

  5. Subalpine Pyrenees received higher nitrogen deposition than predicted by EMEP and CHIMERE chemistry-transport models

    PubMed Central

    Boutin, Marion; Lamaze, Thierry; Couvidat, Florian; Pornon, André

    2015-01-01

    Deposition of reactive nitrogen (N) from the atmosphere is expected to be the third greatest driver of biodiversity loss by the year 2100. Chemistry-transport models are essential tools to estimate spatially explicit N deposition but the reliability of their predictions remained to be validated in mountains. We measured N deposition and air concentration over the subalpine Pyrenees. N deposition was found to range from 797 to 1,463 mg N m−2 year−1. These values were higher than expected from model predictions, especially for nitrate, which exceeded the estimations of EMEP by a factor of 2.6 and CHIMERE by 3.6. Our observations also displayed a reversed reduced-to-oxidized ratio in N deposition compared with model predictions. The results highlight that the subalpine Pyrenees are exposed to higher levels of N deposition than expected according to standard predictions and that these levels exceed currently recognized critical loads for most high-elevation habitats. Our study reveals a need to improve the evaluation of N deposition in mountains which are home to a substantial and original part of the world’s biodiversity. PMID:26255956

  6. Assimilation of surface NO2 and O3 observations into the SILAM chemistry transport model

    NASA Astrophysics Data System (ADS)

    Vira, J.; Sofiev, M.

    2015-02-01

    This paper describes the assimilation of trace gas observations into the chemistry transport model SILAM (System for Integrated modeLling of Atmospheric coMposition) using the 3D-Var method. Assimilation results for the year 2012 are presented for the prominent photochemical pollutants ozone (O3) and nitrogen dioxide (NO2). Both species are covered by the AirBase observation database, which provides the observational data set used in this study. Attention was paid to the background and observation error covariance matrices, which were obtained primarily by the iterative application of a posteriori diagnostics. The diagnostics were computed separately for 2 months representing summer and winter conditions, and further disaggregated by time of day. This enabled the derivation of background and observation error covariance definitions, which included both seasonal and diurnal variation. The consistency of the obtained covariance matrices was verified using χ2 diagnostics. The analysis scores were computed for a control set of observation stations withheld from assimilation. Compared to a free-running model simulation, the correlation coefficient for daily maximum values was improved from 0.8 to 0.9 for O3 and from 0.53 to 0.63 for NO2.

  7. Multi-scale modeling of urban air pollution: development of a Street-in-Grid model

    NASA Astrophysics Data System (ADS)

    Kim, Youngseob; Wu, You; Seigneur, Christian; Roustan, Yelva

    2016-04-01

    A new multi-scale model of urban air pollution is presented. This model combines a chemical-transport model (CTM) that includes a comprehensive treatment of atmospheric chemistry and transport at spatial scales greater than 1 km and a street-network model that describes the atmospheric concentrations of pollutants in an urban street network. The street-network model is based on the general formulation of the SIRANE model and consists of two main components: a street-canyon component and a street-intersection component. The street-canyon component calculates the mass transfer velocity at the top of the street canyon (roof top) and the mean wind velocity within the street canyon. The estimation of the mass transfer velocity depends on the intensity of the standard deviation of the vertical velocity at roof top. The effect of various formulations of this mass transfer velocity on the pollutant transport at roof-top level is examined. The street-intersection component calculates the mass transfer from a given street to other streets across the intersection. These mass transfer rates among the streets are calculated using the mean wind velocity calculated for each street and are balanced so that the total incoming flow rate is equal to the total outgoing flow rate from the intersection including the flow between the intersection and the overlying atmosphere at roof top. In the default option, the Leighton photostationary cycle among ozone (O3) and nitrogen oxides (NO and NO2) is used to represent the chemical reactions within the street network. However, the influence of volatile organic compounds (VOC) on the pollutant concentrations increases when the nitrogen oxides (NOx) concentrations are low. To account for the possible VOC influence on street-canyon chemistry, the CB05 chemical kinetic mechanism, which includes 35 VOC model species, is implemented in this street-network model. A sensitivity study is conducted to assess the uncertainties associated with the use of

  8. Bioorganic First: A New Model for the College Chemistry Curriculum

    NASA Astrophysics Data System (ADS)

    Reingold, I. David

    2001-07-01

    This commentary describes a new approach to the college chemistry curriculum, one that acknowledges that most of the students in the class are more interested in the life sciences than in chemistry. The curriculum is appropriate for both majors and nonmajors. It begins with an organic course that emphasizes connections to biology but leaves out some of the more esoteric topics of sophomore organic chemistry. Sophomore year continues with the more physical material that is traditionally taught to freshmen, but at a higher level. There is a junior-level course that fills in the organic material missing from the freshman course, but is now taught only to those who will need it. The article describes these courses, documents the success of the approach, and points out some of the problems associated with it.

  9. Organic chemistry in the atmosphere. [laboratory modeling of Titan atmosphere

    NASA Technical Reports Server (NTRS)

    Sagan, C.

    1974-01-01

    The existence of an at least moderately complex organic chemistry on Titan is stipulated based on clear evidence of methane, and at least presumptive evidence of hydrogen in its atmosphere. The ratio of methane to hydrogen is the highest of any atmosphere in the solar system. Irradiation of hydrogen/methane mixtures produces aromatic and aliphatic hydrocarbons. A very reasonable hypothesis assumes that the red cloud cover of Titan is made of organic chemicals. Two-carbon hydrocarbons experimentally produced from irradiated mixtures of methane, ammonia, water, and hydrogen bear out the possible organic chemistry of the Titanian environment.

  10. Bayesian Analysis of a Reduced-Form Air Quality Model

    EPA Science Inventory

    Numerical air quality models are being used for assessing emission control strategies for improving ambient pollution levels across the globe. This paper applies probabilistic modeling to evaluate the effectiveness of emission reduction scenarios aimed at lowering ground-level oz...

  11. INTERCOMPARISON OF ALTERNATIVE VEGETATION DATABASES FOR REGIONAL AIR QUALITY MODELING

    EPA Science Inventory

    Vegetation cover data are used to characterize several regional air quality modeling processes, including the calculation of heat, moisture, and momentum fluxes with the Mesoscale Meteorological Model (MM5) and the estimate of biogenic volatile organic compound and nitric oxide...

  12. pH at the Air-Ice Interface: Connections to Halogen Activation Chemistry

    NASA Astrophysics Data System (ADS)

    Wren, S. N.; Abbatt, J.; Donaldson, D. J.

    2014-12-01

    Halogen activation - the conversion of relatively inert sea-salt derived halides, into reactive halogen species - has significant implications for perturbing the oxidative capacity of the boundary layer, as well as for mercury oxidation. Developing a good, mechanistic understanding of halogen activation chemistry - and particularly its pH dependence - requires knowledge of surface pH. Here we described the development and use of a surface-sensitive spectroscopic approach to investigate pH at frozen surfaces. The approach, which involves glancing-angle laser-induced fluorescence in conjunction with pH-sensitive fluorescent dyes (acridine and harmine), was used to study pH at frozen surfaces following the deposition of gas phase acids or bases. We demonstrate that frozen 'pure water' and frozen 'salt water' surfaces exhibit different responses. The responses are consistent with the presence of a chemically unique, disordered region at the frozen 'pure water' surface and the presence of liquid brine at the frozen 'salt water' surface. Significantly, we show that a frozen sea water surface is resistant to changes in pH, suggesting that some buffering capacity is maintained upon freezing. Finally the pH dependence of bromine and chlorine activation from artificial saline snow is presented. Bromine release is found to depend less strongly on pre-freezing snow pH, but the release of both species is favoured for low pre-freezing pH values. In the context of these pH and halogen activation studies, the potential importance of various frozen sea ice substrates for promoting halogen activation chemistry will be discussed.

  13. Atmospheric Chemistry Measurements in Schools and Outreach Activities with Low-cost Air Quality Sensors

    NASA Astrophysics Data System (ADS)

    Fleming, Z.; Monks, P. S.; McKenzie, K.

    2014-12-01

    The increasing range of low cost air quality sensors entering the market-place or being developed in-house in the last couple of years has led to many possibilities for using these instruments for public outreach activities or citizen science projects. A range of instruments sent out into local schools for the children to interpret and analyse the data and put the air quality in their area into context. A teaching package with tutorials has been developed to bring the data to life and link in with curriculum.The instruments have also been positioned around the city of Leicester in the UK to help understand the spatial variations in air quality and to assess the impact of retro-fitting buses on a busy bus route. The data is easily accessible online on a near real time basis and the various instruments can be compared with others around the country or the world from classrooms around the world.We will give an overview of the instrumentation with a comparison with commercial and cutting edge research instrumentation, the type of activities that were carried out and the public outreach forums where the data can be used.

  14. Chemistry and dynamics of the Arctic winter 2015/2016: Simulations with the Chemistry-Climate Model EMAC

    NASA Astrophysics Data System (ADS)

    Khosrawi, Farahnaz; Kirner, Ole; Sinnhuber, Bjoern-Martin; Ruhnke, Roland; Hoepfner, Michael; Woiwode, Wolfgang; Oelhaf, Hermann; Santee, Michelle L.; Manney, Gloria L.; Froidevaux, Lucien; Murtagh, Donal; Braesicke, Peter

    2016-04-01

    Model simulations of the Arctic winter 2015/2016 were performed with the atmospheric chemistry-climate model ECHAM5/MESSy Atmospheric Chemistry (EMAC) for the POLSTRACC (Polar Stratosphere in a Changing Climate) project. The POLSTRACC project is a HALO mission (High Altitude and LOng Range Research Aircraft) that aims to investigate the structure, composition and evolution of the Arctic Upper Troposphere Lower Stratosphere (UTLS) in a changing climate. Especially, the chemical and physical processes involved in Arctic stratospheric ozone depletion, transport and mixing processes in the UTLS at high latitudes, polar stratospheric clouds as well as cirrus clouds are investigated. The model simulations were performed with a resolution of T42L90, corresponding to a quadratic Gaussian grid of approximately 2.8°× 2.8° degrees in latitude and longitude, and 90 vertical layers from the surface up to 0.01 hPa (approx. 80 km). A Newtonian relaxation technique of the prognostic variables temperature, vorticity, divergence and surface pressure towards ECMWF data was applied above the boundary layer and below 10 hPa, in order to nudge the model dynamics towards the observed meteorology. During the Arctic winter 2015/2016 a stable vortex formed in early December, with a cold pool where temperatures reached below the Nitric Acid Trihydrate (NAT) existence temperature of 195 K, thus allowing Polar Stratospheric Clouds (PSCs) to form. The early winter has been exceptionally cold and satellite observations indicate that sedimenting PSC particles have lead to denitrification as well as dehydration of stratospheric layers. In this presentation an overview of the chemistry and dynamics of the Arctic winter 2015/2016 as simulated with EMAC will be given and comparisons to satellite observations such as e.g. Aura/MLS and Odin/SMR will be shown.

  15. Air-chemistry studies over the Gulf of Mexico: a bilateral scientific cooperative project between the United States of America and the United States of Mexico. Technical memo

    SciTech Connect

    Parungo, F.; Miller, J.

    1988-02-01

    This report documents the scientific research of a bilateral cooperative project between the United States of America and The United States of America. In 1986 scientists from both nations joined a research cruise in the Gulf of Mexico to investigate the air chemistry over the water that the two nations share. Emphases were placed on natural air quality, anthropogenic air pollution, acid rain, air-sea-land exchanges of gases and aerosols. The investigation included in-situ measurements and post-cruise laboratory analyses. Chemical, physical, meteorological, and oceanographic analyses were conducted to survey temporal and spatial variations of diverse parameters throughout the Gulf. The data sets were analyzed, interpreted, and intercorrelated. The results show that during the cruise (20 July-22 August), the large-scale air trajectories were easterly from the Caribbean Sea at all levels; however, the Gulf air measured was highly polluted in general.

  16. The chemistry influencing ODEs in the Polar Boundary Layer in spring: a model study

    NASA Astrophysics Data System (ADS)

    Piot, M.; von Glasow, R.

    2008-04-01

    Near-total depletions of ozone have been observed in the Arctic spring since the mid 1980s. The autocatalytic cycles involving reactive halogens are now recognized to be of main importance for Ozone Depletion Events (ODEs) in the Polar Boundary Layer (PBL). We present sensitivity studies using the model MISTRA in the box-model mode on the influence of chemical species on these ozone depletion processes. In order to test the sensitivity of the chemistry under polar conditions, we compared base runs undergoing fluxes of either Br2, BrCl, or Cl2 to induce ozone depletions, with similar runs including a modification of the chemical conditions. The role of HCHO, H2O2, DMS, Cl2, C2H4, C2H6, HONO, NO2, and RONO2 was investigated. Cases with elevated mixing ratios of HCHO, H2O2, DMS, Cl2, and HONO induced a shift in bromine speciation from Br/BrO to HOBr/HBr, while high mixing ratios of C2H6 induced a shift from HOBr/HBr to Br/BrO. Cases with elevated mixing ratios of HONO, NO2, and RONO2 induced a shift to BrNO2/BrONO2. The shifts from Br/BrO to HOBr/HBr accelerated the aerosol debromination, but also increased the total amount of deposited bromine at the surface (mainly via increased deposition of HOBr). These shifts to HOBr/HBr also hindered the BrO self-reaction. In these cases, the ozone depletion was slowed down, where increases in H2O2 and HONO had the greatest effect. The tests with increased mixing ratios of C2H4 highlighted the decrease in HOx which reduced the production of HOBr from bromine radicals. In addition, the direct reaction of C2H4 with bromine atoms led to less available reactive bromine. The aerosol debromination was therefore strongly reduced. Ozone levels were highly affected by the chemistry of C2H4. Cl2-induced ozone depletions were found unrealistic compared to field measurements due to the rapid production of CH3O2, HOx, and ROOH which rapidly convert reactive chlorine to HCl in a "chlorine counter-cycle". This counter-cycle efficiently reduces

  17. Experiments in Chemistry: A Model Science Software Tool.

    ERIC Educational Resources Information Center

    Malone, Diana; Tinker, Robert

    1984-01-01

    Describes "Experiments in Chemistry," in which experiments are performed using software and hardware interfaced to the Apple microcomputer's game paddle port. Experiments include temperature, pH electrode, and EMF (cell potential determinations, oxidation-reduction titrations, and precipitation titrations) investigations. (JN)

  18. An Instructional Model for an Individualized Approach to Chemistry.

    ERIC Educational Resources Information Center

    Speroni, Gloria B.

    1983-01-01

    Describes a method used to define major areas in individualizing a high school chemistry course and modules that emphasize competency in investigative process skills, basic concepts, and reading comprehension for each module. Includes flow chart of modules, flow chart of student learning path, and a sample module on electron clouds. (JN)

  19. Teaching Modern Chemistry through "Recurrent Historical Teaching Models"

    ERIC Educational Resources Information Center

    Chamizo, Jose Antonio

    2007-01-01

    Today there are little more of 3 million chemist all over the world producing about 800,000 papers a year. They produce new substances--from some hundreds in 1800 to about 20 million now--the vast majority artificial. This rate is growing quite fast. Once the majority of chemistry teachers all over the world used textbooks as the main (sometimes…

  20. Intercomparisons of AIRS Observations with MERRA Reanalysis and Climate Models

    NASA Astrophysics Data System (ADS)

    Hearty, T. J.; Vollmer, B.; Theobald, M.; Savtchenko, A. K.; Ding, F.; Esfandiari, A. E.; Ostrenga, D.; Bosilovich, M. G.; Fetzer, E.; Tian, B.; Fishbein, E.; Manning, E.; Yue, Q.

    2012-12-01

    We perform intercomparisons among AIRS (Atmospheric Infrared Sounder) observations, MERRA (Modern-Era Retrospective Analysis for Research and Applications) reanalysis, and CMIP5 models. One of the greatest challenges of using satellite observations from Low Earth Orbit (LEO) to evaluate climate models is to account for differences in the sampling. Climate models are sampled on a regular grid with equal increments in time and space while LEO satellite observations are not. Since AIRS is an infrared instrument its sampling is also affected by clouds. Version 6 of the AIRS processing algorithm will have improved accuracy and increased sampling over the Version 5 algorithm. We compare AIRS and MERRA data with identical sampling to assess how well the satellite observations and reanalysis Water Vapor, Temperature, and Clouds agree when they have the same sampling. Since Version 6 of the AIRS processing algorithms also have improved sampling we use MERRA sampled like AIRS to estimate the improvement in the sampling bias between AIRS Version 5 and Version 6 Results. While the uncertainties in the current generation of climate models are larger than the sampling uncertainties, as the models improve more careful intercomparisons will be necessary. Therefore we compare the differences between AIRS observations and CMIP5 Climate Models to assess the significance of the sampling uncertainties.

  1. Modelling of air pressure effects in casting moulds

    NASA Astrophysics Data System (ADS)

    Attar, E.; Homayonifar, P.; Babaei, R.; Asgari, K.; Davami, P.

    2005-09-01

    In the casting process, as a mould is filled with molten metal, air escapes through the vents. Air pressure in the mould cavity has serious effects upon the filling behaviour such as surface profile of the molten metal and filling time. In this project a computational model was developed for calculation of air pressure during the mould filling. A 3D single phase code based on the SOLA-VOF algorithm was used for the prediction of the fluid flow. The ideal gas assumption, conservation of mass equation and Bernoulli law were used for the calculation of air pressure. A new algorithm was developed to interpolate air pressure on the surface cells. The creation of air pressure was correlated with the sizes of the vents and their locations. An experimental test was designed to verify the modelling results. Comparison between the experimental data and simulation results has shown a good agreement.

  2. Modeling, Monitoring and Fault Diagnosis of Spacecraft Air Contaminants

    NASA Technical Reports Server (NTRS)

    Ramirez, W. Fred; Skliar, Mikhail; Narayan, Anand; Morgenthaler, George W.; Smith, Gerald J.

    1996-01-01

    Progress and results in the development of an integrated air quality modeling, monitoring, fault detection, and isolation system are presented. The focus was on development of distributed models of the air contaminants transport, the study of air quality monitoring techniques based on the model of transport process and on-line contaminant concentration measurements, and sensor placement. Different approaches to the modeling of spacecraft air contamination are discussed, and a three-dimensional distributed parameter air contaminant dispersion model applicable to both laminar and turbulent transport is proposed. A two-dimensional approximation of a full scale transport model is also proposed based on the spatial averaging of the three dimensional model over the least important space coordinate. A computer implementation of the transport model is considered and a detailed development of two- and three-dimensional models illustrated by contaminant transport simulation results is presented. The use of a well established Kalman filtering approach is suggested as a method for generating on-line contaminant concentration estimates based on both real time measurements and the model of contaminant transport process. It is shown that high computational requirements of the traditional Kalman filter can render difficult its real-time implementation for high-dimensional transport model and a novel implicit Kalman filtering algorithm is proposed which is shown to lead to an order of magnitude faster computer implementation in the case of air quality monitoring.

  3. A fully coupled regional atmospheric numerical model for integrated air quality and weather forecasting.

    NASA Astrophysics Data System (ADS)

    Freitas, S. R.; Longo, K. M.; Marecal, V.; Pirre, M.; Gmai, T.

    2012-04-01

    A new numerical modelling tool devoted to local and regional studies of atmospheric chemistry from surface to the lower stratosphere designed for both operational and research purposes will be presented. This model is based on the limited-area model CATT-BRAMS (Coupled Aerosol-Tracer Transport model to the Brazilian developments on the Regional Atmospheric Modeling System, Freitas et al. 2009, Longo et al. 2010) which is a meteorological model (BRAMS) including transport processes of gaseous and aerosols (CATT model). BRAMS is a version of the RAMS model (Walko et al. 2000) adapted to better represent tropical and subtropical processes and several new features. CATT-BRAMS has been used operationally at CPTEC (Brazilian Center for Weather Prediction and Climate Studies) since 2003 providing coupled weather and air quality forecast. In the Chemistry-CATT-BRAMS (called hereafter CCATT-BRAMS) a chemical module is fully coupled to the meteorological/tracer transport model CATT-BRAMS. This module includes gaseous chemistry, photochemistry, scavenging and dry deposition. The CCATT-BRAMS model takes advantages of the BRAMS specific development for the tropics/subtropics and of the recent availability of preprocessing tools for chemical mechanisms and of fast codes for photolysis rates. Similarly to BRAMS this model is conceived to run for horizontal resolutions ranging from a few meters to more than a hundred kilometres depending on the chosen scientific objective. In the last decade CCATT-BRAMS has being broadly (or extensively) used for applications mainly over South America, with strong emphasis over the Amazonia area and the main South American megacities. An overview of the model development and main applications will be presented.

  4. Evaluating the Contribution of Natural Variability and Climate Model Response to Uncertainty in Projections of Climate Change Impacts on U.S. Air Quality

    EPA Science Inventory

    We examine the effects of internal variability and model response in projections of climate impacts on U.S. ground-level ozone across the 21st century using integrated global system modeling and global atmospheric chemistry simulations. The impact of climate change on air polluti...

