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Sample records for air chemistry model

  1. 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

  2. Can global chemistry-climate models reproduce air-quality extremes?

    NASA Astrophysics Data System (ADS)

    Prather, Michael; Schnell, Jordan; Holmes, Christopher

    2013-04-01

    A novel analysis of surface ozone measurements is shown to identify and characterize extreme air pollution episodes over the USA and EU. Over a decade of observations, major episodes are found and for the most part as coherent, connected synoptic patterns lasting a few days and covering 1000 x 1000 square km. The integrated exposure of human population and agriculture/ecosystems is heavily weighted towards these mega-episodes. The skill of global chemistry-climate models (CTMs) in reproducing these episodes (defined in terms of maximum daily 8-hour average values: MDA8 in ppb or nanomoles per mole) is tested using the UCI high-resolution (100 km) global chemistry-transport model in a hindcast mode to match the individual episodes. Although the UCI CTM has significant biases in surface ozone, it correctly identifies the major synoptic, multi-day episodes. Tests show (i) this skill is robust to different approaches in generating a gridded observational data set and (ii) the correlation coefficient at the 100-km scale (~0.25) is robust to white noise in the individual surface site measurements up to about 10 ppb. We conclude that even at relatively coarse resolution, global chemistry-climate models can be used to project major synoptic pollution episodes driven by large-scale climate and chemistry changes, although local absolute exposure will remain dominated by local emissions.

  3. Modeling Feedbacks between Biogenic Emissions and Air Chemistry from Site to Globe

    NASA Astrophysics Data System (ADS)

    Butler, T. M.; Grote, R.

    2014-12-01

    We present the implementation of a new model describing light dependent emission of volatile organic compounds (BVOC) that derives isoprenoid production directly from the electron transport potential and consumption from photosynthesis. Photosynthesis information requirements are designed to be met by many recent land-surface models that apply the Farquhar assimilation scheme, e.g. JULES or CLM. The new approach has the advantages that 1) the commonly observed decrease of (isoprene) emission with increasing CO2 air concentration is considered by the competition on energy between photosynthesis and emission processes, and 2) air pollution impacts may be considered as inducing emissions by activating emission enzymes as well as decreasing substrate supply from photosynthesis, and 3) many environmental drivers of BVOC emissions are implicitly considered in the description of plant photosynthesis and phenology, reducing the demand for species-specific emission parameters. We investigate the parameter sensitivity of the suggested model as well as the sensitivity of emissions to a range of environmental conditions with a particular focus on CO2 responses. We present evaluation at the site level and compare the model with other approaches. Finally, we demonstrate the implementation into a coupled global-air chemistry model and discuss the requirements to appropriately parameterize plant functional types.

  4. 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.

  5. Comparison of boundary conditions from Global Chemistry Model (GCM) for regional air quality application

    NASA Astrophysics Data System (ADS)

    Lam, Yun Fat; Cheung, Hung Ming; Fu, Joshua; Huang, Kan

    2015-04-01

    Applying Global Chemistry Model (GCM) for regional Boundary Conditions (BC) has become a common practice to account for long-range transport of air pollutants in the regional air quality modeling. The limited domain model such as CMAQ and CAMx requires a global BC to prescribe the real-time chemical flux at the boundary grids, in order to give a realistic estimate of boundary impacts. Several GCMs have become available recently for use in regional air quality studies. In this study, three GCM models (i.e., GEOS-chem, CHASER and IFS-CB05 MACC provided by Seoul National University, Nagoya University and ECWMF, respectively) for the year of 2010 were applied in CMAQ for the East Asia domain under the framework of Model Inter-comparison Study Asia Phase III (MISC-Asia III) and task force on Hemispheric Transport of Air Pollution (HTAP) jointed experiments. Model performance evaluations on vertical profile and spatial distribution of O3 and PM2.5 have been made on those three models to better understand the model uncertainties from the boundary conditions. Individual analyses on various mega-cities (i.e., Hong Kong, Guangzhou, Taipei, Chongqing, Shanghai, Beijing, Tianjin, Seoul and Tokyo) were also performed. Our analysis found that the monthly estimates of O3 for CHASER were a bit higher than GEOS-Chem and IFS-CB05 MACC, particularly in the northern part of China in the winter and spring, while the monthly averages of PM2.5 in GEOS-Chem were the lowest among the three models. The hourly maximum values of PM2.5 from those three models (GEOS-Chem, CHASER and IFS-CB05 MACC are 450, 321, 331 μg/m3, while the maximum O3 are 158, 212, 380 ppbv, respectively. Cross-comparison of CMAQ results from the 45 km resolution were also made to investigate the boundary impacts from the global GCMs. The results presented here provide insight on how global GCM selection influences the regional air quality simulation in East Asia.

  6. 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.

  7. Atmospheric Chemistry and Air Pollution

    DOE PAGESBeta

    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. 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

  9. Chemistry in Clean Marine Air

    NASA Astrophysics Data System (ADS)

    Lundja, J. O.; Tshiala, M.