  5. Eight Year Climatologies from Observational (AIRS) and Model (MERRA) Data

    NASA Technical Reports Server (NTRS)

    Hearty, Thomas; Savtchenko, Andrey; Won, Young-In; Theobalk, Mike; Vollmer, Bruce; Manning, Evan; Smith, Peter; Ostrenga, Dana; Leptoukh, Greg

    2010-01-01

    We examine climatologies derived from eight years of temperature, water vapor, cloud, and trace gas observations made by the Atmospheric Infrared Sounder (AIRS) instrument flying on the Aqua satellite and compare them to similar climatologies constructed with data from a global assimilation model, the Modern Era Retrospective-Analysis for Research and Applications (MERRA). We use the AIRS climatologies to examine anomalies and trends in the AIRS data record. Since sampling can be an issue for infrared satellites in low earth orbit, we also use the MERRA data to examine the AIRS sampling biases. By sampling the MERRA data at the AIRS space-time locations both with and without the AIRS quality control we estimate the sampling bias of the AIRS climatology and the atmospheric conditions where AIRS has a lower sampling rate. While the AIRS temperature and water vapor sampling biases are small at low latitudes, they can be more than a few degrees in temperature or 10 percent in water vapor at higher latitudes. The largest sampling biases are over desert. The AIRS and MERRA data are available from the Goddard Earth Sciences Data and Information Services Center (GES DISC). The AIRS climatologies we used are available for analysis with the GIOVANNI data exploration tool. (see, http://disc.gsfc.nasa.gov).

  6. Effects of 10.6-mu Laser Induced Air Chemistry on the Atmospheric Refractive Index.

    PubMed

    Wood, A D; Camac, M; Gerry, E T

    1971-08-01

    Atmospheric absorption of 10.6-mu radiation can either heat or cool the air, depending upon atmospheric conditions. Absorption by CO(2) is essentially from the (100) to the (001) states. The depleted (100) state is rapidly replenished by energy transfer from translation, cooling the atmosphere. The (001) state slowly transfers energy through the N(2) back to translation, eventually heating the atmosphere. Cooling increases the density and index of refraction, and the resulting gradient tends to focus a gaussian beam. This partially offsets the usual heating effects and associated ray divergence.

  7. Simulating Secondary Inorganic Aerosols using the chemistry transport model MOCAGE version R2.15.0

    NASA Astrophysics Data System (ADS)

    Guth, J.; Josse, B.; Marécal, V.; Joly, M.

    2015-04-01

    In this study we develop a Secondary Inorganic Aerosol (SIA) module for the chemistry transport model MOCAGE developed at CNRM. Based on the thermodynamic equilibrium module ISORROPIA II, the new version of the model is evaluated both at the global scale and at the regional scale. The results show high concentrations of secondary inorganic aerosols in the most polluted regions being Europe, Asia and the eastern part of North America. Asia shows higher sulfate concentrations than other regions thanks to emissions reduction in Europe and North America. Using two simulations, one with and the other without secondary inorganic aerosol formation, the model global outputs are compared to previous studies, to MODIS AOD retrievals, and also to in situ measurements from the HTAP database. The model shows a better agreement in all geographical regions with MODIS AOD retrievals when introducing SIA. It also provides a good statistical agreement with in situ measurements of secondary inorganic aerosol composition: sulfate, nitrate and ammonium. In addition, the simulation with SIA gives generally a better agreement for secondary inorganic aerosols precursors (nitric acid, sulfur dioxide, ammonia) in particular with a reduction of the Modified Normalised Mean Bias (MNMB). At the regional scale, over Europe, the model simulation with SIA are compared to the in situ measurements from the EMEP database and shows a good agreement with secondary inorganic aerosol composition. The results at the regional scale are consistent with those obtained with the global simulations. The AIRBASE database was used to compare the model to regulated air quality pollutants being particulate matter, ozone and nitrogen dioxide concentrations. The introduction of the SIA in MOCAGE provides a reduction of the PM2.5 MNMB of 0.44 on a yearly basis and even 0.52 on a three spring months period (March, April, May) when SIA are maximum.

  8. Modeling short-term variability of α-hexachlorocyclohexane in Northern Hemispheric air

    NASA Astrophysics Data System (ADS)

    Hansen, Kaj M.; Christensen, Jesper H.; Brandt, JøRgen; Frohn, Lise M.; Geels, Camilla; SkjøTh, Carsten Ambelas; Li, Yi-Fan

    2008-01-01

    The POP version of the Danish Eulerian Hemispheric Model (DEHM-POP) is a further development of a 3-D dynamic atmospheric chemistry transport model covering the Northern Hemisphere, which was originally developed to study atmospheric transport of conventional air pollutants and other atmospheric constituents (e.g., SOX, heavy metals, and CO2). Four different surface compartments (soil, ocean water, vegetation, and snow) are introduced in DEHM-POP with each compartment including the most dominant dynamic processes determining the exchange between air and the surface type to account for the consecutive cycles of deposition and reemission of persistent organic pollutants (POPs). This model setup makes it possible to study short-term atmospheric variability of POPs, which is exemplified in this paper by a study of the atmospheric variability of α-hexachlorocyclohexane (α-HCH), the major component of the worldwide most used insecticide: technical HCH. Simulated α-HCH air concentrations are evaluated against measurements from 21 monitoring stations within the model domain, and the model is able to predict the annual average concentration as well as the long-term trend for the 1990s. Significant correlations between simulated and measured short-term atmospheric concentrations of α-HCH are also found at the majority of the investigated monitoring stations, which shows that it is possible to resolve the atmospheric variability of POPs using an atmospheric chemistry transport model. Differences between simulated and measured atmospheric α-HCH variability can arise because the measurements may be influenced by local features that are not accounted for in the model with the relatively coarse horizontal resolution and surface description.

  9. Radiation chemistry of salicylic and methyl substituted salicylic acids: Models for the radiation chemistry of pharmaceutical compounds

    NASA Astrophysics Data System (ADS)

    Ayatollahi, Shakiba; Kalnina, Daina; Song, Weihua; Turks, Maris; Cooper, William J.

    2013-11-01

    Salicylic acid and its derivatives are components of many medications and moieties found in numerous pharmaceutical compounds. They have been used as models for various pharmaceutical compounds in pharmacological studies, for the treatment of pharmaceuticals and personal care products (PPCPs), and, reactions with natural organic matter (NOM). In this study, the radiation chemistry of benzoic acid, salicylic acid and four methyl substituted salicylic acids (MSA) is reported. The absolute bimolecular reaction rate constants for hydroxyl radical reaction with benzoic and salicylic acids as well as 3-methyl-, 4-methyl-, 5-methyl-, and 6-methyl-salicylic acid were determined (5.86±0.54)×109, (1.07±0.07)×1010, (7.48±0.17)×109, (7.31±0.29)×109, (5.47±0.25)×109, (6.94±0.10)×109 (M-1 s-1), respectively. The hydrated electron reaction rate constants were measured (3.02±0.10)×109, (8.98±0.27)×109, (5.39±0.21)×109, (4.33±0.17)×109, (4.72±0.15)×109, (1.42±0.02)×109 (M-1 s-1), respectively. The transient absorption spectra for the six model compounds were examined and their role as model compounds for the radiation chemistry of pharmaceuticals investigated.

  10. Improving Air-Conditioner and Heat Pump Modeling

    SciTech Connect

    Winkler, Jon

    2012-03-02

    This presentation describes a new approach to modeling residential air conditioners and heat pumps, which allows users to model systems by specifying only the more readily-available SEER/EER/HSPF-type metrics. Manufacturer data was used to generate full sets of model inputs for over 450 heat pumps and air conditioners. A sensitivity analysis identified which inputs can be safely defaulted “behind-the-scenes” without negatively impacting the reliability of energy simulations.

  11. Improving Air-Conditioner and Heat Pump Modeling (Presentation)

    SciTech Connect

    Winkler, J.

    2012-03-01

    A new approach to modeling residential air conditioners and heat pumps allows users to model systems by specifying only the more readily-available SEER/EER/HSPF-type metrics. Manufacturer data was used to generate full sets of model inputs for over 450 heat pumps and air conditioners. A sensitivity analysis identified which inputs can be safely defaulted 'behind-the-scenes' without negatively impacting the reliability of energy simulations.

  12. A new Geoengineering Model Intercomparison Project (GeoMIP) experiment designed for climate and chemistry models

    DOE PAGES

    Tilmes, S.; Mills, Mike; Niemeier, Ulrike; Schmidt, Hauke; Robock, Alan; Kravitz, Benjamin S.; Lamarque, J. F.; Pitari, G.; English, J. M.

    2015-01-15

    A new Geoengineering Model Intercomparison Project (GeoMIP) experiment "G4 specified stratospheric aerosols" (short name: G4SSA) is proposed to investigate the impact of stratospheric aerosol geoengineering on atmosphere, chemistry, dynamics, climate, and the environment. In contrast to the earlier G4 GeoMIP experiment, which requires an emission of sulfur dioxide (SO₂) into the model, a prescribed aerosol forcing file is provided to the community, to be consistently applied to future model experiments between 2020 and 2100. This stratospheric aerosol distribution, with a total burden of about 2 Tg S has been derived using the ECHAM5-HAM microphysical model, based on a continuous annualmore » tropical emission of 8 Tg SO₂ yr⁻¹. A ramp-up of geoengineering in 2020 and a ramp-down in 2070 over a period of 2 years are included in the distribution, while a background aerosol burden should be used for the last 3 decades of the experiment. The performance of this experiment using climate and chemistry models in a multi-model comparison framework will allow us to better understand the impact of geoengineering and its abrupt termination after 50 years in a changing environment. The zonal and monthly mean stratospheric aerosol input data set is available at https://www2.acd.ucar.edu/gcm/geomip-g4-specified-stratospheric-aerosol-data-set.« less

  13. A new Geoengineering Model Intercomparison Project (GeoMIP) experiment designed for climate and chemistry models

    SciTech Connect

    Tilmes, S.; Mills, Mike; Niemeier, Ulrike; Schmidt, Hauke; Robock, Alan; Kravitz, Benjamin S.; Lamarque, J. F.; Pitari, G.; English, J. M.

    2015-01-15

    A new Geoengineering Model Intercomparison Project (GeoMIP) experiment "G4 specified stratospheric aerosols" (short name: G4SSA) is proposed to investigate the impact of stratospheric aerosol geoengineering on atmosphere, chemistry, dynamics, climate, and the environment. In contrast to the earlier G4 GeoMIP experiment, which requires an emission of sulfur dioxide (SO₂) into the model, a prescribed aerosol forcing file is provided to the community, to be consistently applied to future model experiments between 2020 and 2100. This stratospheric aerosol distribution, with a total burden of about 2 Tg S has been derived using the ECHAM5-HAM microphysical model, based on a continuous annual tropical emission of 8 Tg SO₂ yr⁻¹. A ramp-up of geoengineering in 2020 and a ramp-down in 2070 over a period of 2 years are included in the distribution, while a background aerosol burden should be used for the last 3 decades of the experiment. The performance of this experiment using climate and chemistry models in a multi-model comparison framework will allow us to better understand the impact of geoengineering and its abrupt termination after 50 years in a changing environment. The zonal and monthly mean stratospheric aerosol input data set is available at https://www2.acd.ucar.edu/gcm/geomip-g4-specified-stratospheric-aerosol-data-set.

  14. Recent Advances in WRF Modeling for Air Quality Applications

    EPA Science Inventory

    The USEPA uses WRF in conjunction with the Community Multiscale Air Quality (CMAQ) for air quality regulation and research. Over the years we have added physics options and geophysical datasets to the WRF system to enhance model capabilities especially for extended retrospective...

  15. Experience with turbulence interaction and turbulence-chemistry models at Fluent Inc.

    NASA Technical Reports Server (NTRS)

    Choudhury, D.; Kim, S. E.; Tselepidakis, D. P.; Missaghi, M.

    1995-01-01

    This viewgraph presentation discusses (1) turbulence modeling: challenges in turbulence modeling, desirable attributes of turbulence models, turbulence models in FLUENT, and examples using FLUENT; and (2) combustion modeling: turbulence-chemistry interaction and FLUENT equilibrium model. As of now, three turbulence models are provided: the conventional k-epsilon model, the renormalization group model, and the Reynolds-stress model. The renormalization group k-epsilon model has broadened the range of applicability of two-equation turbulence models. The Reynolds-stress model has proved useful for strongly anisotropic flows such as those encountered in cyclones, swirlers, and combustors. Issues remain, such as near-wall closure, with all classes of models.

  16. Dispersion modeling of selected PAHs in urban air: A new approach combining dispersion model with GIS and passive air sampling

    NASA Astrophysics Data System (ADS)

    Sáňka, Ondřej; Melymuk, Lisa; Čupr, Pavel; Dvorská, Alice; Klánová, Jana

    2014-10-01

    This study introduces a new combined air concentration measurement and modeling approach that we propose can be useful in medium and long term air quality assessment. A dispersion study was carried out for four high molecular weight polycyclic aromatic hydrocarbons (PAHs) in an urban area with industrial, traffic and domestic heating sources. A geographic information system (GIS) was used both for processing of input data as well as visualization of the modeling results. The outcomes of the dispersion model were compared to the results of passive air sampling (PAS). Despite discrepancies between measured and modeled concentrations, an approach combining the two techniques is promising for future air quality assessment. Differences between measured and modeled concentrations, in particular when measured values exceed the modeled concentrations, are indicative of undocumented, sporadic pollutant sources. Thus, these differences can also be useful for assessing and refining emission inventories.

  17. Structural and functional models in molybdenum and tungsten bioinorganic chemistry: description of selected model complexes, present scenario and possible future scopes.

    PubMed

    Majumdar, Amit

    2014-06-28

    A brief description about some selected model complexes in molybdenum and tungsten bioinorganic chemistry is provided. The synthetic strategies involved and their limitations are discussed. Current status of molybdenum and tungsten bioinorganic modeling chemistry is presented briefly and synthetic problems associated therein are analyzed. Possible future directions which may expand the scope of modeling chemistry are suggested.

  18. A Physically Based Model for Air-Lift Pumping

    NASA Astrophysics Data System (ADS)

    FrançOis, Odile; Gilmore, Tyler; Pinto, Michael J.; Gorelick, Steven M.

    1996-08-01

    A predictive, physically based model for pumping water from a well using air injection (air-lift pumping) was developed for the range of flow rates that we explored in a series of laboratory experiments. The goal was to determine the air flow rate required to pump a specific flow rate of water in a given well, designed for in-well air stripping of volatile organic compounds from an aquifer. The model was validated against original laboratory data as well as data from the literature. A laboratory air-lift system was constructed that consisted of a 70-foot-long (21-m-long) pipe, 5.5 inches (14 cm) inside diameter, in which an air line of 1.3 inches (3.3 cm) outside diameter was placed with its bottom at different elevations above the base of the long pipe. Experiments were conducted for different levels of submergence, with water-pumping rates ranging from 5 to 70 gallons/min (0.32-4.4 L/s), and air flow ranging from 7 to 38 standard cubic feet/min (0.2-1.1 m3 STP/min). The theoretical approach adopted in the model was based on an analysis of the system as a one-dimensional two-phase flow problem. The expression for the pressure gradient includes inertial energy terms, friction, and gas expansion versus elevation. Data analysis revealed that application of the usual drift-flux model to estimate the air void fraction is not adequate for the observed flow patterns: either slug or churn flow. We propose a modified drift-flux model that accurately predicts air-lift pumping requirements for a range of conditions representative of in-well air-stripping operations.

  19. Modeling air quality over China: Results from the Panda project

    NASA Astrophysics Data System (ADS)

    Katinka Petersen, Anna; Bouarar, Idir; Brasseur, Guy; Granier, Claire; Xie, Ying; Wang, Lili; Wang, Xuemei

    2015-04-01

    China faces strong air pollution problems related to rapid economic development in the past decade and increasing demand for energy. Air quality monitoring stations often report high levels of particle matter and ozone all over the country. Knowing its long-term health impacts, air pollution became then a pressing problem not only in China but also in other Asian countries. The PANDA project is a result of cooperation between scientists from Europe and China who joined their efforts for a better understanding of the processes controlling air pollution in China, improve methods for monitoring air quality and elaborate indicators in support of European and Chinese policies. A modeling system of air pollution is being setup within the PANDA project and include advanced global (MACC, EMEP) and regional (WRF-Chem, EMEP) meteorological and chemical models to analyze and monitor air quality in China. The poster describes the accomplishments obtained within the first year of the project. Model simulations for January and July 2010 are evaluated with satellite measurements (SCIAMACHY NO2 and MOPITT CO) and in-situ data (O3, CO, NOx, PM10 and PM2.5) observed at several surface stations in China. Using the WRF-Chem model, we investigate the sensitivity of the model performance to emissions (MACCity, HTAPv2), horizontal resolution (60km, 20km) and choice of initial and boundary conditions.

  20. EMSL Science Theme Advisory Panel Workshop - Atmospheric Aerosol Chemistry, Climate Change, and Air Quality

    SciTech Connect

    Baer, Donald R.; Finlayson-Pitts, Barbara J.; Allen, Heather C.; Bertram, Allan K.; Grassian, Vicki H.; Martin, Scot T.; Penner, Joyce E.; Prather, Kimberly; Rasch, Philip J.; Signorell, Ruth; Smith, James N.; Wyslouzil, Barbara; Ziemann, Paul; Dabdub, Donald; Furche, Filipp; Nizkorodov, Sergey; Tobias, Douglas J.; Laskin, Julia; Laskin, Alexander

    2013-07-01

    This report contains the workshop scope and recommendations from the workshop attendees in identifying scientific gaps in new particle formation, growth and properties of particles and reactions in and on particles as well as the laboratory-focused capabilities, field-deployable capabilities and modeling/theory tools along with linking of models to fundamental data.

  1. Lessons from a low-order coupled chemistry meteorology model and applications to a high-dimensional chemical transport model

    NASA Astrophysics Data System (ADS)

    Haussaire, Jean-Matthieu; Bocquet, Marc

    2016-04-01

    Atmospheric chemistry models are becoming increasingly complex, with multiphasic chemistry, size-resolved particulate matter, and possibly coupled to numerical weather prediction models. In the meantime, data assimilation methods have also become more sophisticated. Hence, it will become increasingly difficult to disentangle the merits of data assimilation schemes, of models, and of their numerical implementation in a successful high-dimensional data assimilation study. That is why we believe that the increasing variety of problems encountered in the field of atmospheric chemistry data assimilation puts forward the need for simple low-order models, albeit complex enough to capture the relevant dynamics, physics and chemistry that could impact the performance of data assimilation schemes. Following this analysis, we developped a low-order coupled chemistry meteorology model named L95-GRS [1]. The advective wind is simulated by the Lorenz-95 model, while the chemistry is made of 6 reactive species and simulates ozone concentrations. With this model, we carried out data assimilation experiments to estimate the state of the system as well as the forcing parameter of the wind and the emissions of chemical compounds. This model proved to be a powerful playground giving insights on the hardships of online and offline estimation of atmospheric pollution. Building on the results on this low-order model, we test advanced data assimilation methods on a state-of-the-art chemical transport model to check if the conclusions obtained with our low-order model still stand. References [1] Haussaire, J.-M. and Bocquet, M.: A low-order coupled chemistry meteorology model for testing online and offline data assimilation schemes, Geosci. Model Dev. Discuss., 8, 7347-7394, doi:10.5194/gmdd-8-7347-2015, 2015.

  2. Teaching Chemistry for All Its Worth: The Interaction Between Facts, Ideas, and Language in Lavoisier's and Priestley's Chemistry Practice: The Case of the Study of the Composition of Air

    NASA Astrophysics Data System (ADS)

    de Berg, Kevin

    2014-10-01

    Both Lavoisier and Priestley were committed to the role of experiment and observation in their chemistry practice. According to Lavoisier the physical sciences embody three important ingredients; facts, ideas, and language, and Priestley would not have disagreed with this. Ideas had to be consistent with the facts generated from experiment and observation and language needed to be precise and reflect the known chemistry of substances. While Priestley was comfortable with a moderate amount of hypothesis making, Lavoisier had no time for what he termed theoretical speculation about the fundamental nature of matter and avoided the use of the atomic hypothesis and Aristotle's elements in his Elements of Chemistry. In the preface to this famous work he claims he has good educational reasons for this position. While Priestley and Lavoisier used similar kinds of apparatus in their chemistry practice, they came to their task with completely different worldviews as regards the nature of chemical reactivity. This paper examines these worldviews as practiced in the famous experiment on the composition of air and the implications of this for chemistry education are considered.

  3. A FEDERATED PARTNERSHIP FOR URBAN METEOROLOGICAL AND AIR QUALITY MODELING

    EPA Science Inventory

    Recently, applications of urban meteorological and air quality models have been performed at resolutions on the order of km grid sizes. This necessitated development and incorporation of high resolution landcover data and additional boundary layer parameters that serve to descri...

  4. Incorporating principal component analysis into air quality model evaluation

    EPA Science Inventory

    The efficacy of standard air quality model evaluation techniques is becoming compromised as the simulation periods continue to lengthen in response to ever increasing computing capacity. Accordingly, the purpose of this paper is to demonstrate a statistical approach called Princi...

  5. The Learner Characteristics, Features of Desktop 3D Virtual Reality Environments, and College Chemistry Instruction: A Structural Equation Modeling Analysis

    ERIC Educational Resources Information Center

    Merchant, Zahira; Goetz, Ernest T.; Keeney-Kennicutt, Wendy; Kwok, Oi-man; Cifuentes, Lauren; Davis, Trina J.

    2012-01-01

    We examined a model of the impact of a 3D desktop virtual reality environment on the learner characteristics (i.e. perceptual and psychological variables) that can enhance chemistry-related learning achievements in an introductory college chemistry class. The relationships between the 3D virtual reality features and the chemistry learning test as…

  6. Effects of '"Environmental Chemistry" Elective Course via Technology-Embedded Scientific Inquiry Model on Some Variables

    ERIC Educational Resources Information Center

    Çalik, Muammer; Özsevgeç, Tuncay; Ebenezer, Jazlin; Artun, Hüseyin; Küçük, Zeynel

    2014-01-01

    The purpose of this study is to examine the effects of "environmental chemistry" elective course via Technology-Embedded Scientific Inquiry (TESI) model on senior science student teachers' (SSSTs) conceptions of environmental chemistry concepts/issues, attitudes toward chemistry, and technological pedagogical content knowledge…

  7. A modelling study of the atmospheric chemistry of DMS using the global model, STOCHEM-CRI

    NASA Astrophysics Data System (ADS)

    Khan, M. A. H.; Gillespie, S. M. P.; Razis, B.; Xiao, P.; Davies-Coleman, M. T.; Percival, C. J.; Derwent, R. G.; Dyke, J. M.; Ghosh, M. V.; Lee, E. P. F.; Shallcross, D. E.

    2016-02-01

    The tropospheric chemistry of dimethylsulfide (DMS) is investigated using a global three-dimensional chemical transport model, STOCHEM with the CRIv2-R5 chemistry scheme. The tropospheric distribution of DMS and its removal at the surface by OH abstraction, OH addition, NO3 oxidation, and BrO oxidation is modelled. The study shows that the lifetime and global burden of DMS is ca. 1.2 days and 98 Gg S, respectively. Inclusion of BrO oxidation resulted in a reduction of the lifetime (1.0 day) and global burden (83 Gg S) of DMS showing that this reaction is important in the DMS budget. The percentage contribution of BrO oxidation to the total removal of DMS is found to be only 7.9% that is considered a lower limit because the study does not include an inorganic source of bromine from sea-salt. BrO oxidation contributed significantly in the high latitudes of the southern hemisphere (SH). Inclusion of DMS removal by Cl2 showed that potentially a large amount of DMS is removed via this reaction specifically in the remote SH oceans, depending on the flux of Cl2 from the Southern Ocean. Model DMS levels are evaluated against measurement data from six different sites around the globe. The model predicted the correct seasonal cycle for DMS at all locations and correlated well with measurement data for most of the periods.

  8. What Can the Bohr-Sommerfeld Model Show Students of Chemistry in the 21st Century?

    ERIC Educational Resources Information Center

    Niaz, Mansoor; Cardellini, Liberato

    2011-01-01

    Bohr's model of the atom is considered to be important by general chemistry textbooks. A shortcoming of this model was that it could not explain the spectra of atoms containing more than one electron. To increase the explanatory power of the model, Sommerfeld hypothesized the existence of elliptical orbits. This study aims to elaborate a framework…

  9. Secondary Students' Mental Models of Atoms and Molecules: Implications for Teaching Chemistry.

    ERIC Educational Resources Information Center

    Harrison, Allan G.; Treagust, David F.

    1996-01-01

    Examines the reasoning behind views of atoms and molecules held by students (n=48) and investigates how mental models may assist or hamper further instruction in chemistry. Reports that students prefer models of atoms and molecules that depict them as discrete, concrete structures. Recommends that teachers develop student modeling skills and…

  10. Global Modeling of Tropospheric Chemistry with Assimilated Meteorology: Model Description and Evaluation

    NASA Technical Reports Server (NTRS)

    Bey, Isabelle; Jacob, Daniel J.; Yantosca, Robert M.; Logan, Jennifer A.; Field, Brendan D.; Fiore, Arlene M.; Li, Qin-Bin; Liu, Hong-Yu; Mickley, Loretta J.; Schultz, Martin G.

    2001-01-01

    We present a first description and evaluation of GEOS-CHEM, a global three-dimensional (3-D) model of tropospheric chemistry driven by assimilated meteorological observations from the Goddard Earth Observing System (GEOS) of the NASA Data Assimilation Office (DAO). The model is applied to a 1-year simulation of tropospheric ozone-NOx-hydrocarbon chemistry for 1994, and is evaluated with observations both for 1994 and for other years. It reproduces usually to within 10 ppb the concentrations of ozone observed from the worldwide ozonesonde data network. It simulates correctly the seasonal phases and amplitudes of ozone concentrations for different regions and altitudes, but tends to underestimate the seasonal amplitude at northern midlatitudes. Observed concentrations of NO and peroxyacetylnitrate (PAN) observed in aircraft campaigns are generally reproduced to within a factor of 2 and often much better. Concentrations of HNO3 in the remote troposphere are overestimated typically by a factor of 2-3, a common problem in global models that may reflect a combination of insufficient precipitation scavenging and gas-aerosol partitioning not resolved by the model. The model yields an atmospheric lifetime of methylchloroform (proxy for global OH) of 5.1 years, as compared to a best estimate from observations of 5.5 plus or minus 0.8 years, and simulates H2O2 concentrations observed from aircraft with significant regional disagreements but no global bias. The OH concentrations are approximately 20% higher than in our previous global 3-D model which included an UV-absorbing aerosol. Concentrations of CO tend to be underestimated by the model, often by 10-30 ppb, which could reflect a combination of excessive OH (a 20% decrease in model OH could be accommodated by the methylchloroform constraint) and an underestimate of CO sources (particularly biogenic). The model underestimates observed acetone concentrations over the South Pacific in fall by a factor of 3; a missing source

  11. Global modeling of tropospheric chemistry with assimilated meteorology: Model description and evaluation

    NASA Astrophysics Data System (ADS)

    Bey, Isabelle; Jacob, Daniel J.; Yantosca, Robert M.; Logan, Jennifer A.; Field, Brendan D.; Fiore, Arlene M.; Li, Qinbin; Liu, Honguy Y.; Mickley, Loretta J.; Schultz, Martin G.

    2001-10-01

    We present a first description and evaluation of GEOS-CHEM, a global threedimensional (3-D) model of tropospheric chemistry driven by assimilated meteorological observations from the Goddard Earth Observing System (GEOS) of the NASA Data Assimilation Office (DAO). The model is applied to a 1-year simulation of tropospheric ozone-NOx-hydrocarbon chemistry for 1994, and is evaluated with observations both for 1994 and for other years. It reproduces usually to within 10 ppb the concentrations of ozone observed from the worldwide ozonesonde data network. It simulates correctly the seasonal phases and amplitudes of ozone concentrations for different regions and altitudes, but tends to underestimate the seasonal amplitude at northern midlatitudes. Observed concentrations of NO and peroxyacetylnitrate (PAN) observed in aircraft campaigns are generally reproduced to within a factor of 2 and often much better. Concentrations of HNO3 in the remote troposphere are overestimated typically by a factor of 2-3, a common problem in global models that may reflect a combination of insufficient precipitation scavenging and gas-aerosol partitioning not resolved by the model. The model yields an atmospheric lifetime of methylchloroform (proxy for global OH) of 5.1 years, as compared to a best estimate from observations of 5.5 +/- 0.8 years, and simulates H2O2 concentrations observed from aircraft with significant regional disagreements but no global bias. The OH concentrations are ˜20% higher than in our previous global 3-D model which included an UV-absorbing aerosol. Concentrations of CO tend to be underestimated by the model, often by 10-30 ppb, which could reflect a combination of excessive OH (a 20% decrease in model OH could be accommodated by the methylchloroform constraint) and an underestimate of CO sources (particularly biogenic). The model underestimates observed acetone concentrations over the South Pacific in fall by a factor of 3; a missing source from the ocean may be

  12. Global cloud and precipitation chemistry and wet deposition: tropospheric model simulations with ECHAM5/MESSy1

    NASA Astrophysics Data System (ADS)

    Tost, H.; Jöckel, P.; Kerkweg, A.; Pozzer, A.; Sander, R.; Lelieveld, J.

    2007-01-01

    The representation of cloud and precipitation chemistry and subsequent wet deposition of trace constituents in global atmospheric chemistry models is associated with large uncertainties. To improve the simulated trace gas distributions we apply the new submodel SCAV, which includes detailed cloud and precipitation chemistry and present results of the atmospheric chemistry general circulation model ECHAM5/MESSy1. A good agreement with observed wet deposition fluxes for species causing acid rain is obtained. The new scheme enables prognostic calculations of the pH of clouds and precipitation, and these results are also in accordance with observations. We address the influence of detailed cloud and precipitation chemistry on trace constituents based on sensitivity simulations. The results confirm previous results from regional scale and box models, and we extend the analysis to the role of aqueous phase chemistry on the global scale. Some species are directly affected through multiphase removal processes, and many also indirectly through changes in oxidant concentrations, which in turn have an impact on the species lifetime. While the overall effect on tropospheric ozone is relatively small (<10%), regional effects on O3 can reach ~20%, and several important compounds (e.g., H2O2, HCHO) are substantially depleted by clouds and precipitation.

  13. Global cloud and precipitation chemistry and wet deposition: tropospheric model simulations with ECHAM5/MESSy1

    NASA Astrophysics Data System (ADS)

    Tost, H.; Jöckel, P.; Kerkweg, A.; Pozzer, A.; Sander, R.; Lelieveld, J.

    2007-05-01

    The representation of cloud and precipitation chemistry and subsequent wet deposition of trace constituents in global atmospheric chemistry models is associated with large uncertainties. To improve the simulated trace gas distributions we apply the new submodel SCAV, which includes detailed cloud and precipitation chemistry and present results of the atmospheric chemistry general circulation model ECHAM5/MESSy1. A good agreement with observed wet deposition fluxes for species causing acid rain is obtained. The new scheme enables prognostic calculations of the pH of clouds and precipitation, and these results are also in accordance with observations. We address the influence of detailed cloud and precipitation chemistry on trace constituents based on sensitivity simulations. The results confirm previous results from regional scale and box models, and we extend the analysis to the role of aqueous phase chemistry on the global scale. Some species are directly affected through multiphase removal processes, and many also indirectly through changes in oxidant concentrations, which in turn have an impact on the species lifetime. While the overall effect on tropospheric ozone is relatively small (<10%), regional effects on O3 can reach ≍20%, and several important compounds (e.g., H2O2, HCHO) are substantially depleted by clouds and precipitation.

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

    SciTech Connect

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

    1993-09-01

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

  15. Prediction of hydrodynamics and chemistry of confined turbulent methane-air flames with attention to formation of oxides of nitrogen

    NASA Technical Reports Server (NTRS)

    Elghobashi, S.; Spalding, D. B.; Srivatsa, S. K.

    1977-01-01

    A formulation of the governing partial differential equations for fluid flow and reacting chemical species in a tubular combustor is presented. A numerical procedure for the solution of the governing differential equations is described, and models for chemical equilibrium and chemical kinetics calculations are presented. The chemical equilibrium model is used to characterize the hydrocarbon reactions. The chemical kinetics model is used to predict the concentrations of the oxides of nitrogen. The combustor consists of a cylindrical duct of varying cross sections with concentric streams of gaseous fuel and air entering the duct at one end. Four sample cases with specified inlet and boundary conditions are considered, and the results are discussed

  16. Control of asthma triggers in indoor air with air cleaners: a modeling analysis

    PubMed Central

    Myatt, Theodore A; Minegishi, Taeko; Allen, Joseph G; MacIntosh, David L

    2008-01-01

    Background Reducing exposure to environmental agents indoors shown to increase asthma symptoms or lead to asthma exacerbations is an important component of a strategy to manage asthma for individuals. Numerous investigations have demonstrated that portable air cleaning devices can reduce concentrations of asthma triggers in indoor air; however, their benefits for breathing problems have not always been reproducible. The potential exposure benefits of whole house high efficiency in-duct air cleaners for sensitive subpopulations have yet to be evaluated. Methods We used an indoor air quality modeling system (CONTAM) developed by NIST to examine peak and time-integrated concentrations of common asthma triggers present in indoor air over a year as a function of natural ventilation, portable air cleaners, and forced air ventilation equipped with conventional and high efficiency filtration systems. Emission rates for asthma triggers were based on experimental studies published in the scientific literature. Results Forced air systems with high efficiency filtration were found to provide the best control of asthma triggers: 30–55% lower cat allergen levels, 90–99% lower risk of respiratory infection through the inhalation route of exposure, 90–98% lower environmental tobacco smoke (ETS) levels, and 50–75% lower fungal spore levels than the other ventilation/filtration systems considered. These results indicate that the use of high efficiency in-duct air cleaners provide an effective means of controlling allergen levels not only in a single room, like a portable air cleaner, but the whole house. Conclusion These findings are useful for evaluating potential benefits of high efficiency in-duct filtration systems for controlling exposure to asthma triggers indoors and for the design of trials of environmental interventions intended to evaluate their utility in practice. PMID:18684328

  17. Non-OH chemistry in oxidation flow reactors for the study of atmospheric chemistry systematically examined by modeling

    NASA Astrophysics Data System (ADS)

    Peng, Z.; Day, D. A.; Ortega, A. M.; Palm, B. B.; Hu, W. W.; Stark, H.; Li, R.; Tsigaridis, K.; Brune, W. H.; Jimenez, J. L.

    2015-09-01

    Oxidation flow reactors (OFRs) using low-pressure Hg lamp emission at 185 and 254 nm produce OH radicals efficiently and are widely used in atmospheric chemistry and other fields. However, knowledge of detailed OFR chemistry is limited, allowing speculation in the literature about whether some non-OH reactants, including several not relevant for tropospheric chemistry, may play an important role in these OFRs. These non-OH reactants are UV radiation, O(1D), O(3P), and O3. In this study, we investigate the relative importance of other reactants to OH for the fate of reactant species in OFR under a wide range of conditions via box modeling. The relative importance of non-OH species is less sensitive to UV light intensity than to relative humidity (RH) and external OH reactivity (OHRext), as both non-OH reactants and OH scale roughly proportional to UV intensity. We show that for field studies in forested regions and also the urban area of Los Angeles, reactants of atmospheric interest are predominantly consumed by OH. We find that O(1D), O(3P), and O3 have relative contributions to VOC consumption that are similar or lower than in the troposphere. The impact of O atoms can be neglected under most conditions in both OFR and troposphere. Under "pathological OFR conditions" of low RH and/or high OHRext, the importance of non-OH reactants is enhanced because OH is suppressed. Some biogenics can have substantial destructions by O3, and photolysis at non-tropospheric wavelengths (185 and 254 nm) may also play a significant role in the degradation of some aromatics under pathological conditions. Working under low O2 with the OFR185 mode allows OH to completely dominate over O3 reactions even for the biogenic species most reactive with O3. Non-tropospheric VOC photolysis may have been a problem in some laboratory and source studies, but can be avoided or lessened in future studies by diluting source emissions and working at lower precursor concentrations in lab studies, and

  18. Validation of a novel air toxic risk model with air monitoring.

    PubMed

    Pratt, Gregory C; Dymond, Mary; Ellickson, Kristie; Thé, Jesse

    2012-01-01

    Three modeling systems were used to estimate human health risks from air pollution: two versions of MNRiskS (for Minnesota Risk Screening), and the USEPA National Air Toxics Assessment (NATA). MNRiskS is a unique cumulative risk modeling system used to assess risks from multiple air toxics, sources, and pathways on a local to a state-wide scale. In addition, ambient outdoor air monitoring data were available for estimation of risks and comparison with the modeled estimates of air concentrations. Highest air concentrations and estimated risks were generally found in the Minneapolis-St. Paul metropolitan area and lowest risks in undeveloped rural areas. Emissions from mobile and area (nonpoint) sources created greater estimated risks than emissions from point sources. Highest cancer risks were via ingestion pathway exposures to dioxins and related compounds. Diesel particles, acrolein, and formaldehyde created the highest estimated inhalation health impacts. Model-estimated air concentrations were generally highest for NATA and lowest for the AERMOD version of MNRiskS. This validation study showed reasonable agreement between available measurements and model predictions, although results varied among pollutants, and predictions were often lower than measurements. The results increased confidence in identifying pollutants, pathways, geographic areas, sources, and receptors of potential concern, and thus provide a basis for informing pollution reduction strategies and focusing efforts on specific pollutants (diesel particles, acrolein, and formaldehyde), geographic areas (urban centers), and source categories (nonpoint sources). The results heighten concerns about risks from food chain exposures to dioxins and PAHs. Risk estimates were sensitive to variations in methodologies for treating emissions, dispersion, deposition, exposure, and toxicity.

  19. Modeling of hydrogen-air diffusion flame

    NASA Technical Reports Server (NTRS)

    Isaac, K. M.

    1989-01-01

    An analytical and computational study of opposed jet diffusion flame for the purpose of understanding the effects of contaminants in the reactants and thermal diffusion of light species on extinction and reignition of diffusion flames is in progress. The methodologies that have been attempted so far are described. Results using a simple, one-step reaction for the hydrogen-air counterflow diffusion flame are presented. These results show the correct trends in the profiles of chemical species and temperature. The extinction limit can be clearly seen in the plot of temperature vs. Damkohler number.

  20. SWIFT: Semi-empirical and numerically efficient stratospheric ozone chemistry for global climate models

    NASA Astrophysics Data System (ADS)

    Kreyling, Daniel; Wohltmann, Ingo; Lehmann, Ralph; Rex, Markus

    2015-04-01

    The SWIFT model is a fast yet accurate chemistry scheme for calculating the chemistry of stratospheric ozone. It is mainly intended for use in Global Climate Models (GCMs), Chemistry Climate Models (CCMs) and Earth System Models (ESMs). For computing time reasons these models often do not employ full stratospheric chemistry modules, but use prescribed ozone instead. This can lead to insufficient representation between stratosphere and troposphere. The SWIFT stratospheric ozone chemistry model, focuses on the major reaction mechanisms of ozone production and loss in order to reduce the computational costs. SWIFT consists of two sub-models. 1) Inside the polar vortex, the model calculates polar vortex averaged ozone loss by solving a set of coupled differential equations for the key species in polar ozone chemistry. 2) The extra-polar regime, which this poster is going to focus on. Outside the polar vortex, the complex system of differential equations of a full stratospheric chemistry model is replaced by an explicit algebraic polynomial, which can be solved in a fraction of the time needed by the full scale model. The approach, which is used to construct the polynomial, is also referred to as repro-modeling and has been successfully applied to chemical models (Turanyi (1993), Lowe & Tomlin (2000)). The procedure uses data from the Lagrangian stratospheric chemistry and transport model ATLAS and yields one high-order polynomial for global ozone loss and production rates over 24h per month. The stratospheric ozone change rates can be sufficiently described by 9 variables. Latitude, altitude, temperature, the overhead ozone abundance, 4 mixing ratios of ozone depleting chemical families (chlorine, bromine, nitrogen-oxides and hydrogen-oxides) and the ozone concentrations itself. The ozone change rates in the lower stratosphere as a function of these 9 variables yield a sufficiently compact 9-D hyper-surface, which we can approximate with a polynomial. In the upper

  1. Scale Issues in Air Quality Modeling

    EPA Science Inventory

    This presentation reviews past model evaluation studies investigating the impact of horizontal grid spacing on model performance. It also presents several examples of using a spectral decomposition technique to separate the forcings from processes operating on different time scal...

  2. Exploring Atmospheric Aqueous Chemistry (and Secondary Organic Aerosol Formation) through OH Radical Oxidation Experiments, Droplet Evaporation and Chemical Modeling

    NASA Astrophysics Data System (ADS)

    Turpin, B. J.; Kirkland, J. R.; Lim, Y. B.; Ortiz-Montalvo, D. L.; Sullivan, A.; Häkkinen, S.; Schwier, A. N.; Tan, Y.; McNeill, V. F.; Collett, J. L.; Skog, K.; Keutsch, F. N.; Sareen, N.; Carlton, A. G.; Decesari, S.; Facchini, C.