    2009-05-01

    Model-measurement comparisons of HOx in extremely clean air ([NO]<3 ppt) are reported. Measurements were made during the second Southern Ocean Photochemistry Experiment (SOAPEX-2), The free-radical chemistry was studied using a zero-dimensional box-model based upon the Master Chemical Mechanism (MCM). Two versions of the model were used, with different levels of chemical complexity, to explore the role of hydrocarbons upon free-radical budgets under very clean conditions. The "detailed" model was constrained to measurements of CO, CH4 and 17 NMHCs, while the "simple" model contained only the CO and CH4 oxidation mechanisms, together with inorganic chemistry. The OH and HO2 (HOx) concentrations predicted by the two models agreed to within 5-10%. The model results were compared with the HOx concentrations measured by the FAGE (Fluorescence Assay by Gas Expansion) technique during four days of clean Southern Ocean marine boundary layer (MBL) air. The models overestimated OH concentrations by about 10% on two days and about 20% on the other two days. HO2 concentrations were measured during two of these days and the models overestimated the measured concentrations by about 40%. Better agreement with measured HO2 was observed by using data from several MBL aerosol measurements to estimate the aerosol surface area and by increasing the HO2 uptake coefficient to unity. This reduced the modelled HO2 overestimate by ~40%, with little effect on OH, because of the poor HO2 to OH conversion at the low ambient NOx concentrations. Local sensitivity analysis and Morris One-At-A-Time analysis were performed on the "simple" model, and showed the importance of reliable measurements of j(O1D) and [HCHO] and of the kinetic parameters that determine the efficiency of O(1D) to OH and HCHO to HO2 conversion. A 2σ standard deviation of 30-40% for OH and 25-30% for HO2 was estimated for the model calculations using a Monte Carlo technique coupled with Latin Hypercube Sampling (LHS).

  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. Air quality models and unusually large ozone increases: Identifying model failures, understanding environmental causes, and improving modeled chemistry

    NASA Astrophysics Data System (ADS)

    Couzo, Evan A.

    Several factors combine to make ozone (O3) pollution in Houston, Texas, unique when compared to other metropolitan areas. These include complex meteorology, intense clustering of industrial activity, and significant precursor emissions from the heavily urbanized eight-county area. Decades of air pollution research have borne out two different causes, or conceptual models, of O 3 formation. One conceptual model describes a gradual region-wide increase in O3 concentrations "typical" of many large U.S. cities. The other conceptual model links episodic emissions of volatile organic compounds to spatially limited plumes of high O3, which lead to large hourly increases that have exceeded 100 parts per billion (ppb) per hour. These large hourly increases are known to lead to violations of the federal O 3 standard and impact Houston's status as a non-attainment area. There is a need to further understand and characterize the causes of peak O 3 levels in Houston and simulate them correctly so that environmental regulators can find the most cost-effective pollution controls. This work provides a detailed understanding of unusually large O 3 increases in the natural and modeled environments. First, we probe regulatory model simulations and assess their ability to reproduce the observed phenomenon. As configured for the purpose of demonstrating future attainment of the O3 standard, the model fails to predict the spatially limited O3 plumes observed in Houston. Second, we combine ambient meteorological and pollutant measurement data to identify the most likely geographic origins and preconditions of the concentrated O3 plumes. We find evidence that the O3 plumes are the result of photochemical activity accelerated by industrial emissions. And, third, we implement changes to the modeled chemistry to add missing formation mechanisms of nitrous acid, which is an important radical precursor. Radicals control the chemical reactivity of atmospheric systems, and perturbations to

  12. 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.

  13. Complex Coupling of Air Quality and Climate-Relevant Aerosols in a Chemistry-Aerosol Microphysics Model

    NASA Astrophysics Data System (ADS)

    Yoshioka, M.; Carslaw, K. S.; Reddington, C.; Mann, G.

    2013-12-01

    Controlling emissions of aerosols and their precursors to improve air quality will impact the climate through direct and indirect radiative forcing. We have investigated the impacts of changes in a range of aerosol and gas-phase emission fluxes and changes in temperature on air quality and climate change metrics using a global aerosol microphysics and chemistry model, GLOMAP. We investigate how the responses of PM2.5 and cloud condensation nuclei (CCN) are coupled, and how attempts to improve air quality could have inadvertent effects on CCN, clouds and climate. The parameter perturbations considered are a 5°C increase in global temperature, increased or decreased precursor emissions of anthropogenic SO2, NH3, and NOx, and biogenic monoterpenes, and increased or decreased primary emissions of organic and black carbon aerosols from wildfire, fossil fuel, and biofuel. To quantify the interactions, we define a new sensitivity metric in terms of the response of CCN divided by the response of PM in different regions. .Our results show that the coupled chemistry and aerosol processes cause complex responses that will make any co-benefit policy decision problematic. In particular, we show that reducing SO2 emissions effectively reduces surface-level PM2.5 over continental regions in summer when background PM2.5 is high, with a relatively small reduction in marine CCN (and hence indirect radiative cooling over ocean), which is beneficial for near-term climate. Reducing NOx emissions does not improve summertime air quality very effectively but leads to a relatively high reduction of marine CCN. Reducing NH3 emissions has moderate effects on both PM2.5 and CCN. These three species are strongly coupled chemically and microphysically and the effects of changing emissions of one species on mass and size distributions of aerosols are very complex and spatially and temporally variable. For example, reducing SO2 emissions leads to reductions in sulphate and ammonium mass

  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. Using GMD Data, AIRS Measurements, and the NASA Chemistry-Climate Model to Reveal Regional and Seasonal Variation of Methane

    NASA Astrophysics Data System (ADS)

    Steele, K. J.; Duncan, B. N.; Warner, J. X.; Nielsen, J. E.