    2013-12-01

    Gas phase photochemistry fragments and oxidizes organic emissions, making water-soluble organics ubiquitous in the atmosphere. My group and others have found that several water-soluble compounds react further in the aqueous phase forming low volatility products under atmospherically-relevant conditions (i.e., in clouds, fogs and wet aerosols). Thus, secondary organic aerosol can form as a result of gas followed by aqueous chemistry (aqSOA). We have used aqueous OH radical oxidation experiments coupled with product analysis and chemical modeling to validate and refine the aqueous chemistry of glyoxal, methylglyoxal, glycolaldehyde, and acetic acid. The resulting chemical model has provided insights into the differences between oxidation chemistry in clouds and in wet aerosols. Further, we conducted droplet evaporation experiments to characterize the volatility of the products. Most recently, we have conducted aqueous OH radical oxidation experiments with ambient mixtures of water-soluble gases to identify additional atmospherically-important precursors and products. Specifically, we scrubbed water-soluble gases from the ambient air in the Po Valley, Italy using four mist chambers in parallel, operating at 25-30 L min-1. Aqueous OH radical oxidation experiments and control experiments were conducted with these mixtures (total organic carbon ≈ 100 μM-C). OH radicals (3.5E-2 μM [OH] s-1) were generated by photolyzing H2O2. Precursors and products were characterized using electrospray ionization mass spectrometry (ESI-MS), ion chromatography (IC), IC-ESI-MS, and ultra high resolution Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS). Chemical modeling suggests that organic acids (e.g., oxalate, pyruvate, glycolate) are major products of OH radical oxidation at cloud-relevant concentrations, whereas organic radical - radical reactions result in the formation of oligomers in wet aerosols. Products of cloud chemistry and droplet evaporation have

  3. Modeling the surface chemistry of biomass model compounds on oxygen-covered Rh(100).

    PubMed

    Caglar, B; Niemantsverdriet, J W Hans; Weststrate, C J Kees-Jan

    2016-08-24

    Rhodium-based catalysts are potential candidates to process biomass and serve as a representation of the class of noble metal catalysts for biomass-related processes. Biomass can be processed in aqueous media (hydrolysis and aqueous phase reforming), and in this case the surface chemistry involves hydroxyl (OH) species. In our study this was modelled by the presence of pre-adsorbed oxygen. Ethylene glycol, with a hydroxyl group on every carbon atom, serves as a model compound to understand the conversion of biomass derived molecules into desirable chemicals on catalytically active metal surfaces. Ethanol (containing one OH group) serves as a reference molecule for ethylene glycol (containing two OH groups) to understand the interaction of C-OH functionalities with a Rh(100) surface. The surface chemistry of ethylene glycol and ethanol in the presence of pre-adsorbed oxygen on a Rh(100) surface has been studied via temperature programmed reaction spectroscopy (TPRS) and reflection absorption infrared spectroscopy (RAIRS) using various coverages of O(ad) and ethylene glycol and ethanol. Pre-adsorbed oxygen alters the decomposition chemistry of both compounds, thereby affecting the product distribution. Under an oxygen-lean condition, the selectivity to produce methane from ethanol is enhanced significantly (4.5-fold with respect to that obtained on the oxygen-free surface). For ethylene glycol, oxygen-lean conditions promote the formation of formaldehyde, with 10-15% selectivity. In addition, with Oad present the fraction of molecules that decompose on the surface increases 2-fold for ethanol and 1.5-fold for ethylene glycol, due to fast O-H bond activation by pre-adsorbed oxygen. Under oxygen-rich conditions, the decomposition products are mainly oxidized to carbon dioxide and water for both molecules. In this condition, the promotion effect provided by adsorbed oxygen for the dissociative adsorption of ethanol and ethylene glycol is reduced due to the site blocking

  4. Statistical Downscaling of WRF-Chem Model: An Air Quality Analysis over Bogota, Colombia

    NASA Astrophysics Data System (ADS)

    Kumar, Anikender; Rojas, Nestor

    2015-04-01

    Statistical downscaling is a technique that is used to extract high-resolution information from regional scale variables produced by coarse resolution models such as Chemical Transport Models (CTMs). The fully coupled WRF-Chem (Weather Research and Forecasting with Chemistry) model is used to simulate air quality over Bogota. Bogota is a tropical Andean megacity located over a high-altitude plateau in the middle of very complex terrain. The WRF-Chem model was adopted for simulating the hourly ozone concentrations. The computational domains were chosen of 120x120x32, 121x121x32 and 121x121x32 grid points with horizontal resolutions of 27, 9 and 3 km respectively. The model was initialized with real boundary conditions using NCAR-NCEP's Final Analysis (FNL) and a 1ox1o (~111 km x 111 km) resolution. Boundary conditions were updated every 6 hours using reanalysis data. The emission rates were obtained from global inventories, namely the REanalysis of the TROpospheric (RETRO) chemical composition and the Emission Database for Global Atmospheric Research (EDGAR). Multiple linear regression and artificial neural network techniques are used to downscale the model output at each monitoring stations. The results confirm that the statistically downscaled outputs reduce simulated errors by up to 25%. This study provides a general overview of statistical downscaling of chemical transport models and can constitute a reference for future air quality modeling exercises over Bogota and other Colombian cities.

  5. Regional scale effects of the aerosol cloud interaction simulated with an online coupled comprehensive chemistry model

    NASA Astrophysics Data System (ADS)

    Bangert, M.; Kottmeier, C.; Vogel, B.; Vogel, H.

    2011-01-01

    We have extended the coupled mesoscale atmosphere and chemistry model COSMO-ART to account for the transformation of aerosol particles into cloud condensation nuclei and to quantify their interaction with warm cloud microphysics on the regional scale. The new model system aims to fill the gap between cloud resolving models and global scale models. It represents the very complex microscale aerosol and cloud physics as detailed as possible, whereas the continental domain size and efficient codes will allow for both studying weather and regional climate. The model system is applied in a first extended case study for Europe for a cloudy five day period in August 2005. The model results show that the mean cloud droplet number concentration of clouds is correlated with the structure of the terrain, and we present a terrain slope parameter TS to classify this dependency. We propose to use this relationship to parameterise the PDF of subgrid-scale cloud updraft velocity in the activation parameterisations of climate models. The simulations show that the presence of CCN and clouds are closely related spatially. We find high aerosol and CCN number concentrations in the vicinity of clouds at high altitudes. The nucleation of secondary particles is enhanced above the clouds. This is caused by an efficient formation of gaseous aerosol precursors above the cloud due to more available radiation, transport of gases in clean air above the cloud, and humid conditions. Therefore the treatment of complex photochemistry is crucial in atmospheric models to simulate the distribution of CCN. The mean cloud droplet number concentration and droplet diameter showed a close link to the change in the aerosol. To quantify the net impact of an aerosol change on the precipitation we calculated the precipitation susceptibility β for the whole model domain over a period of two days with an hourly resolution. The distribution function of β is slightly skewed to positive values and has a mean of 0

  6. Regional scale effects of the aerosol cloud interaction simulated with an online coupled comprehensive chemistry model

    NASA Astrophysics Data System (ADS)

    Bangert, M.; Kottmeier, C.; Vogel, B.; Vogel, H.

    2011-05-01

    We have extended the coupled mesoscale atmosphere and chemistry model COSMO-ART to account for the transformation of aerosol particles into cloud condensation nuclei and to quantify their interaction with warm cloud microphysics on the regional scale. The new model system aims to fill the gap between cloud resolving models and global scale models. It represents the very complex microscale aerosol and cloud physics as detailed as possible, whereas the continental domain size and efficient codes will allow for both studying weather and regional climate. The model system is applied in a first extended case study for Europe for a cloudy five day period in August 2005. The model results show that the mean cloud droplet number concentration of clouds is correlated with the structure of the terrain, and we present a terrain slope parameter TS to classify this dependency. We propose to use this relationship to parameterize the probability density function, PDF, of subgrid-scale cloud updraft velocity in the activation parameterizations of climate models. The simulations show that the presence of cloud condensation nuclei (CCN) and clouds are closely related spatially. We find high aerosol and CCN number concentrations in the vicinity of clouds at high altitudes. The nucleation of secondary particles is enhanced above the clouds. This is caused by an efficient formation of gaseous aerosol precursors above the cloud due to more available radiation, transport of gases in clean air above the cloud, and humid conditions. Therefore the treatment of complex photochemistry is crucial in atmospheric models to simulate the distribution of CCN. The mean cloud droplet number concentration and droplet diameter showed a close link to the change in the aerosol. To quantify the net impact of an aerosol change on the precipitation we calculated the precipitation susceptibility β for the whole model domain over a period of two days with an hourly resolution. The distribution function of

  7. Air Leakage of U.S. Homes: Model Prediction

    SciTech Connect

    Sherman, Max H.; McWilliams, Jennifer A.

    2007-01-01

    Air tightness is an important property of building envelopes. It is a key factor in determining infiltration and related wall-performance properties such as indoor air quality, maintainability and moisture balance. Air leakage in U.S. houses consumes roughly 1/3 of the HVAC energy but provides most of the ventilation used to control IAQ. The Lawrence Berkeley National Laboratory has been gathering residential air leakage data from many sources and now has a database of more than 100,000 raw measurements. This paper uses a model developed from that database in conjunction with US Census Bureau data for estimating air leakage as a function of location throughout the US.

  8. A diagnostic model for studying daytime urban air quality trends

    NASA Technical Reports Server (NTRS)

    Brewer, D. A.; Remsberg, E. E.; Woodbury, G. E.

    1981-01-01

    A single cell Eulerian photochemical air quality simulation model was developed and validated for selected days of the 1976 St. Louis Regional Air Pollution Study (RAPS) data sets; parameterizations of variables in the model and validation studies using the model are discussed. Good agreement was obtained between measured and modeled concentrations of NO, CO, and NO2 for all days simulated. The maximum concentration of O3 was also predicted well. Predicted species concentrations were relatively insensitive to small variations in CO and NOx emissions and to the concentrations of species which are entrained as the mixed layer rises.

  9. Gaseous Chemistry and Aerosol Mechanism Developments for Version 3.5.1 of the Online Regional Model, WRF-Chem

    SciTech Connect

    Archer-Nicholls, Scott; Lowe, Douglas; Utembe, Steve; Allan, James D.; Zaveri, Rahul A.; Fast, Jerome D.; Hodnebrog, Oivind; H. Denier van der Gon; McFiggans, Gordon

    2014-11-08

    We have made a number of developments in the regional coupled model WRF-Chem, with the aim of making the model more suitable for prediction of atmospheric composition and of interactions between air quality and weather. We have worked on the European domain, with a particular focus on making the model suitable for the study of night time chemistry and oxidation by the nitrate radical in the UK atmosphere. A reduced form of the Common Reactive Intermediates gas-phase chemical mechanism (CRIv2-R5) has been implemented to enable more explicit simulation of VOC degradation. N2O5 heterogeneous chemistry has been added to the existing sectional MOSAIC aerosol module, and coupled to both the CRIv2-R5 and existing CBM-Z gas phase scheme. Modifications have also been made to the sea-spray aerosol emission representation, allowing the inclusion of primary organic material in sea-spray aerosol. Driven by appropriate emissions, wind fields and chemical boundary conditions, implementation of the different developments is illustrated in order to demonstrate the impact that these changes have in the North-West European domain. These developments are now part of the freely available WRF-Chem distribution.

  10. The ASAC Air Carrier Investment Model (Third Generation)

    NASA Technical Reports Server (NTRS)

    Wingrove, Earl R., III; Gaier, Eric M.; Santmire, Tara E.

    1998-01-01

    To meet its objective of assisting the U.S. aviation industry with the technological challenges of the future, NASA must identify research areas that have the greatest potential for improving the operation of the air transportation system. To accomplish this, NASA is building an Aviation System Analysis Capability (ASAC). The ASAC differs from previous NASA modeling efforts in that the economic behavior of buyers and sellers in the air transportation and aviation industries is central to its conception. To link the economics of flight with the technology of flight, ASAC requires a parametrically based model with extensions that link airline operations and investments in aircraft with aircraft characteristics. This model also must provide a mechanism for incorporating air travel demand and profitability factors into the airlines' investment decisions. Finally, the model must be flexible and capable of being incorporated into a wide-ranging suite of economic and technical models flat are envisioned for ASAC.

  11. Wintertime nitric acid chemistry - Implications from three-dimensional model calculations

    NASA Technical Reports Server (NTRS)

    Rood, Richard B.; Kaye, Jack A.; Douglass, Anne R.; Allen, Dale J.; Steenford, Stephen

    1990-01-01

    A three-dimensional simulation of the evolution of HNO3 has been run for the winter of 1979. Winds and temperatures are taken from a stratospheric data assimilation analysis, and the chemistry is based on Limb Infrared Monitor of the Stratosphere (LIMS) observations. The model is compared to LIMS observations to investigate the problem of 'missing' nitric acid chemistry in the winter hemisphere. Both the model and observations support the contention that a nitric acid source is needed outside of the polar vortex and north of the subtropics. Observations suggest that HNO3 is not dynamically controlled in middle latitudes. The model shows that given the time scales of conventional chemistry, dynamical control is expected. Therefore, an error exists in the conventional chemistry or additional processes are needed to bring the model and data into agreement. Since the polar vortex is dynamically isolated from the middle latitudes, and since the highest HNO3 values are observed in October and November, a source associated solely with polar stratospheric clouds cannot explain the deficiencies in the chemistry. The role of heterogeneous processes on background aerosols is reviewed in light of these results.

  12. Modeling Macro- and Micro-Scale Turbulent Mixing and Chemistry in Engine Exhaust Plumes

    NASA Technical Reports Server (NTRS)

    Menon, Suresh

    1998-01-01

    Simulation of turbulent mixing and chemical processes in the near-field plume and plume-vortex regimes has been successfully carried out recently using a reduced gas phase kinetics mechanism which substantially decreased the computational cost. A detailed mechanism including gas phase HOx, NOx, and SOx chemistry between the aircraft exhaust and the ambient air in near-field aircraft plumes is compiled. A reduced mechanism capturing the major chemical pathways is developed. Predictions by the reduced mechanism are found to be in good agreement with those by the detailed mechanism. With the reduced chemistry, the computer CPU time is saved by a factor of more than 3.5 for the near-field plume modeling. Distributions of major chemical species are obtained and analyzed. The computed sensitivities of major species with respect to reaction step are deduced for identification of the dominant gas phase kinetic reaction pathways in the jet plume. Both the near field plume and the plume-vortex regimes were investigated using advanced mixing models. In the near field, a stand-alone mixing model was used to investigate the impact of turbulent mixing on the micro- and macro-scale mixing processes using a reduced reaction kinetics model. The plume-vortex regime was simulated using a large-eddy simulation model. Vortex plume behind Boeing 737 and 747 aircraft was simulated along with relevant kinetics. Many features of the computed flow field show reasonable agreement with data. The entrainment of the engine plumes into the wing tip vortices and also the partial detrainment of the plume were numerically captured. The impact of fluid mechanics on the chemical processes was also studied. Results show that there are significant differences between spatial and temporal simulations especially in the predicted SO3 concentrations. This has important implications for the prediction of sulfuric acid aerosols in the wake and may partly explain the discrepancy between past numerical studies

  13. Non-linear regression model for spatial variation in precipitation chemistry for South India

    NASA Astrophysics Data System (ADS)

    Siva Soumya, B.; Sekhar, M.; Riotte, J.; Braun, Jean-Jacques

    Chemical composition of rainwater changes from sea to inland under the influence of several major factors - topographic location of area, its distance from sea, annual rainfall. A model is developed here to quantify the variation in precipitation chemistry under the influence of inland distance and rainfall amount. Various sites in India categorized as 'urban', 'suburban' and 'rural' have been considered for model development. pH, HCO 3, NO 3 and Mg do not change much from coast to inland while, SO 4 and Ca change is subjected to local emissions. Cl and Na originate solely from sea salinity and are the chemistry parameters in the model. Non-linear multiple regressions performed for the various categories revealed that both rainfall amount and precipitation chemistry obeyed a power law reduction with distance from sea. Cl and Na decrease rapidly for the first 100 km distance from sea, then decrease marginally for the next 100 km, and later stabilize. Regression parameters estimated for different cases were found to be consistent ( R2 ˜ 0.8). Variation in one of the parameters accounted for urbanization. Model was validated using data points from the southern peninsular region of the country. Estimates are found to be within 99.9% confidence interval. Finally, this relationship between the three parameters - rainfall amount, coastline distance, and concentration (in terms of Cl and Na) was validated with experiments conducted in a small experimental watershed in the south-west India. Chemistry estimated using the model was in good correlation with observed values with a relative error of ˜5%. Monthly variation in the chemistry is predicted from a downscaling model and then compared with the observed data. Hence, the model developed for rain chemistry is useful in estimating the concentrations at different spatio-temporal scales and is especially applicable for south-west region of India.

  14. An annual assessment of air quality with the CALIOPE modeling system over Spain.

    PubMed

    Baldasano, J M; Pay, M T; Jorba, O; Gassó, S; Jiménez-Guerrero, P

    2011-05-01

    The CALIOPE project, funded by the Spanish Ministry of the Environment, aims at establishing an air quality forecasting system for Spain. With this goal, CALIOPE modeling system was developed and applied with high resolution (4km×4km, 1h) using the HERMES emission model (including emissions of resuspended particles from paved roads) specifically built up for Spain. The present study provides an evaluation and the assessment of the modeling system, coupling WRF-ARW/HERMES/CMAQ/BSC-DREAM8b for a full-year simulation in 2004 over Spain. The evaluation focuses on the capability of the model to reproduce the temporal and spatial distribution of gas phase species (NO(2), O(3), and SO(2)) and particulate matter (PM10) against ground-based measurements from the Spanish air quality monitoring network. The evaluation of the modeling results on an hourly basis shows a strong dependency of the performance of the model on the type of environment (urban, suburban and rural) and the dominant emission sources (traffic, industrial, and background). The O(3) chemistry is best represented in summer, when mean hourly variability and high peaks are generally well reproduced. The mean normalized error and bias meet the recommendations proposed by the United States Environmental Protection Agency (US-EPA) and the European regulations. Modeled O(3) shows higher performance for urban than for rural stations, especially at traffic stations in large cities, since stations influenced by traffic emissions (i.e., high-NO(x) environments) are better characterized with a more pronounced daily variability. NO(x)/O(3) chemistry is better represented under non-limited-NO(2) regimes. SO(2) is mainly produced from isolated point sources (power generation and transformation industries) which generate large plumes of high SO(2) concentration affecting the air quality on a local to national scale where the meteorological pattern is crucial. The contribution of mineral dust from the Sahara desert through

  15. Error apportionment for atmospheric chemistry-transport models - a new approach to model evaluation

    NASA Astrophysics Data System (ADS)

    Solazzo, Efisio; Galmarini, Stefano

    2016-05-01

    In this study, methods are proposed to diagnose the causes of errors in air quality (AQ) modelling systems. We investigate the deviation between modelled and observed time series of surface ozone through a revised formulation for breaking down the mean square error (MSE) into bias, variance and the minimum achievable MSE (mMSE). The bias measures the accuracy and implies the existence of systematic errors and poor representation of data complexity, the variance measures the precision and provides an estimate of the variability of the modelling results in relation to the observed data, and the mMSE reflects unsystematic errors and provides a measure of the associativity between the modelled and the observed fields through the correlation coefficient. Each of the error components is analysed independently and apportioned to resolved processes based on the corresponding timescale (long scale, synoptic, diurnal, and intra-day) and as a function of model complexity.The apportionment of the error is applied to the AQMEII (Air Quality Model Evaluation International Initiative) group of models, which embrace the majority of regional AQ modelling systems currently used in Europe and North America.The proposed technique has proven to be a compact estimator of the operational metrics commonly used for model evaluation (bias, variance, and correlation coefficient), and has the further benefit of apportioning the error to the originating timescale, thus allowing for a clearer diagnosis of the processes that caused the error.

  16. Characteristics and Levels of Sophistication: An Analysis of Chemistry Students' Ability to Think with Mental Models

    ERIC Educational Resources Information Center

    Wang, Chia-Yu; Barrow, Lloyd H.

    2011-01-01

    This study employed a case-study approach to reveal how an ability to think with mental models contributes to differences in students' understanding of molecular geometry and polarity. We were interested in characterizing features and levels of sophistication regarding first-year university chemistry learners' mental modeling behaviors while the…

  17. A Performance Enhanced Interactive Learning Workshop Model as a Supplement for Organic Chemistry Instruction

    ERIC Educational Resources Information Center

    Phillips, Karen E. S.; Grose-Fifer, Jilliam

    2011-01-01

    In this study, the authors describe a Performance Enhanced Interactive Learning (PEIL) workshop model as a supplement for organic chemistry instruction. This workshop model differs from many others in that it includes public presentations by students and other whole-class-discussion components that have not been thoroughly investigated in the…

  18. An Integrated Visualization and Basic Molecular Modeling Laboratory for First-Year Undergraduate Medicinal Chemistry

    ERIC Educational Resources Information Center

    Hayes, Joseph M.

    2014-01-01

    A 3D model visualization and basic molecular modeling laboratory suitable for first-year undergraduates studying introductory medicinal chemistry is presented. The 2 h practical is embedded within a series of lectures on drug design, target-drug interactions, enzymes, receptors, nucleic acids, and basic pharmacokinetics. Serving as a teaching aid…

  19. Redox Models in Chemistry Textbooks for the Upper Secondary School: Friend or Foe?

    ERIC Educational Resources Information Center

    Osterlund, Lise-Lotte; Berg, Anders; Ekborg, Margareta

    2010-01-01

    We have investigated how chemistry textbooks use models of redox reactions in different subject areas, how they change models between and within the topics, and how they deal with specific learning difficulties identified in the literature. The textbooks examined were published for use in the natural science programme in Swedish upper secondary…

  20. Construction of an Instructional Design Model for Undergraduate Chemistry Laboratory Design: A Delphi Approach

    ERIC Educational Resources Information Center

    Bunag, Tara

    2012-01-01

    The purpose of this study was to construct an instructional systems design model for chemistry teaching laboratories at the undergraduate level to accurately depict the current practices of design experts. This required identifying the variables considered during design, prioritizing and ordering these variables, and constructing a model. Experts…

  1. Development and Validation of a Path Analytic Model of Students' Performance in Chemistry.

    ERIC Educational Resources Information Center

    Anamuah-Mensah, Jophus; And Others

    1987-01-01

    Reported the development and validation of an integrated model of performance on chemical concept-volumetric analysis. Model was tested on 265 chemistry students in eight schools.Results indicated that for subjects using algorithms without understanding, performance on volumetric analysis problems was not influenced by proportional reasoning…

  2. Finite-Difference Solution for Laminar or Turbulent Boundary Layer Flow over Axisymmetric Bodies with Ideal Gas, CF4, or Equilibrium Air Chemistry

    NASA Technical Reports Server (NTRS)

    Hamilton, H. Harris, II; Millman, Daniel R.; Greendyke, Robert B.

    1992-01-01

    A computer code was developed that uses an implicit finite-difference technique to solve nonsimilar, axisymmetric boundary layer equations for both laminar and turbulent flow. The code can treat ideal gases, air in chemical equilibrium, and carbon tetrafluoride (CF4), which is a useful gas for hypersonic blunt-body simulations. This is the only known boundary layer code that can treat CF4. Comparisons with experimental data have demonstrated that accurate solutions are obtained. The method should prove useful as an analysis tool for comparing calculations with wind tunnel experiments and for making calculations about flight vehicles where equilibrium air chemistry assumptions are valid.

  3. Mixing models for the simulation of plume interaction with ambient air

    NASA Astrophysics Data System (ADS)

    Clark, Peter A.; Cocks, Alan T.

    This paper reports the development and evaluation of an improved treatment of the mixing of plume material with ambient air for use in reactive plume models, to examine the effects of dispersion in more detail. Two mixing schemes based upon a multiple expanding box model are examined. Previous work has shown that the rate of turbulent mixing of ambient material into a plume is of primary importance, and a major feature of the schemes considered is that they allow the plume boundary to be precisely defined, so that the ambient air may be treated as uniform and the flux of ambient material into the plume area precisely calculated. It is shown that these schemes, while not formulated in terms of diffusion, can be considered to be equivalent to finite difference approximations to the diffusion equation on an expanding grid. This use of an expanding grid is shown to lead to unconditionally stable equations which exhibit very little numerical diffusion. This allows the choice of timestep in a numerical integration to be governed by the chemistry. Tests performed using a full chemical scheme to control the timesteps show that the mixing schemes give excellent agreement with analytical solutions for passive tracers. The schemes thus provide a sound basis for the further investigation of the effect of entrainment on plume chemistry. Comparison of the results of reactive plume simulations using multiple and uniform expanding box models shows that it is the total amount of ambient air mixed into the plume which is of primary importance in determining total overall reaction, rather than the details of mixing within the plume.

  4. Nonequilibrium radiation and chemistry models for aerocapture vehicle flowfields

    NASA Technical Reports Server (NTRS)

    Carlson, Leland A.

    1991-01-01

    The primary tasks performed are: (1) the development of a second order local thermodynamic nonequilibrium (LTNE) model for atoms; (2) the continued development of vibrational nonequilibrium models; and (3) the development of a new multicomponent diffusion model. In addition, studies comparing these new models with previous models and results were conducted and reported.

  5. Evaluation of the 2006 Canadian Air Quality Modelling Platform for Policy Scenarios

    NASA Astrophysics Data System (ADS)

    Davignon, D.; Chen, J.; Cousineau, S.; Crevier, L.; Duhamel, A.; Gilbert, S.; Pavlovic, R.; Racine, J.; Samaali, M.; Sassi, M.

    2009-12-01

    A modelling platform for the purposes of air quality policy scenario assessments is being setup and evaluated at Environment Canada. The main modelling system within the platform is the Environment Canada AURAMS (A Unified Regional Air quality Modelling System) which has explicit treatments of gaseous and particulate matter chemistry and physics. Additional components of the platform include the Global Environmental Model (GEM) for meteorology, the Sparse Matrix Operating Kernel Emissions (SMOKE) processing system, and a set of tools and models to diagnose and bridge results for health benefit and environmental impact analyses. In order to capture the seasonality and the distributions of the atmospheric conditions at different regions in Canada, the platform is applied for an annual simulation with a large domain encompassing the North American continent at 45-km grid resolution. The coarse resolution results are then refined with two nested domains for the east and west Canada at 22.5-km grid resolution. To evaluate of the modelling platform, the annual simulation results for 2006 are compared against ambient measurements for ozone and PM2.5. Measurement data are from both routine observational networks in Canada and United States (NAPS, IMPROVE, AQS), as well as non-routine measurement campaigns in 2006, which include vertical ozone profiles at selected locations in the domain. The presentation provides an overview of the current modelling platform setup and configurations, as well as discussions on the preliminary evaluation results from the annual simulations.

  6. A new model for investigating the mortality effects of multiple air pollutants in air pollution mortality time-series studies.

    PubMed

    Roberts, Steven

    2006-03-01

    Because the U.S. Environmental Protection Agency regulates air pollutants independently, the majority of time-series studies on air pollution and mortality have focused on estimating the adverse health effects of a single pollutant. However, due to the sometimes high correlation between air pollutants, the results from studies that focus on a single air pollutant can be difficult to interpret. In addition, the high correlation between air pollutants can produce problems of interpretation for the standard method of investigating the adverse health effects due to multiple air pollutants. The standard method involves simultaneously including the multiple air pollutants in a single statistical model. Because of this, the development of new models to concurrently estimate the adverse health effects of multiple air pollutants has recently been identified as an important area of future research. In this article, a new model for disentangling the joint effects of multiple air pollutants in air pollution mortality time-series studies is introduced. This new model uses the time-series data to assign each air pollutant a weight that indicates the pollutant's contribution to the air pollution mixture that affects mortality and to estimate the effect of this air pollution mixture on mortality. This model offers an improvement in statistical estimation precision over the standard method. It also avoids problems of interpretation that can occur if the standard method is used. This new model is then illustrated by applying it to time-series data from two U.S. counties.

  7. The ASAC Air Carrier Investment Model (Second Generation)

    NASA Technical Reports Server (NTRS)

    Wingrove, Earl R., III; Johnson, Jesse P.; Sickles, Robin C.; Good, David H.

    1997-01-01

    To meet its objective of assisting the U.S. aviation industry with the technological challenges of the future, NASA must identify research areas that have the greatest potential for improving the operation of the air transportation system. To accomplish this, NASA is building an Aviation System Analysis Capability (ASAC). The ASAC differs from previous NASA modeling efforts in that the economic behavior of buyers and sellers in the air transportation and aviation industries is central to its conception. To link the economics of flight with the technology of flight, ASAC requires a parametrically based mode with extensions that link airline operations and investments in aircraft with aircraft characteristics. This model also must provide a mechanism for incorporating air travel demand and profitability factors into the airlines' investment decisions. Finally, the model must be flexible and capable of being incorporated into a wide-ranging suite of economic and technical models that are envisioned for ASAC. We describe a second-generation Air Carrier Investment Model that meets these requirements. The enhanced model incorporates econometric results from the supply and demand curves faced by U.S.-scheduled passenger air carriers. It uses detailed information about their fleets in 1995 to make predictions about future aircraft purchases. It enables analysts with the ability to project revenue passenger-miles flown, airline industry employment, airline operating profit margins, numbers and types of aircraft in the fleet, and changes in aircraft manufacturing employment under various user-defined scenarios.

  8. Air-quality modelling in the Lake Baikal region.

    PubMed

    Van de Vel, Karen; Mensink, Clemens; De Ridder, Koen; Deutsch, Felix; Maes, Joachim; Vliegen, Jo; Aloyan, Artash; Yermakov, Alexander; Arutyunyan, Vardan; Khodzher, Tamara; Mijling, Bas

    2010-06-01

    In this paper, we assess the status of the air quality in the Lake Baikal region which is strongly influenced by the presence of anthropogenic pollution sources. We combined the local data, with global databases, remote sensing imagery and modelling tools. This approach allows to inventorise the air-polluting sources and to quantify the air-quality concentration levels in the Lake Baikal region to a reasonable level, despite the fact that local data are scarcely available. In the simulations, we focus on the month of July 2003, as for this period, validation data are available for a number of ground-based measurement stations within the Lake Baikal region.

  9. Modeling the chemistry of the dense interstellar clouds. I - Observational constraints for the chemistry

    NASA Technical Reports Server (NTRS)

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

    1990-01-01

    A search for correlations arising from molecular line data is made in order to place constraints on the chemical models of interstellar clouds. At 10 to the 21st H2/sq cm, N(CO) for dark clouds is a factor of six greater than the value for diffuse clouds. This implies that the strength of the UV radiation field where CO shields itself from dissociation is about one-half the strength of the average Galactic field. The dark cloud data indicate that the abundance of CO continues to increase with A(V) for directions with A(V) of 4 mag or less, although less steeply with N(H2) than for diffuse clouds. For H2CO, a quadratic relationship is obtained in plots versus H2 column density. The data suggest a possible turnover at the highest values for A(V). NH3 shows no correlation with H2, C(O-18), HC3N, or HC5N; a strong correlation is found between HC5N and HC3N, indicating a chemical link between the cyanopolyynes.

  10. Modelling the chemistry of star-forming filaments - I. H2 and CO chemistry

    NASA Astrophysics Data System (ADS)

    Seifried, D.; Walch, S.

    2016-06-01

    We present simulations of star-forming filaments incorporating on of the largest chemical network used to date on-the-fly in a 3D-magnetohydrodynamic (MHD) simulation. The network contains 37 chemical species and about 300 selected reaction rates. For this, we use the newly developed package KROME (Grassi et al.). We combine the KROME package with an algorithm which allows us to calculate the column density and attenuation of the interstellar radiation field necessary to properly model heating and ionization rates. Our results demonstrate the feasibility of using such a complex chemical network in 3D-MHD simulations on modern supercomputers. We perform simulations with different strengths of the interstellar radiation field and the cosmic ray ionization rate. We find that, towards the centre of the filaments, there is gradual conversion of hydrogen from H to H2 as well as of C+ over C to CO. Moreover, we find a decrease of the dust temperature towards the centre of the filaments in agreement with recent HERSCHEL observations.

  11. Modeling Human Serum Albumin Tertiary Structure to Teach Upper-Division Chemistry Students Bioinformatics and Homology Modeling Basics

    ERIC Educational Resources Information Center

    Petrovic, Dus?an; Zlatovic´, Mario

    2015-01-01

    A homology modeling laboratory experiment has been developed for an introductory molecular modeling course for upper-division undergraduate chemistry students. With this experiment, students gain practical experience in homology model preparation and assessment as well as in protein visualization using the educational version of PyMOL…

  12. Investigating impacts of chemistry and transport model formulation on model performance at European scale

    NASA Astrophysics Data System (ADS)

    Pirovano, G.; Balzarini, A.; Bessagnet, B.; Emery, C.; Kallos, G.; Meleux, F.; Mitsakou, C.; Nopmongcol, U.; Riva, G. M.; Yarwood, G.

    2012-06-01

    The CAMx and CHIMERE chemistry and transport models were applied over Europe for the year 2006 in the framework of the AQMEII inter-comparison exercise. Model simulations used the same input data set thus allowing model performance evaluation to focus on differences related to model chemistry and physics. Model performance was investigated according to different conditions, such as monitoring station classification and geographical features. An improved evaluation methodology, based on the Wilcoxon statistical test, was implemented to provide objectivity in the comparison of model performance. The models demonstrated similar geographical variations in model performance with just a few exceptions. Both models displayed great performance variability from region to region and within the same region for NO2 and PM10. Station type is relevant mainly for pollutants directly influenced by low level emission sources, such as NO2 and PM10. The analysis of the differences between CAMx and CHIMERE results revealed that both physical and chemical processes influenced the model performance. Particularly, differences in vertical diffusion coefficients (Kz) and 1st layer wind speed can affect the surface concentration of primary compounds, especially for stable conditions. Differently, differences in the vertical profiles of Kz strongly influenced the impact of aloft sources on ground level concentrations of both primary pollutants such as SO2 as well as PM10 compounds. CAMx showed stronger photochemistry than CHIMERE giving rise to higher ozone concentrations that agreed better with observations. Nonetheless, in some areas the more effective photochemistry showed by CAMx actually compensated for an underestimation in the background concentration. Finally, PM10 performance was rather poor for both models in most regions. CAMx performed always better than CHIMERE in terms of bias, while CHIMERE score for correlation was always higher than CAMx. As already mentioned, vertical

  13. Air Quality Modeling in Support of the Near-Road Exposures and Effects of Urban Air Pollutants Study (NEXUS)

    EPA Science Inventory

    A major challenge in traffic-related air pollution exposure studies is the lack of information regarding pollutant exposure characterization. Air quality modeling can provide spatially and temporally varying exposure estimates for examining relationships between traffic-related a...

  14. Technical Note: On the Parallelization of a Global Climate-Chemistry Modeling System

    SciTech Connect

    Lee, Peter S.; Zaveri, Rahul A.; Easter, Richard C.; Peters, Leonard K.

    1999-02-01

    Coupled climate-chemistry simulations are computationally intensive owing to the spatial and temporal scope of the problem. In global chemistry models, the time integrations encountered in the chemistry and aerosol modules usually comprise the major CPU consumption. Parallelization of these segments of the code can contribute to multifold CPU speed-ups with minimal modification of the original serial code. This technical note presents a single program-multiple data (SPMD) strategy applied to the time-split chemistry modules of a coupled climate--global tropospheric chemistry model. Latitudinal domain decomposition is adopted along with a dynamic load-balancing technique that uses the previous time-step's load/latitude estimates for distributing the latitude bands amongst the processors. The coupled model is manually parallelized using the Message Passing Interface standard (MPI) on a distributed memory platform (IBM-SP2). Load-balancing efficiencies and the associated MPI overheads are discussed. Overall speed-ups and efficiencies are also calculated for a series of runs employing up to eight processors.

  15. Analytical model for contaminant mass removal by air sparging

    SciTech Connect

    Rabideau, A.J.; Blayden, J.M.

    1998-12-31

    An analytical model was developed to predict the removal of volatile organic compounds (VOCs) from ground water by air sparging (AS). The model treats the air sparging zone as a completely mixed reactor subject to the removal of dissolved contaminants by volatilization, advection, and first-order decay. Nonequilibrium desorption is approximated as a first-order mass transfer process. The model reproduces the tailing and rebound behavior often observed at AS sites, and would normally require the estimation of three site-specific parameters. Dimensional analysis demonstrates that predicting tailing can be interpreted in terms of kinetic desorption or diffusion of aqueous phase contaminants into discrete air channels. Related work is ongoing to test the model against field data.

  16. WRF-Chem model predictions of the regional impacts of N2O5 heterogeneous processes on night-time chemistry over north-western Europe

    DOE PAGES

    Lowe, Douglas; Archer-Nicholls, Scott; Morgan, Will; Allan, James D.; Utembe, Steve; Ouyang, Bin; Aruffo, Eleonora; Le Breton, Michael; Zaveri, Rahul A.; di Carlo, Piero; et al

    2015-02-09

    Chemical modelling studies have been conducted over north-western Europe in summer conditions, showing that night-time dinitrogen pentoxide (N2O5) heterogeneous reactive uptake is important regionally in modulating particulate nitrate and has a~modest influence on oxidative chemistry. Results from Weather Research and Forecasting model with Chemistry (WRF-Chem) model simulations, run with a detailed volatile organic compound (VOC) gas-phase chemistry scheme and the Model for Simulating Aerosol Interactions and Chemistry (MOSAIC) sectional aerosol scheme, were compared with a series of airborne gas and particulate measurements made over the UK in July 2010. Modelled mixing ratios of key gas-phase species were reasonably accurate (correlationsmore » with measurements of 0.7–0.9 for NO2 and O3). However modelled loadings of particulate species were less accurate (correlation with measurements for particulate sulfate and ammonium were between 0.0 and 0.6). Sulfate mass loadings were particularly low (modelled means of 0.5–0.7 μg kg−1air, compared with measurements of 1.0–1.5 μg kg−1air). Two flights from the campaign were used as test cases – one with low relative humidity (RH) (60–70%), the other with high RH (80–90%). N2O5 heterogeneous chemistry was found to not be important in the low-RH test case; but in the high-RH test case it had a strong effect and significantly improved the agreement between modelled and measured NO3 and N2O5. When the model failed to capture atmospheric RH correctly, the modelled NO3 and N2O5 mixing ratios for these flights differed significantly from the measurements. This demonstrates that, for regional modelling which involves heterogeneous processes, it is essential to capture the ambient temperature and water vapour profiles. The night-time NO3 oxidation of VOCs across the whole region was found to be 100–300 times slower than the daytime OH oxidation of these compounds. The difference in contribution was less for

  17. WRF-Chem model predictions of the regional impacts of N2O5 heterogeneous processes on night-time chemistry over north-western Europe

    NASA Astrophysics Data System (ADS)

    Lowe, D.; Archer-Nicholls, S.; Morgan, W.; Allan, J.; Utembe, S.; Ouyang, B.; Aruffo, E.; Le Breton, M.; Zaveri, R. A.; Di Carlo, P.; Percival, C.; Coe, H.; Jones, R.; McFiggans, G.

    2015-02-01

    Chemical modelling studies have been conducted over north-western Europe in summer conditions, showing that night-time dinitrogen pentoxide (N2O5) heterogeneous reactive uptake is important regionally in modulating particulate nitrate and has a~modest influence on oxidative chemistry. Results from Weather Research and Forecasting model with Chemistry (WRF-Chem) model simulations, run with a detailed volatile organic compound (VOC) gas-phase chemistry scheme and the Model for Simulating Aerosol Interactions and Chemistry (MOSAIC) sectional aerosol scheme, were compared with a series of airborne gas and particulate measurements made over the UK in July 2010. Modelled mixing ratios of key gas-phase species were reasonably accurate (correlations with measurements of 0.7-0.9 for NO2 and O3). However modelled loadings of particulate species were less accurate (correlation with measurements for particulate sulfate and ammonium were between 0.0 and 0.6). Sulfate mass loadings were particularly low (modelled means of 0.5-0.7 μg kg-1air, compared with measurements of 1.0-1.5 μg kg-1air). Two flights from the campaign were used as test cases - one with low relative humidity (RH) (60-70%), the other with high RH (80-90%). N2O5 heterogeneous chemistry was found to not be important in the low-RH test case; but in the high-RH test case it had a strong effect and significantly improved the agreement between modelled and measured NO3 and N2O5. When the model failed to capture atmospheric RH correctly, the modelled NO3 and N2O5 mixing ratios for these flights differed significantly from the measurements. This demonstrates that, for regional modelling which involves heterogeneous processes, it is essential to capture the ambient temperature and water vapour profiles. The night-time NO3 oxidation of VOCs across the whole region was found to be 100-300 times slower than the daytime OH oxidation of these compounds. The difference in contribution was less for alkenes (× 80) and

  18. Uncertainty characterization and quantification in air pollution models. Application to the CHIMERE model

    NASA Astrophysics Data System (ADS)

    Debry, Edouard; Mallet, Vivien; Garaud, Damien; Malherbe, Laure; Bessagnet, Bertrand; Rouïl, Laurence

    2010-05-01

    . Sportisse (2006), Uncertainty in a chemistry-transport model due to physical parameterizations and numerical approximations: An ensemble approach applied to ozone modeling, J. Geophys. Res., 111, D01302, doi:10.1029/2005JD006149. (5) Romanowicz, R. and Higson, H. and Teasdale, I. Bayesian uncertainty estimation methodology applied to air pollution modelling, Environmetrics, 2000, 11, 351-371.

  19. The Ames two-dimensional stratosphere-mesospheric model. [chemistry and transport of SST pollution

    NASA Technical Reports Server (NTRS)

    Whitten, R. C.; Borucki, W. J.; Watson, V. R.; Capone, L. A.; Maples, A. L.; Riegel, C. A.

    1974-01-01

    A two-dimensional model of the stratosphere and mesosphere has recently been developed at Ames Research Center. The model contains chemistry based on 18 species that are solved for at each step and a seasonally-varying transport model based on both winds and eddy transport. The model is described and a preliminary assessment of the impact of supersonic aircraft flights on the ozone layer is given.

  20. Assessment of Turbulence-Chemistry Interaction Models in the National Combustion Code (NCC) - Part I

    NASA Technical Reports Server (NTRS)

    Wey, Thomas Changju; Liu, Nan-suey

    2011-01-01

    This paper describes the implementations of the linear-eddy model (LEM) and an Eulerian FDF/PDF model in the National Combustion Code (NCC) for the simulation of turbulent combustion. The impacts of these two models, along with the so called laminar chemistry model, are then illustrated via the preliminary results from two combustion systems: a nine-element gas fueled combustor and a single-element liquid fueled combustor.

  1. AN INDOOR AIR QUALITY MODEL FOR PARTICULATE MATTER

    EPA Science Inventory

    Thye paper discusses an indoor air quality (IAQ) model for particulate matter (PM). The standard for PM < 2.5 micrometers in aerodynamic diameter (PM 2.5) proposed by the U.S. EPA has produced considerable interest in indoor exposures to PM. IAQ models provide a useful tool for...

  2. Air Quality Modeling of Traffic-related Air Pollutants for the NEXUS Study

    EPA Science Inventory

    The paper presents the results of the model applications to estimate exposure metrics in support of an epidemiologic study in Detroit, Michigan. A major challenge in traffic-related air pollution exposure studies is the lack of information regarding pollutant exposure characteriz...

  3. Merging curriculum design with chemical epistemology: A case of teaching and learning chemistry through modeling

    NASA Astrophysics Data System (ADS)

    Erduran, Sibel

    The central problem underlying this dissertation is the design of learning environments that enable the teaching and learning of chemistry through modeling. Significant role of models in chemistry knowledge is highlighted with a shift in emphasis from conceptual to epistemological accounts of models. Research context is the design and implementation of student centered Acids & Bases Curriculum, developed as part of Project SEPIA. Qualitative study focused on 3 curriculum activities conducted in one 7th grade class of 19 students in an urban, public middle school in eastern United States. Questions guiding the study were: (a) How can learning environments be designed to promote growth of chemistry knowledge through modeling? (b) What epistemological criteria facilitate learning of growth of chemistry knowledge through modeling? Curriculum materials, and verbal data from whole class conversations and student group interviews were analyzed. Group interviews consisted of same 4 students, selected randomly before curriculum implementation, and were conducted following each activity to investigate students' developing understandings of models. Theoretical categories concerning definition, properties and kinds of models as well as educational and chemical models informed curriculum design, and were redefined as codes in the analysis of verbal data. Results indicate more diversity of codes in student than teacher talk across all activities. Teacher concentrated on educational and chemical models. A significant finding is that model properties such as 'compositionality' and 'projectability' were not present in teacher talk as expected by curriculum design. Students did make reference to model properties. Another finding is that students demonstrate an understanding of models characterized by the seventeenth century Lemery model of acids and bases. Two students' developing understandings of models across curriculum implementation suggest that curriculum bears some change in

  4. Assessing The Policy Relevance of Regional Air Quality Models

    NASA Astrophysics Data System (ADS)

    Holloway, T.

    This work presents a framework for discussing the policy relevance of models, and regional air quality models in particular. We define four criteria: 1) The scientific status of the model; 2) Its ability to address primary environmental concerns; 3) The position of modeled environmental issues on the political agenda; and 4) The role of scientific input into the policy process. This framework is applied to current work simulating the transport of nitric acid in Asia with the ATMOS-N model, to past studies on air pollution transport in Europe with the EMEP model, and to future applications of the United States Environmental Protection Agency (US EPA) Models-3. The Lagrangian EMEP model provided critical input to the development of the 1994 Oslo and 1999 Gothenburg Protocols to the Convention on Long-Range Transbound- ary Air Pollution, as well as to the development of EU directives, via its role as a component of the RAINS integrated assessment model. Our work simulating reactive nitrogen in Asia follows the European example in part, with the choice of ATMOS-N, a regional Lagrangian model to calculate source-receptor relationships for the RAINS- Asia integrated assessment model. However, given differences between ATMOS-N and the EMEP model, as well as differences between the scientific and political cli- mates facing Europe ten years ago and Asia today, the role of these two models in the policy process is very different. We characterize the different aspects of policy relevance between these models using our framework, and consider how the current generation US EPA air quality model compares, in light of its Eulerian structure, dif- ferent objectives, and the policy context of the US.

  5. Study and modeling of finite rate chemistry effects in turbulent non-premixed flames

    NASA Technical Reports Server (NTRS)

    Vervisch, Luc

    1993-01-01

    The development of numerical models that reflect some of the most important features of turbulent reacting flows requires information about the behavior of key quantities in well defined combustion regimes. In turbulent flames, the coupling between turbulent and chemical processes is so strong that it is extremely difficult to isolate the role played by one individual physical phenomenon. Direct numerical simulation (hereafter DNS) allows us to study in detail the turbulence-chemistry interaction in some restricted but completely defined situations. Globally, non-premixed flames are controlled by two limiting regimes: the fast chemistry case, where the turbulent flame can be pictured as a random distribution of local chemical equilibrium problems; and the slow chemistry case, where the chemistry integrates in time the turbulent fluctuations. The Damkoehler number, ratio of a mechanical time scale to chemical time scale, is used to distinguish between these regimes. Today most of the industrial computer codes are able to perform predictions in the hypothesis of local equilibrium chemistry using a presumed shape for the probability density function (pdt) of the conserved scalar. However, the finite rate chemistry situation is of great interest because industrial burners usually generate regimes in which, at some points, the flame is undergoing local extinction or at least non-equilibrium situations. Moreover, this variety of situations strongly influences the production of pollutants. To quantify finite rate chemistry effect, the interaction between a non-premixed flame and a free decaying turbulence is studied using DNS. The attention is focused on the dynamic of extinction, and an attempt is made to quantify the effect of the reaction on the small scale mixing process. The unequal diffusivity effect is also addressed. Finally, a simple turbulent combustion model based on the DNS observations and tractable in real flow configurations is proposed.

  6. The GEOS-Chemistry-Climate Model (CCM), Versions 1,2 and 3

    NASA Technical Reports Server (NTRS)

    Pawson, Steven; Nielsen, Eric; Duncan, Bryan; Stolarski, Richard

    2009-01-01

    This paper examines evolution of key ozone and climate aspects in our range of Goddard Earth Observing System Models, Versions 1-3. Version 1 (Pawson et al., 2008; )GR) used GSFC stratospheric ozone chemistry in GEOS-4 GCM. A chronic high bias in polar ozone at low chlorine loading persisted into Version 2, which used the GEQS-5 GCM and the same chemistry. This is much improved in Version 3, which uses the GMI-COMBO stratosphere-troposphere chemistry. A dynamical problem with Version 1, the overactive nature of the Antarctic polar vortex, is corrected in Versions 2 and 3, when GEQS-5 replaces GEO5-4. Other changes between the various model versions will be documented.

  7. Spatial air pollution modelling for a West-African town.

    PubMed

    Gebreab, Sirak Zenebe; Vienneau, Danielle; Feigenwinter, Christian; Bâ, Hâmpaté; Cissé, Guéladio; Tsai, Ming-Yi

    2015-01-01

    Land use regression (LUR) modelling is a common approach used in European and Northern American epidemiological studies to assess urban and traffic related air pollution exposures. Studies applying LUR in Africa are lacking. A need exists to understand if this approach holds for an African setting, where urban features, pollutant exposures and data availability differ considerably from other continents. We developed a parsimonious regression model based on 48-hour nitrogen dioxide (NO2) concentrations measured at 40 sites in Kaédi, a medium sized West-African town, and variables generated in a geographic information system (GIS). Road variables and settlement land use characteristics were found to be important predictors of 48-hour NO2 concentration in the model. About 68% of concentration variability in the town was explained by the model. The model was internally validated by leave-one-out cross-validation and it was found to perform moderately well. Furthermore, its parameters were robust to sampling variation. We applied the model at 100 m pixels to create a map describing the broad spatial pattern of NO2 across Kaédi. In this research, we demonstrated the potential for LUR as a valid, cost-effective approach for air pollution modelling and mapping in an African town. If the methodology were to be adopted by environmental and public health authorities in these regions, it could provide a quick assessment of the local air pollution burden and potentially support air pollution policies and guidelines. PMID:26618306

  8. Prediction of hydrodynamics and chemistry of confined turbulent methane-air frames in a two concentric tube combustor

    NASA Technical Reports Server (NTRS)

    Markatos, N. C.; Spalding, D. B.; Srivatsa, S. K.

    1978-01-01

    A formulation of the governing partial differential equations for fluid flow and reacting chemical species in a two-concentric-tube combustor is presented. A numerical procedure for the solution of the governing differential equations is described and models for chemical-equilibrium and chemical-kinetics calculations are presented. The chemical-equilibrium model is used to characterize the hydrocarbon reactions. The chemical-kinetics model is used to predict the concentrations of the oxides of nitrogen. The combustor considered consists of two coaxial ducts. Concentric streams of gaseous fuel and air enter the inlet duct at one end; the flow then reverses and flows out through the outer duct. Two sample cases with specified inlet and boundary conditions are considered and the results are discussed.

  9. An updated model for millimeter wave propagation in moist air

    NASA Astrophysics Data System (ADS)

    Liebe, H. J.

    1985-10-01

    A practical atmospheric Millimeter-Wave Propagation Model is formulated that predicts attenuation, delay, and noise properties of moist air for frequencies up to 1000 GHz. Input variables are height distributions (0-30 km) of pressure, temperature, humidity, and suspended droplet concentration along an anticipated radio path. Spectroscopic data consists of more than 450 parameters describing local O2 and H2O absorption lines complemented by continuum spectra for dry air, water vapor, and hydrosols. For a model limited to frequencies below GHz, the number of spectroscopic parameters can be reduced to less than 200. Recent laboratory measurements at 138 GHz absolute attenuation rates for simulated air with water vapor pressures up to saturation allow the formulation of an improved, though empirical water vapor continuum. Model predictions are compared with selected (2.5-430 GHz) data from both laboratory and field experiments. In general, good agreement is obtained.

  10. Mathematical model of an air-filled alpha stirling refrigerator

    NASA Astrophysics Data System (ADS)

    McFarlane, Patrick; Semperlotti, Fabio; Sen, Mihir

    2013-10-01

    This work develops a mathematical model for an alpha Stirling refrigerator with air as the working fluid and will be useful in optimizing the mechanical design of these machines. Two pistons cyclically compress and expand air while moving sinusoidally in separate chambers connected by a regenerator, thus creating a temperature difference across the system. A complete non-linear mathematical model of the machine, including air thermodynamics, and heat transfer from the walls, as well as heat transfer and fluid resistance in the regenerator, is developed. Non-dimensional groups are derived, and the mathematical model is numerically solved. The heat transfer and work are found for both chambers, and the coefficient of performance of each chamber is calculated. Important design parameters are varied and their effect on refrigerator performance determined. This sensitivity analysis, which shows what the significant parameters are, is a useful tool for the design of practical Stirling refrigeration systems.

  11. Period adding cascades: experiment and modeling in air bubbling.

    PubMed

    Pereira, Felipe Augusto Cardoso; Colli, Eduardo; Sartorelli, José Carlos

    2012-03-01

    Period adding cascades have been observed experimentally/numerically in the dynamics of neurons and pancreatic cells, lasers, electric circuits, chemical reactions, oceanic internal waves, and also in air bubbling. We show that the period adding cascades appearing in bubbling from a nozzle submerged in a viscous liquid can be reproduced by a simple model, based on some hydrodynamical principles, dealing with the time evolution of two variables, bubble position and pressure of the air chamber, through a system of differential equations with a rule of detachment based on force balance. The model further reduces to an iterating one-dimensional map giving the pressures at the detachments, where time between bubbles come out as an observable of the dynamics. The model has not only good agreement with experimental data, but is also able to predict the influence of the main parameters involved, like the length of the hose connecting the air supplier with the needle, the needle radius and the needle length.

  12. Joint space-time geostatistical model for air quality surveillance

    NASA Astrophysics Data System (ADS)

    Russo, A.; Soares, A.; Pereira, M. J.

    2009-04-01

    Air pollution and peoples' generalized concern about air quality are, nowadays, considered to be a global problem. Although the introduction of rigid air pollution regulations has reduced pollution from industry and power stations, the growing number of cars on the road poses a new pollution problem. Considering the characteristics of the atmospheric circulation and also the residence times of certain pollutants in the atmosphere, a generalized and growing interest on air quality issues led to research intensification and publication of several articles with quite different levels of scientific depth. As most natural phenomena, air quality can be seen as a space-time process, where space-time relationships have usually quite different characteristics and levels of uncertainty. As a result, the simultaneous integration of space and time is not an easy task to perform. This problem is overcome by a variety of methodologies. The use of stochastic models and neural networks to characterize space-time dispersion of air quality is becoming a common practice. The main objective of this work is to produce an air quality model which allows forecasting critical concentration episodes of a certain pollutant by means of a hybrid approach, based on the combined use of neural network models and stochastic simulations. A stochastic simulation of the spatial component with a space-time trend model is proposed to characterize critical situations, taking into account data from the past and a space-time trend from the recent past. To identify near future critical episodes, predicted values from neural networks are used at each monitoring station. In this paper, we describe the design of a hybrid forecasting tool for ambient NO2 concentrations in Lisbon, Portugal.

  13. The Role of Water Chemistry in Marine Aquarium Design: A Model System for a General Chemistry Class

    ERIC Educational Resources Information Center

    Keaffaber, Jeffrey J.; Palma, Ramiro; Williams, Kathryn R.

    2008-01-01

    Water chemistry is central to aquarium design, and it provides many potential applications for discussion in undergraduate chemistry and engineering courses. Marine aquaria and their life support systems feature many chemical processes. A life support system consists of the entire recirculation system, as well as the habitat tank and all ancillary…

  14. Chemistry, Life, the Universe, and Everything: A New Approach to General Chemistry, and a Model for Curriculum Reform

    ERIC Educational Resources Information Center

    Cooper, Melanie; Klymkowsky, Michael

    2013-01-01

    The history of general chemistry is one of almost constant calls for reform, yet over the past 60 years little of substance has changed. Those reforms that have been implemented are almost entirely concerned with how the course is taught, rather than what is to be learned. Here we briefly discuss the history of the general chemistry curriculum and…

  15. Natural Air-Sea Flux of CO2 in Simulations of the NASA-GISS Climate Model: Sensitivity to the Physical Ocean Model Formulation

    NASA Technical Reports Server (NTRS)

    Romanou, A.; Gregg, Watson W.; Romanski, J.; Kelley, M.; Bleck, R.; Healy, R.; Nazarenko, L.; Russell, G.; Schmidt, G. A.; Sun, S.; Tausnev, N.

    2013-01-01

    Results from twin control simulations of the preindustrial CO2 gas exchange (natural flux of CO2) between the ocean and the atmosphere are presented here using the NASA-GISS climate model, in which the same atmospheric component (modelE2) is coupled to two different ocean models, the Russell ocean model and HYCOM. Both incarnations of the GISS climate model are also coupled to the same ocean biogeochemistry module (NOBM) which estimates prognostic distributions for biotic and abiotic fields that influence the air-sea flux of CO2. Model intercomparison is carried out at equilibrium conditions and model differences are contrasted with biases from present day climatologies. Although the models agree on the spatial patterns of the air-sea flux of CO2, they disagree on the strength of the North Atlantic and Southern Ocean sinks mainly because of kinematic (winds) and chemistry (pCO2) differences rather than thermodynamic (SST) ones. Biology/chemistry dissimilarities in the models stem from the different parameterizations of advective and diffusive processes, such as overturning, mixing and horizontal tracer advection and to a lesser degree from parameterizations of biogeochemical processes such as gravitational settling and sinking. The global meridional overturning circulation illustrates much of the different behavior of the biological pump in the two models, together with differences in mixed layer depth which are responsible for different SST, DIC and nutrient distributions in the two models and consequently different atmospheric feedbacks (in the wind, net heat and freshwater fluxes into the ocean).

  16. Nonequilibrium radiation and chemistry models for aerocapture vehicle flowfields

    NASA Technical Reports Server (NTRS)

    Carlson, Leland A.

    1993-01-01

    The period from Jan. 1993 thru Aug. 1993 is covered. The primary tasks during this period were the development of a single and multi-vibrational temperature preferential vibration-dissociation coupling model, the development of a normal shock nonequilibrium radiation-gasdynamic coupling model based upon the blunt body model, and the comparison of results obtained with these models with experimental data. In addition, an extensive series of computations were conducted using the blunt body model to develop a set of reference results covering a wide range of vehicle sizes, altitudes, and entry velocities.

  17. Modeling urban air pollution with optimized hierarchical fuzzy inference system.

    PubMed

    Tashayo, Behnam; Alimohammadi, Abbas

    2016-10-01

    Environmental exposure assessments (EEA) and epidemiological studies require urban air pollution models with appropriate spatial and temporal resolutions. Uncertain available data and inflexible models can limit air pollution modeling techniques, particularly in under developing countries. This paper develops a hierarchical fuzzy inference system (HFIS) to model air pollution under different land use, transportation, and meteorological conditions. To improve performance, the system treats the issue as a large-scale and high-dimensional problem and develops the proposed model using a three-step approach. In the first step, a geospatial information system (GIS) and probabilistic methods are used to preprocess the data. In the second step, a hierarchical structure is generated based on the problem. In the third step, the accuracy and complexity of the model are simultaneously optimized with a multiple objective particle swarm optimization (MOPSO) algorithm. We examine the capabilities of the proposed model for predicting daily and annual mean PM2.5 and NO2 and compare the accuracy of the results with representative models from existing literature. The benefits provided by the model features, including probabilistic preprocessing, multi-objective optimization, and hierarchical structure, are precisely evaluated by comparing five different consecutive models in terms of accuracy and complexity criteria. Fivefold cross validation is used to assess the performance of the generated models. The respective average RMSEs and coefficients of determination (R (2)) for the test datasets using proposed model are as follows: daily PM2.5 = (8.13, 0.78), annual mean PM2.5 = (4.96, 0.80), daily NO2 = (5.63, 0.79), and annual mean NO2 = (2.89, 0.83). The obtained results demonstrate that the developed hierarchical fuzzy inference system can be utilized for modeling air pollution in EEA and epidemiological studies.

  18. AQA - Air Quality model for Austria - Evaluation and Developments

    NASA Astrophysics Data System (ADS)

    Hirtl, M.; Krüger, B. C.; Baumann-Stanzer, K.; Skomorowski, P.

    2009-04-01

    The regional weather forecast model ALADIN of the Central Institute for Meteorology and Geodynamics (ZAMG) is used in combination with the chemical transport model CAMx (www.camx.com) to conduct forecasts of gaseous and particulate air pollution over Europe. The forecasts which are done in cooperation with the University of Natural Resources and Applied Life Sciences in Vienna (BOKU) are supported by the regional governments since 2005 with the main interest on the prediction of tropospheric ozone. The daily ozone forecasts are evaluated for the summer 2008 with the observations of about 150 air quality stations in Austria. In 2008 the emission-model SMOKE was integrated into the modelling system to calculate the biogenic emissions. The anthropogenic emissions are based on the newest EMEP data set as well as on regional inventories for the core domain. The performance of SMOKE is shown for a summer period in 2007. In the frame of the COST-action 728 „Enhancing mesoscale meteorological modelling capabilities for air pollution and dispersion applications", multi-model ensembles are used to conduct an international model evaluation. The model calculations of meteorological- and concentration fields are compared to measurements on the ensemble platform at the Joint Research Centre (JRC) in Ispra. The results for 2 episodes in 2006 show the performance of the different models as well as of the model ensemble.

  19. Air Quality Model System For The Vienna/bratislava Region

    NASA Astrophysics Data System (ADS)

    Krüger, B. C.; Schmittner, W.; Kromp-Kolb, H.

    A model system has been build up, consisting of the mesoscale meteorological fore- cast model MM5 and the chemical air-quality model CAMx. The coarse grid covers central Europe. By nesting, a spatial resolution of 3 km is reached for the core area, which includes the cities of Vienna (Austria) and Bratislava (Slovakia). In a first approach, the model system has been applied to a 6-day period in Febru- ary 1997, which was characterized by stagnant meteorological conditions. During this episode, primary pollutants like CO and NO2 have been compared with ambient mea- surements for the validation of the new model system. In the future it is foreseen to improve the spatial resolution, to apply the model system also for ozone and particulates, and to utilize it for a short-time forecast of air-quality parameters.

  20. Modeling the Environmental Impact of Air Traffic Operations

    NASA Technical Reports Server (NTRS)

    Chen, Neil

    2011-01-01

    There is increased interest to understand and mitigate the impacts of air traffic on the climate, since greenhouse gases, nitrogen oxides, and contrails generated by air traffic can have adverse impacts on the climate. The models described in this presentation are useful for quantifying these impacts and for studying alternative environmentally aware operational concepts. These models have been developed by leveraging and building upon existing simulation and optimization techniques developed for the design of efficient traffic flow management strategies. Specific enhancements to the existing simulation and optimization techniques include new models that simulate aircraft fuel flow, emissions and contrails. To ensure that these new models are beneficial to the larger climate research community, the outputs of these new models are compatible with existing global climate modeling tools like the FAA's Aviation Environmental Design Tool.

  1. Modeling of membrane processes for air revitalization and water recovery

    NASA Technical Reports Server (NTRS)

    Lange, Kevin E.; Foerg, Sandra L.; Dall-Bauman, Liese A.

    1992-01-01

    Gas-separation and reverse-osmosis membrane models are being developed in conjunction with membrane testing at NASA JSC. The completed gas-separation membrane model extracts effective component permeabilities from multicomponent test data, and predicts the effects of flow configuration, operating conditions, and membrane dimensions on module performance. Variable feed- and permeate-side pressures are considered. The model has been applied to test data for hollow-fiber membrane modules with simulated cabin-air feeds. Results are presented for a membrane designed for air drying applications. Extracted permeabilities are used to predict the effect of operating conditions on water enrichment in the permeate. A first-order reverse-osmosis model has been applied to test data for spiral wound membrane modules with a simulated hygiene water feed. The model estimates an effective local component rejection coefficient under pseudosteady-state conditions. Results are used to define requirements for a detailed reverse-osmosis model.

  2. Mathematical models for predicting indoor air quality from smoking activity.

    PubMed Central

    Ott, W R

    1999-01-01

    Much progress has been made over four decades in developing, testing, and evaluating the performance of mathematical models for predicting pollutant concentrations from smoking in indoor settings. Although largely overlooked by the regulatory community, these models provide regulators and risk assessors with practical tools for quantitatively estimating the exposure level that people receive indoors for a given level of smoking activity. This article reviews the development of the mass balance model and its application to predicting indoor pollutant concentrations from cigarette smoke and derives the time-averaged version of the model from the basic laws of conservation of mass. A simple table is provided of computed respirable particulate concentrations for any indoor location for which the active smoking count, volume, and concentration decay rate (deposition rate combined with air exchange rate) are known. Using the indoor ventilatory air exchange rate causes slightly higher indoor concentrations and therefore errs on the side of protecting health, since it excludes particle deposition effects, whereas using the observed particle decay rate gives a more accurate prediction of indoor concentrations. This table permits easy comparisons of indoor concentrations with air quality guidelines and indoor standards for different combinations of active smoking counts and air exchange rates. The published literature on mathematical models of environmental tobacco smoke also is reviewed and indicates that these models generally give good agreement between predicted concentrations and actual indoor measurements. PMID:10350523

  3. Mathematical model of one-man air revitalization system

    NASA Technical Reports Server (NTRS)

    1976-01-01

    A mathematical model was developed for simulating the steady state performance in electrochemical CO2 concentrators which utilize (NMe4)2 CO3 (aq.) electrolyte. This electrolyte, which accommodates a wide range of air relative humidity, is most suitable for one-man air revitalization systems. The model is based on the solution of coupled nonlinear ordinary differential equations derived from mass transport and rate equations for the processes which take place in the cell. The boundary conditions are obtained by solving the mass and energy transport equations. A shooting method is used to solve the differential equations.

  4. Modeling Air Stripping of Ammonia in an Agitated Vessel

    SciTech Connect

    Kofi, Adu-Wusu; Martino, Christopher J.; Wilmarth, William R.; Bennett, William M.; Peters, Robert s.

    2005-11-29

    A model has been developed to predict the rate of removal of ammonia (NH{sub 3}) from solution in a sparged agitated vessel. The model is first-order with respect to liquid-phase concentration of NH{sub 3}. The rate constant for the first-order equation is a function of parameters related to the vessel/impeller characteristics, the air/liquid properties as well as the process conditions. However, the vessel/impeller characteristics, the air/liquid properties, and the process conditions reduce the rate constant dependence to only three parameters, namely, the air sparge rate, the liquid volume or batch size, and the Henry's law constant of NH{sub 3} for the liquid or solution. Thus, the rate of removal is not mass-transfer limited. High air sparge rates, high temperatures, and low liquid volumes or batch sizes increase the rate of removal of NH{sub 3} from solution. The Henry's law constant effect is somewhat reflected in the temperature since Henry's law constant increases with increasing temperature. Data obtained from actual air stripping operation agree fairly well with the model predictions.

  5. An effort for developing a seamless transport modeling and remote sensing system for air pollutants

    NASA Astrophysics Data System (ADS)

    Nakajima, T.; Goto, D.; Dai, T.; Misawa, S.; Uchida, J.; Schutgens, N.; Hashimoto, M.; Oikawa, E.; Takenaka, H.; Tsuruta, H.; Inoue, T.; Higurashi, A.

    2015-12-01

    Wide area of the globe, like Asian region, still suffers from a large emission of air pollutants and cause serious impacts on the earth's climate and the public health of the area. Launch of an international initiative, Climate and Clean Air Coalition (CCAC), is an example of efforts to ease the difficulties by reducing Short-Lived Climate Pollutants (SLCPs), i.e., black carbon aerosol, methane and other short-lived atmospheric materials that heat the earth's system, along with long-lived greenhouse gas mitigation. Impact evaluation of the air pollutants, however, has large uncertainties. We like to introduce a recent effort of projects MEXT/SALSA and MOEJ/S-12 to develop a seamless transport model for atmospheric constituents, NICAM-Chem, that is flexible enough to cover global scale to regional scale by the NICAM nonhydrostatic dynamic core (NICAM), coupled with SPRINTARS aerosol model, CHASER atmospheric chemistry model and with their three computational grid systems, i.e. quasi homogeneous grids, stretched grids and diamond grids. A local ensemble transform Kalman filter/smoother with this modeling system was successfully applied to data from MODIS, AERONET, and CALIPSO for global assimilation/inversion and surface SPM and SO2 air pollution monitoring networks for Japanese area assimilation. My talk will be extended to discuss an effective utility of satellite remote sensing of aerosols using Cloud and Aerosol Imager (CAI) on board the GOSAT satellite and Advanced Himawari Imager (AHI) on board the new third generation geostationary satellite, Himawari-8. The CAI has a near-ultraviolet channel of 380nm with 500m spatial resolution and the AHI has high frequency measurement capability of every 10 minutes. These functions are very effective for accurate land aerosol remote sensing, so that a combination with the developed aerosol assimilation system is promising.

  6. CAChe Molecular Modeling: A Visualization Tool Early in the Undergraduate Chemistry Curriculum.

    ERIC Educational Resources Information Center

    Crouch, R. David; And Others

    1996-01-01

    Describes a "Synthesis and Reactivity" curriculum that focuses on the correlation of laboratory experiments with lecture topics and the extension of laboratory exercises beyond the usual four-hour period. Highlights experiments developed and an out-of-class computational chemistry exercise using CAChe, a versatile molecular modeling software…

  7. Examination of Bond Properties through Infrared Spectroscopy and Molecular Modeling in the General Chemistry Laboratory

    ERIC Educational Resources Information Center

    Csizmar, Clifford M.; Force, Dee Ann; Warner, Don L.

    2012-01-01

    A concerted effort has been made to increase the opportunities for undergraduate students to address scientific problems employing the processes used by practicing chemists. As part of this effort, an infrared (IR) spectroscopy and molecular modeling experiment was developed for the first-year general chemistry laboratory course. In the…

  8. Looking beyond Lewis Structures: A General Chemistry Molecular Modeling Experiment Focusing on Physical Properties and Geometry

    ERIC Educational Resources Information Center

    Linenberger, Kimberly J.; Cole, Renee S.; Sarkar, Somnath

    2011-01-01

    We present a guided-inquiry experiment using Spartan Student Version, ready to be adapted and implemented into a general chemistry laboratory course. The experiment provides students an experience with Spartan Molecular Modeling software while discovering the relationships between the structure and properties of molecules. Topics discussed within…

  9. Preservice Teachers' Pedagogical Content Knowledge of Using Particle Models in Teaching Chemistry

    ERIC Educational Resources Information Center

    De Jong, Onno; Van Driel, Jan H.; Verloop, Nico

    2005-01-01

    In this article, we describe the results of a study of the pedagogical content knowledge (PCK) of preservice chemistry teachers in the context of a postgraduate teacher education program. A group of preservice teachers (n = 12) took part in an experimental introductory course module about the use of particle models to help secondary school…

  10. Modeling Chemistry for Effective Chemical Education: An Interview with Ronald J. Gillespie

    ERIC Educational Resources Information Center

    Cardellini, Liberato

    2010-01-01

    Ronald J. Gillespie, the inventor of the Valence Shell Electron Pair Repulsion (VSEPR) model, relates how his career as researcher in Christopher Ingold's laboratories started. Gillespie developed a passion for chemistry and chemical education, searching for more appropriate and interesting ways to transmit the essential knowledge and enthusiasm…

  11. Mathematics Models in Chemistry--An Innovation for Non-Mathematics and Non-Science Majors

    ERIC Educational Resources Information Center

    Rash, Agnes M.; Zurbach, E. Peter

    2004-01-01

    The intention of this article is to present a year-long interdisciplinary course, Mathematical Models in Chemistry. The course is comprised of eleven units, each of which has both a mathematical and a chemical component. A syllabus of the course is given and the format of the class is explained. The interaction of the professors and the content is…

  12. Why has the bohr-sommerfeld model of the atom been ignoredby general chemistry textbooks?

    PubMed

    Niaz, Mansoor; Cardellini, Liberato

    2011-12-01

    Bohr's model of the atom is considered to be important by general chemistry textbooks. A major shortcoming of this model was that it could not explain the spectra of atoms containing more than one electron. In order to increase the explanatory power of the model, Sommerfeld hypothesized the existence of elliptical orbits. This study has the following objectives: 1) Formulation of criteria based on a history and philosophy of science framework; and 2) Evaluation of university-level general chemistry textbooks based on the criteria, published in Italy and U.S.A. Presentation of a textbook was considered to be "satisfactory" if it included a description of the Bohr-Sommerfeld model along with diagrams of the elliptical orbits. Of the 28 textbooks published in Italy that were analyzed, only five were classified as "satisfactory". Of the 46 textbooks published in U.S.A., only three were classified as "satisfactory". This study has the following educational implications: a) Sommerfeld's innovation (auxiliary hypothesis) by introducing elliptical orbits, helped to restore the viability of Bohr's model; b) Bohr-Sommerfeld's model went no further than the alkali metals, which led scientists to look for other models; c) This clearly shows that scientific models are tentative in nature; d) Textbook authors and chemistry teachers do not consider the tentative nature of scientific knowledge to be important; e) Inclusion of the Bohr-Sommerfeld model in textbooks can help our students to understand how science progresses.

  13. Analysis of mid-tropospheric carbon monoxide data using a three- dimensional Global atmospheric Chemistry numerical Model

    SciTech Connect

    Easter, R.C.; Saylor, R.D.; Chapman, E.G.

    1993-12-01

    The GChM atmospheric chemistry and transport model has been used to analyze the mid-tropospheric CO dataset obtained from NASA`s Measurement of Air Pollution by Satellites (MAPS) program. Fourteen simulations with a 3.75 horizontal resolution have been performed, including a base case and 13 sensitivity runs. The model reproduces many, but not all, of the major features of the MAPS dataset. Locations of peak CO mixing ratios associated with biomass burning as observed in the MAPS experiment are slightly farther south than the model result, indicating either greater horizontal transport than present in the model representation or a spatial difference between the location of modeled biomass fires and actual fires. The current version of GChM was shown to be relatively insensitive to the magnitude of the prescribed NO{sub x} and O{sub 3} global distributions and very insensitive to the depth of the mixed layer as parameterized in the model. Cloud convective transport was shown to play an important role in venting boundary layer CO to the free troposphere. This result agrees with prior meteorological analyses of the MAPS dataset that have-indirectly inferred the presence of convective activity through satellite-based information. Work is continuing to analyze the results of these simulations further and to perform more detailed comparisons between model results and MAPS data.

  14. Inter-comparison and performance evaluation of chemistry transport models over Indian region

    NASA Astrophysics Data System (ADS)

    Govardhan, Gaurav R.; Nanjundiah, Ravi S.; Satheesh, S. K.; Moorthy, K. Krishna; Takemura, Toshihiko

    2016-01-01

    Aerosol loading over the South Asian region has the potential to affect the monsoon rainfall, Himalayan glaciers and regional air-quality, with implications for the billions in this region. While field campaigns and network observations provide primary data, they tend to be location/season specific. Numerical models are useful to regionalize such location-specific data. Studies have shown that numerical models underestimate the aerosol scenario over the Indian region, mainly due to shortcomings related to meteorology and the emission inventories used. In this context, we have evaluated the performance of two such chemistry-transport models: WRF-Chem and SPRINTARS over an India-centric domain. The models differ in many aspects including physical domain, horizontal resolution, meteorological forcing and so on etc. Despite these differences, both the models simulated similar spatial patterns of Black Carbon (BC) mass concentration, (with a spatial correlation of 0.9 with each other), and a reasonable estimates of its concentration, though both of them under-estimated vis-a-vis the observations. While the emissions are lower (higher) in SPRINTARS (WRF-Chem), overestimation of wind parameters in WRF-Chem caused the concentration to be similar in both models. Additionally, we quantified the underestimations of anthropogenic BC emissions in the inventories used these two models and three other widely used emission inventories. Our analysis indicates that all these emission inventories underestimate the emissions of BC over India by a factor that ranges from 1.5 to 2.9. We have also studied the model simulations of aerosol optical depth over the Indian region. The models differ significantly in simulations of AOD, with WRF-Chem having a better agreement with satellite observations of AOD as far as the spatial pattern is concerned. It is important to note that in addition to BC, dust can also contribute significantly to AOD. The models differ in simulations of the spatial

  15. Crystal Model Kits for Use in the General Chemistry Laboratory.

    ERIC Educational Resources Information Center

    Kildahl, Nicholas J.; And Others

    1986-01-01

    Dynamic crystal model kits are described. Laboratory experiments in which students use these kits to build models have been extremely successful in providing them with an understanding of the three-dimensional structures of the common cubic unit cells as well as hexagonal and cubic closest-packing of spheres. (JN)

  16. Economic damages of ozone air pollution to crops using combined air quality and GIS modelling

    NASA Astrophysics Data System (ADS)

    Vlachokostas, Ch.; Nastis, S. A.; Achillas, Ch.; Kalogeropoulos, K.; Karmiris, I.; Moussiopoulos, N.; Chourdakis, E.; Banias, G.; Limperi, N.

    2010-09-01

    This study aims at presenting a combined air quality and GIS modelling methodological approach in order to estimate crop damages from photochemical air pollution, depict their spatial resolution and assess the order of magnitude regarding the corresponding economic damages. The analysis is conducted within the Greater Thessaloniki Area, Greece, a Mediterranean territory which is characterised by high levels of photochemical air pollution and considerable agricultural activity. Ozone concentration fields for 2002 and for specific emission reduction scenarios for the year 2010 were estimated with the Ozone Fine Structure model in the area under consideration. Total economic damage to crops turns out to be significant and estimated to be approximately 43 M€ for the reference year. Production of cotton presents the highest economic loss, which is over 16 M€, followed by table tomato (9 M€), rice (4.2 M€), wheat (4 M€) and oilseed rape (2.8 M€) cultivations. Losses are not spread uniformly among farmers and the major losses occur in areas with valuable ozone-sensitive crops. The results are very useful for highlighting the magnitude of the total economic impacts of photochemical air pollution to the area's agricultural sector and can potentially be used for comparison with studies worldwide. Furthermore, spatial analysis of the economic damage could be of importance for governmental authorities and decision makers since it provides an indicative insight, especially if the economic instruments such as financial incentives or state subsidies to farmers are considered.

  17. Modelled air pollution levels versus EC air quality legislation - results from high resolution simulation.

    PubMed

    Chervenkov, Hristo

    2013-12-01

    An appropriate method for evaluating the air quality of a certain area is to contrast the actual air pollution levels to the critical ones, prescribed in the legislative standards. The application of numerical simulation models for assessing the real air quality status is allowed by the legislation of the European Community (EC). This approach is preferable, especially when the area of interest is relatively big and/or the network of measurement stations is sparse, and the available observational data are scarce, respectively. Such method is very efficient for similar assessment studies due to continuous spatio-temporal coverage of the obtained results. In the study the values of the concentration of the harmful substances sulphur dioxide, (SO2), nitrogen dioxide (NO2), particulate matter - coarse (PM10) and fine (PM2.5) fraction, ozone (O3), carbon monoxide (CO) and ammonia (NH3) in the surface layer obtained from modelling simulations with resolution 10 km on hourly bases are taken to calculate the necessary statistical quantities which are used for comparison with the corresponding critical levels, prescribed in the EC directives. For part of them (PM2.5, CO and NH3) this is done for first time with such resolution. The computational grid covers Bulgaria entirely and some surrounding territories and the calculations are made for every year in the period 1991-2000. The averaged over the whole time slice results can be treated as representative for the air quality situation of the last decade of the former century.

  18. Likelihood of achieving air quality targets under model uncertainties.

    PubMed

    Digar, Antara; Cohan, Daniel S; Cox, Dennis D; Kim, Byeong-Uk; Boylan, James W

    2011-01-01

    Regulatory attainment demonstrations in the United States typically apply a bright-line test to predict whether a control strategy is sufficient to attain an air quality standard. Photochemical models are the best tools available to project future pollutant levels and are a critical part of regulatory attainment demonstrations. However, because photochemical models are uncertain and future meteorology is unknowable, future pollutant levels cannot be predicted perfectly and attainment cannot be guaranteed. This paper introduces a computationally efficient methodology for estimating the likelihood that an emission control strategy will achieve an air quality objective in light of uncertainties in photochemical model input parameters (e.g., uncertain emission and reaction rates, deposition velocities, and boundary conditions). The method incorporates Monte Carlo simulations of a reduced form model representing pollutant-precursor response under parametric uncertainty to probabilistically predict the improvement in air quality due to emission control. The method is applied to recent 8-h ozone attainment modeling for Atlanta, Georgia, to assess the likelihood that additional controls would achieve fixed (well-defined) or flexible (due to meteorological variability and uncertain emission trends) targets of air pollution reduction. The results show that in certain instances ranking of the predicted effectiveness of control strategies may differ between probabilistic and deterministic analyses. PMID:21138291

  19. Likelihood of achieving air quality targets under model uncertainties.

    PubMed

    Digar, Antara; Cohan, Daniel S; Cox, Dennis D; Kim, Byeong-Uk; Boylan, James W

    2011-01-01

    Regulatory attainment demonstrations in the United States typically apply a bright-line test to predict whether a control strategy is sufficient to attain an air quality standard. Photochemical models are the best tools available to project future pollutant levels and are a critical part of regulatory attainment demonstrations. However, because photochemical models are uncertain and future meteorology is unknowable, future pollutant levels cannot be predicted perfectly and attainment cannot be guaranteed. This paper introduces a computationally efficient methodology for estimating the likelihood that an emission control strategy will achieve an air quality objective in light of uncertainties in photochemical model input parameters (e.g., uncertain emission and reaction rates, deposition velocities, and boundary conditions). The method incorporates Monte Carlo simulations of a reduced form model representing pollutant-precursor response under parametric uncertainty to probabilistically predict the improvement in air quality due to emission control. The method is applied to recent 8-h ozone attainment modeling for Atlanta, Georgia, to assess the likelihood that additional controls would achieve fixed (well-defined) or flexible (due to meteorological variability and uncertain emission trends) targets of air pollution reduction. The results show that in certain instances ranking of the predicted effectiveness of control strategies may differ between probabilistic and deterministic analyses.

  20. European Air Quality and Climate Change: a numerical modeling study

    NASA Astrophysics Data System (ADS)

    Lacressonniere, G.

    2011-12-01

    In the context of climate change, the evolution of air quality in Europe is a challenging scientific question, despite the political measures taken to limit and reduce anthropogenic emissions. Heat waves, changes in transport pathways or synoptic patterns, increase of emissions in other areas in the world, or for instance possible increase of biogenic emissions or changes in deposition and land use may affect adversely future Air Quality levels in Europe. In the context of a project co-funded by the French environment agency ADEME, a numerical modeling study has begun relying on the tools used by Météo-France for its contribution to the 5th IPCC assessment report, to GMES atmospheric services (MACC FP7 project) and to the French national operational Air Quality platform Prév'Air (http://www.prevair.org). In particular, the MOCAGE 3-D chemical transport model (CTM) is used with a configuration comprising a global (2°) and a European domain (0.2°), allowing representation of both long-range transport of pollutants and European Air Quality at relevant resolutions and with a two-ways coupling. MOCAGE includes 47 layers from the surface to 5hPa. The first step of this project was to assess the impact of meteorological forcings, either analyses ("best" meteorology available for the recent past) or climate runs for the current atmosphere, on air quality hindcasts with MOCAGE over Europe. For these climate runs, we rely on Météo-France Earth-System model CNRM-CM, and particularly the ARPEGE-climate general circulation model for the atmosphere. By studying several key variables for Air Quality (surface and low troposphere concentrations of ozone, nitrogen oxides, volatile organic compounds, radicals, PM,...), we investigated the indicators that are robust, through averages over several years, (monthly averages, frequency of exceedances, AOTs, ...) for a given climate when using climatological forcings instead of analyses, which constitutes the reference. Both

  1. Transient Catalytic Combustor Model With Detailed Gas and Surface Chemistry

    NASA Technical Reports Server (NTRS)

    Struk, Peter M.; Dietrich, Daniel L.; Mellish, Benjamin P.; Miller, Fletcher J.; Tien, James S.

    2005-01-01

    In this work, we numerically investigate the transient combustion of a premixed gas mixture in a narrow, perfectly-insulated, catalytic channel which can represent an interior channel of a catalytic monolith. The model assumes a quasi-steady gas-phase and a transient, thermally thin solid phase. The gas phase is one-dimensional, but it does account for heat and mass transfer in a direction perpendicular to the flow via appropriate heat and mass transfer coefficients. The model neglects axial conduction in both the gas and in the solid. The model includes both detailed gas-phase reactions and catalytic surface reactions. The reactants modeled so far include lean mixtures of dry CO and CO/H2 mixtures, with pure oxygen as the oxidizer. The results include transient computations of light-off and system response to inlet condition variations. In some cases, the model predicts two different steady-state solutions depending on whether the channel is initially hot or cold. Additionally, the model suggests that the catalytic ignition of CO/O2 mixtures is extremely sensitive to small variations of inlet equivalence ratios and parts per million levels of H2.

  2. Energetic electron precipitation impacts on the middle atmosphere: From satellite observations to chemistry-climate modeling

    NASA Astrophysics Data System (ADS)

    Sinnhuber, Miriam; Bender, Stefan; Burrows, John P.; Funke, Bernd; Fytterer, Tilo; Nieder, Holger; Reddmann, Thomas; Stiller, Gabriele; Versick, Stefan; von Clarmann, Thomas; Maik Wissing, Jan

    2016-04-01

    Precipitation of energetic particles - mainly protons from solar coronal mass ejections or electrons accelerated in auroral or geomagnetic storms - directly affects the mesosphere and lower thermosphere. Nitric oxides (N, NO, NO2) and hydrogen radicals (H, OH) are formed by particle impact dissociation and ionization and subsequent ion chemistry reactions. However, the stratosphere and possibly even tropospheric weather systems can be affected indirectly by downward transport of particle-induced nitric oxides from their source regions into the stratosphere during polar winter, subsequent ozone depletion, and dynamical feedbacks with radiative (ozone) heating and cooling. This so-called "EPP indirect effect" forms one aspect of solar-climate interactions which will be recommended to include in chemistry-climate models, e.g., in the upcoming CMIP-6 experiment. We will present recent observations of mesospheric nitric oxide formation due to particle precipitation, as well as downwelling of particle induced NOy. Observations are compared to results from three 3-dimensional global chemistry-climate and chemistry-transport models of the middle atmosphere, and the subsequent ozone depletion is assessed using CCM / CTM model results.

  3. Modeling, Monitoring and Fault Diagnosis of Spacecraft Air Contaminants

    NASA Technical Reports Server (NTRS)

    Ramirez, W. Fred; Skliar, Mikhail; Narayan, Anand; Morgenthaler, George W.; Smith, Gerald J.

    1998-01-01

    Control of air contaminants is a crucial factor in the safety considerations of crewed space flight. Indoor air quality needs to be closely monitored during long range missions such as a Mars mission, and also on large complex space structures such as the International Space Station. This work mainly pertains to the detection and simulation of air contaminants in the space station, though much of the work is easily extended to buildings, and issues of ventilation systems. Here we propose a method with which to track the presence of contaminants using an accurate physical model, and also develop a robust procedure that would raise alarms when certain tolerance levels are exceeded. A part of this research concerns the modeling of air flow inside a spacecraft, and the consequent dispersal pattern of contaminants. Our objective is to also monitor the contaminants on-line, so we develop a state estimation procedure that makes use of the measurements from a sensor system and determines an optimal estimate of the contamination in the system as a function of time and space. The real-time optimal estimates in turn are used to detect faults in the system and also offer diagnoses as to their sources. This work is concerned with the monitoring of air contaminants aboard future generation spacecraft and seeks to satisfy NASA's requirements as outlined in their Strategic Plan document (Technology Development Requirements, 1996).

  4. Modeling Airborne Beryllium Concentrations From Open Air Dynamic Testing

    NASA Astrophysics Data System (ADS)

    Becker, N. M.

    2003-12-01

    A heightened awareness of airborne beryllium contamination from industrial activities was reestablished during the late 1980's and early 1990's when it became recognized that Chronic Beryllium Disease (CBD) had not been eradicated, and that the Occupational Health and Safety Administration standards for occupational air exposure to beryllium may not be sufficiently protective. This was in response to the observed CBD increase in multiple industrial settings where beryllium was manufactured and/or machined, thus producing beryllium particulates which are then available for redistribution by airborne transport. Sampling and modeling design activities were expanded at Los Alamos National Laboratory in New Mexico to evaluate potential airborne beryllium exposure to workers who might be exposed during dynamic testing activities associated with nuclear weapons Stockpile Stewardship. Herein is presented the results of multiple types of collected air measurements that were designed to characterize the production and dispersion of beryllium used in components whose performance is evaluated during high explosive detonation at open air firing sites. Data from fallout, high volume air, medium volume air, adhesive film, particle size impactor, and fine-particulate counting techniques will be presented, integrated, and applied in dispersion modeling to assess potential onsite and offsite personal exposures resulting from dynamic testing activities involving beryllium.

  5. Scale Issues in Air Quality Modeling Policy Support

    EPA Science Inventory

    This study examines the issues relating to the use of regional photochemical air quality models for evaluating their performance in reproducing the spatio-temporal features embedded in the observations and for designing emission control strategies needed to achieve compliance wit...

  6. AQMEII: A New International Initiative on Air Quality Model Evaluation

    EPA Science Inventory

    We provide a conceptual view of the process of evaluating regional-scale three-dimensional numerical photochemical air quality modeling system, based on an examination of existing approached to the evaluation of such systems as they are currently used in a variety of application....

  7. New Development of the Online Integrated Climate-Chemistry model framwork (RegCM-CHEM4)

    NASA Astrophysics Data System (ADS)

    Zakey, A. S.; Shalaby, A. K.; Solmon, F.; Giorgi, F.; Tawfik, A. B.; Steiner, A. L.; Baklanov, A.

    2012-04-01

    The RegCM-CHEM4 is a new online integrated climate-chemistry model based on the regional climate model (RegCM4). The RegCM4 developed at the Abdus Salam International Centre for Theoretical Physics (ICTP), is a hydrostatic, sigma coordinate model. Tropospheric gas-phase chemistry is integrated into the climate model using the condensed version of the Carbon Bond Mechanism CBM-Z with lumped species that represent broad categories of organics based on carbon bond structure. The computationally rapid radical balance method RBM is coupled as a chemical solver to the gas-phase mechanism. Photolysis rates are determined as a function of meteorological and chemical inputs and interpolated from an array of pre-determined values based on the Tropospheric Ultraviolet-Visible Model (TUV) with cloud cover corrections. Cloud optical depths and cloud altitudes from RegCM-CHEM4 are used in the photolysis calculations, thereby directly coupling the photolysis rates and chemical reactions to meteorological conditions at each model time step. In this study, we evaluate the model over 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 a good agreement with the European Monitoring and Evaluation Program (EMEP) observations of hourly ozone over different regions in Europe and capture ozone concentrations during and after the summer 2003 heat wave event. Analysis of the full six years of simulation indicates that the coupled chemistry-climate model can reproduce the seasonal cycle of ozone, with an overestimation of ozone in the non-event years of 5-15 ppb depending on the geographic region. Overall, the ozone and ozone precursor evaluation shows the feasibility of using RegCM-CHEM4 for decadal-length simulations of chemistry-climate interactions.

  8. Influence of ab initio chemistry models on simulations of the Ionian atmosphere

    NASA Astrophysics Data System (ADS)

    Parsons, Neal; Levin, Deborah A.; Walker, Andrew C.; Moore, Chris H.; Goldstein, David B.; Varghese, Philip L.; Trafton, Laurence

    2014-09-01

    There is significant scientific interest in simulating the unique atmospheric conditions on the Jovian moon Io that range from cold surface temperatures to hyperthermal interactions which possibly supply the Jovian plasma torus. The Direct Simulation Monte Carlo (DSMC) method is well suited to model the rarefied, predominantly SO2, Ionian atmosphere. High speed collisions between SO2 and the hypervelocity O atoms and ions that compose the plasma torus are a significant mechanism in determining the composition of the atmosphere; therefore, high-fidelity modeling of their interactions is crucial to the accuracy of such simulations. Typically, the Total Collision Energy (TCE) model is used to determine molecular dissociation probabilities and the Variable Hard Sphere (VHS) model is used to determine collision cross sections. However, the parameters for each of these baseline models are based on low-temperature experimental data and thus have unknown reliability for the hyperthermal conditions in the Ionian atmosphere. Recently, Molecular Dynamics/Quasi-Classical Trajectory (MD/QCT) studies have been conducted to generate accurate collision and chemistry models for the SO2-O collision pair in order to replace the baseline models. However, the influence of MD/QCT models on Ionian simulations compared to the previously used models is not well understood. In this work, 1D simulations are conducted using both the MD/QCT-based and baseline models in order to determine the effect of MD/QCT models on Ionian simulations. It is found that atmospheric structure predictions are highly sensitive to the chemistry and collision models. Specifically, the MD/QCT model predicts approximately half the SO2 atmospheric dissociation due to O and O+ bombardment compared to TCE models, and also predicts a temperature rise due to plasma heating further from the Ionian surface than the existing baseline methodologies. These findings indicate that the accurate MD/QCT chemistry and collision

  9. The analysis of a generic air-to-air missile simulation model

    NASA Technical Reports Server (NTRS)

    Kaplan, Joseph A.; Chappell, Alan R.; Mcmanus, John W.

    1994-01-01

    A generic missile model was developed to evaluate the benefits of using a dynamic missile fly-out simulation system versus a static missile launch envelope system for air-to-air combat simulation. This paper examines the performance of a launch envelope model and a missile fly-out model. The launch envelope model bases its probability of killing the target aircraft on the target aircraft's position at the launch time of the weapon. The benefits gained from a launch envelope model are the simplicity of implementation and the minimal computational overhead required. A missile fly-out model takes into account the physical characteristics of the missile as it simulates the guidance, propulsion, and movement of the missile. The missile's probability of kill is based on the missile miss distance (or the minimum distance between the missile and the target aircraft). The problems associated with this method of modeling are a larger computational overhead, the additional complexity required to determine the missile miss distance, and the additional complexity of determining the reason(s) the missile missed the target. This paper evaluates the two methods and compares the results of running each method on a comprehensive set of test conditions.

  10. InMAP: a new model for air pollution interventions

    NASA Astrophysics Data System (ADS)

    Tessum, C. W.; Hill, J. D.; Marshall, J. D.

    2015-10-01

    Mechanistic air pollution models are essential tools in air quality management. Widespread use of such models is hindered, however, by the extensive expertise or computational resources needed to run most models. Here, we present InMAP (Intervention Model for Air Pollution), which offers an alternative to comprehensive air quality models for estimating the air pollution health impacts of emission reductions and other potential interventions. InMAP estimates annual-average changes in primary and secondary fine particle (PM2.5) concentrations - the air pollution outcome generally causing the largest monetized health damages - attributable to annual changes in precursor emissions. InMAP leverages pre-processed physical and chemical information from the output of a state-of-the-science chemical transport model (WRF-Chem) within an Eulerian modeling framework, to perform simulations that are several orders of magnitude less computationally intensive than comprehensive model simulations. InMAP uses a variable resolution grid that focuses on human exposures by employing higher spatial resolution in urban areas and lower spatial resolution in rural and remote locations and in the upper atmosphere; and by directly calculating steady-state, annual average concentrations. In comparisons run here, InMAP recreates WRF-Chem predictions of changes in total PM2.5 concentrations with population-weighted mean fractional error (MFE) and bias (MFB) < 10 % and population-weighted R2 ~ 0.99. Among individual PM2.5 species, the best predictive performance is for primary PM2.5 (MFE: 16 %; MFB: 13 %) and the worst predictive performance is for particulate nitrate (MFE: 119 %; MFB: 106 %). Potential uses of InMAP include studying exposure, health, and environmental justice impacts of potential shifts in emissions for annual-average PM2.5. Features planned for future model releases include a larger spatial domain, more temporal information, and the ability to predict ground-level ozone (O3

  11. Non-OH chemistry in oxidation flow reactors for the study of atmospheric chemistry systematically examined by modeling

    DOE PAGES

    Peng, Zhe; Day, Douglas A.; Ortega, Amber M.; Palm, Brett B.; Hu, Weiwei; Stark, Harald; Li, Rui; Tsigaridis, Kostas; Brune, William H.; Jimenez, Jose L.

    2016-04-06

    Oxidation flow reactors (OFRs) using low-pressure Hg lamp emission at 185 and 254 nm produce OH radicals efficiently and are widely used in atmospheric chemistry and other fields. However, knowledge of detailed OFR chemistry is limited, allowing speculation in the literature about whether some non-OH reactants, including several not relevant for tropospheric chemistry, may play an important role in these OFRs. These non-OH reactants are UV radiation, O(1D), O(3P), and O3. In this study, we investigate the relative importance of other reactants to OH for the fate of reactant species in OFR under a wide range of conditions via box modeling.more » The relative importance of non-OH species is less sensitive to UV light intensity than to water vapor mixing ratio (H2O) and external OH reactivity (OHRext), as both non-OH reactants and OH scale roughly proportionally to UV intensity. We show that for field studies in forested regions and also the urban area of Los Angeles, reactants of atmospheric interest are predominantly consumed by OH. We find that O(1D), O(3P), and O3 have relative contributions to volatile organic compound (VOC) consumption that are similar or lower than in the troposphere. The impact of O atoms can be neglected under most conditions in both OFR and troposphere. We define “riskier OFR conditions” as those with either low H2O (< 0.1 %) or high OHRext ( ≥  100 s−1 in OFR185 and > 200 s−1 in OFR254). We strongly suggest avoiding such conditions as the importance of non-OH reactants can be substantial for the most sensitive species, although OH may still dominate under some riskier conditions, depending on the species present. Photolysis at non-tropospheric wavelengths (185 and 254 nm) may play a significant (> 20 %) role in the degradation of some aromatics, as well as some oxidation intermediates, under riskier reactor conditions, if the quantum yields are high. Under riskier conditions, some biogenics can have

  12. Non-OH chemistry in oxidation flow reactors for the study of atmospheric chemistry systematically examined by modeling

    NASA Astrophysics Data System (ADS)

    Peng, Zhe; Day, Douglas A.; Ortega, Amber M.; Palm, Brett B.; Hu, Weiwei; Stark, Harald; Li, Rui; Tsigaridis, Kostas; Brune, William H.; Jimenez, Jose L.

    2016-04-01

    Oxidation flow reactors (OFRs) using low-pressure Hg lamp emission at 185 and 254 nm produce OH radicals efficiently and are widely used in atmospheric chemistry and other fields. However, knowledge of detailed OFR chemistry is limited, allowing speculation in the literature about whether some non-OH reactants, including several not relevant for tropospheric chemistry, may play an important role in these OFRs. These non-OH reactants are UV radiation, O(1D), O(3P), and O3. In this study, we investigate the relative importance of other reactants to OH for the fate of reactant species in OFR under a wide range of conditions via box modeling. The relative importance of non-OH species is less sensitive to UV light intensity than to water vapor mixing ratio (H2O) and external OH reactivity (OHRext), as both non-OH reactants and OH scale roughly proportionally to UV intensity. We show that for field studies in forested regions and also the urban area of Los Angeles, reactants of atmospheric interest are predominantly consumed by OH. We find that O(1D), O(3P), and O3 have relative contributions to volatile organic compound (VOC) consumption that are similar or lower than in the troposphere. The impact of O atoms can be neglected under most conditions in both OFR and troposphere. We define "riskier OFR conditions" as those with either low H2O (< 0.1 %) or high OHRext ( ≥ 100 s-1 in OFR185 and > 200 s-1 in OFR254). We strongly suggest avoiding such conditions as the importance of non-OH reactants can be substantial for the most sensitive species, although OH may still dominate under some riskier conditions, depending on the species present. Photolysis at non-tropospheric wavelengths (185 and 254 nm) may play a significant (> 20 %) role in the degradation of some aromatics, as well as some oxidation intermediates, under riskier reactor conditions, if the quantum yields are high. Under riskier conditions, some biogenics can have substantial destructions by O3, similarly to

  13. Modeling air pollution in the Tracking and Analysis Framework (TAF)

    SciTech Connect

    Shannon, J.D.

    1998-12-31

    The Tracking and Analysis Framework (TAF) is a set of interactive computer models for integrated assessment of the Acid Rain Provisions (Title IV) of the 1990 Clean Air Act Amendments. TAF is designed to execute in minutes on a personal computer, thereby making it feasible for a researcher or policy analyst to examine quickly the effects of alternate modeling assumptions or policy scenarios. Because the development of TAF involves researchers in many different disciplines, TAF has been given a modular structure. In most cases, the modules contain reduced-form models that are based on more complete models exercised off-line. The structure of TAF as of December 1996 is shown. Both the Atmospheric Pathways Module produce estimates for regional air pollution variables.

  14. The Use of Molecular Modeling Programs in Medicinal Chemistry Instruction.

    ERIC Educational Resources Information Center

    Harrold, Marc W.

    1992-01-01

    This paper describes and evaluates the use of a molecular modeling computer program (Alchemy II) in a pharmaceutical education program. Provided are the hardware requirements and basic program features as well as several examples of how this program and its features have been applied in the classroom. (GLR)

  15. Titan Chemistry: Results From A Global Climate Model

    NASA Astrophysics Data System (ADS)

    Wilson, Eric; West, R. A.; Friedson, A. J.; Oyafuso, F.

    2008-09-01

    We present results from a 3-dimesional global climate model of Titan's atmosphere and surface. This model, a modified version of NCAR's CAM-3 (Community Atmosphere Model), has been optimized for analysis of Titan's lower atmosphere and surface. With the inclusion of forcing from Saturn's gravitational tides, interaction from the surface, transfer of longwave and shortwave radiation, and parameterization of haze properties, constrained by Cassini observations, a dynamical field is generated, which serves to advect 14 long-lived species. The concentrations of these chemical tracers are also affected by 82 chemical reactions and the photolysis of 21 species, based on the Wilson and Atreya (2004) model, that provide sources and sinks for the advected species along with 23 additional non-advected radicals. In addition, the chemical contribution to haze conversion is parameterized along with the microphysical processes that serve to distribute haze opacity throughout the atmosphere. References Wilson, E.H. and S.K. Atreya, J. Geophys. Res., 109, E06002, 2004.

  16. Models as Feedback: Developing Representational Competence in Chemistry

    ERIC Educational Resources Information Center

    Padalkar, Shamin; Hegarty, Mary

    2015-01-01

    Spatial information in science is often expressed through representations such as diagrams and models. Learning the strengths and limitations of these representations and how to relate them are important aspects of developing scientific understanding, referred to as "representational competence." Diagram translation is particularly…

  17. Modeling population exposures to outdoor sources of hazardous air pollutants.

    PubMed

    Ozkaynak, Halûk; Palma, Ted; Touma, Jawad S; Thurman, James

    2008-01-01

    Accurate assessment of human exposures is an important part of environmental health effects research. However, most air pollution epidemiology studies rely upon imperfect surrogates of personal exposures, such as information based on available central-site outdoor concentration monitoring or modeling data. In this paper, we examine the limitations of using outdoor concentration predictions instead of modeled personal exposures for over 30 gaseous and particulate hazardous air pollutants (HAPs) in the US. The analysis uses the results from an air quality dispersion model (the ASPEN or Assessment System for Population Exposure Nationwide model) and an inhalation exposure model (the HAPEM or Hazardous Air Pollutant Exposure Model, Version 5), applied by the US. Environmental protection Agency during the 1999 National Air Toxic Assessment (NATA) in the US. Our results show that the total predicted chronic exposure concentrations of outdoor HAPs from all sources are lower than the modeled ambient concentrations by about 20% on average for most gaseous HAPs and by about 60% on average for most particulate HAPs (mainly, due to the exclusion of indoor sources from our modeling analysis and lower infiltration of particles indoors). On the other hand, the HAPEM/ASPEN concentration ratio averages for onroad mobile source exposures were found to be greater than 1 (around 1.20) for most mobile-source related HAPs (e.g. 1, 3-butadiene, acetaldehyde, benzene, formaldehyde) reflecting the importance of near-roadway and commuting environments on personal exposures to HAPs. The distribution of the ratios of personal to ambient concentrations was found to be skewed for a number of the VOCs and reactive HAPs associated with major source emissions, indicating the importance of personal mobility factors. We conclude that the increase in personal exposures from the corresponding predicted ambient levels tends to occur near locations where there are either major emission sources of HAPs

  18. Air pollution dispersion models for human exposure predictions in London.

    PubMed

    Beevers, Sean D; Kitwiroon, Nutthida; Williams, Martin L; Kelly, Frank J; Ross Anderson, H; Carslaw, David C

    2013-01-01

    The London household survey has shown that people travel and are exposed to air pollutants differently. This argues for human exposure to be based upon space-time-activity data and spatio-temporal air quality predictions. For the latter, we have demonstrated the role that dispersion models can play by using two complimentary models, KCLurban, which gives source apportionment information, and Community Multi-scale Air Quality Model (CMAQ)-urban, which predicts hourly air quality. The KCLurban model is in close agreement with observations of NO(X), NO(2) and particulate matter (PM)(10/2.5), having a small normalised mean bias (-6% to 4%) and a large Index of Agreement (0.71-0.88). The temporal trends of NO(X) from the CMAQ-urban model are also in reasonable agreement with observations. Spatially, NO(2) predictions show that within 10's of metres of major roads, concentrations can range from approximately 10-20 p.p.b. up to 70 p.p.b. and that for PM(10/2.5) central London roadside concentrations are approximately double the suburban background concentrations. Exposure to different PM sources is important and we predict that brake wear-related PM(10) concentrations are approximately eight times greater near maj