    2010-12-01

    The concentration of methane (CH4) has more than doubled in the atmosphere since the preindustrial era due to a change in source-sink interactions. Many studies have aimed to quantify CH4 source contributions, but 1) the long tropospheric lifetime of CH4, resulting in a high background concentration, 2) along with sources often having overlapping distributions, and 3) the uncertainty in the chemical sink of CH4 with the hydroxyl radical makes it difficult to constrain inputs to the CH4 budget. The purpose of this study was to use a variety of observations in conjunction with the NASA GEOS-5 climate-chemistry model (CCM) to better understand regional and seasonal variation in atmospheric CH4. Seasonal variation in surface in situ data from the NOAA ESRL Global Monitoring Division (GMD) and data from the Japanese Airlines (JAL) in the upper troposphere (UT) were compared to satellite observations recorded by the Atmospheric Infrared Sounder (AIRS) on the EOS/Aqua satellite, which is most sensitive to CH4 in the UT. There was more variability in CH4 at the GMD sites than in the JAL data or AIRS because the GMD sites are closer to the source. As the CH4 is lofted into the UT, it mixes with the background CH4 so the seasonal variation is dampened. The JAL data followed the AIRS observations as expected. There was less variability in all measurements in the Southern Hemisphere and over oceans because these areas are farther away from sources. While the observations from AIRS, JAL flights, and the GMD sites provide valuable information regarding source locations and atmospheric CH4 concentration, it is important to understand which CH4 sources have the largest contribution to CH4 emissions in different regions of the world and the influence of these sources on the global CH4 cycle. Model output from the GEOS-5 CCM was used to monitor individual CH4 sources (e.g. from rice production, wetlands, biofuel use, etc.) as they are transported from the surface to the UT. The

  16. Effects of cloudy/clear air mixing and droplet pH on sulfate aerosol formation in a coupled chemistry/climate global model

    SciTech Connect

    Molenkamp, C.R.; Atherton, C.A.; Penner, J.E.; Walton, J.J.

    1996-10-01

    In this paper we will briefly describe our coupled ECHAM/GRANTOUR model, provide a detailed description of our atmospheric chemistry parameterizations, and discuss a couple of numerical experiments in which we explore the influence of assumed pH and rate of mixing between cloudy and clear air on aqueous sulfate formation and concentration. We have used our tropospheric chemistry and transport model, GRANTOUR, to estimate the life cycle and global distributions of many trace species. Recently, we have coupled GRANTOUR with the ECHAM global climate model, which provides several enhanced capabilities in the representation of aerosol interactions.

  17. 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.

  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. 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

  1. 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

  2. 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.

  3. Metaphorical Models in Chemistry.

    ERIC Educational Resources Information Center

    Rosenfeld, Stuart; Bhusan, Nalini

    1995-01-01

    What happens when students of chemistry fail to recognize the metaphorical status of certain models and interpret them literally? Suggests that such failures lead students to form perceptions of phenomena that can be misleading. Argues that the key to making good use of metaphorical models is a recognition of their metaphorical status. Examines…

  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. The sensitivity of PM2.5 source-receptor relationships to atmospheric chemistry and transport in a three-dimensional air quality model.

    PubMed

    Seigneur, C; Tonne, C; Vijayaraghavan, K; Pal, P; Levin, L

    2000-03-01

    Air quality model simulations constitute an effective approach to developing source-receptor relationships (so-called transfer coefficients in the risk analysis framework) because a significant fraction of particulate matter (particularly PM2.5) is secondary (i.e., formed in the atmosphere) and, therefore, depends on the atmospheric chemistry of the airshed. In this study, we have used a comprehensive three-dimensional air quality model for PM2.5 (SAQM-AERO) to compare three approaches to generating episodic transfer coefficients for several source regions in the Los Angeles Basin. First, transfer coefficients were developed by conducting PM2.5 SAQM-AERO simulations with reduced emissions of one of four precursors (i.e., primary PM, sulfur dioxide (SO2), oxides of nitrogen (NOx), and volatile organic compounds) from each source region. Next, we calculated transfer coefficients using two other methods: (1) a simplified chemistry for PM2.5 formation, and (2) simplifying assumptions on transport using information limited to basin-wide emission reductions. Transfer coefficients obtained with the simplified chemistry were similar to those obtained with the comprehensive model for VOC emission changes but differed for NOx and SOz emission changes. The differences were due to the parameterization of the rates of secondary PM formation in the simplified chemistry. In 90% of the cases, transfer coefficients estimated using only basin-wide information were within a factor of two of those obtained with the explicit source-receptor simulations conducted with the comprehensive model. The best agreement was obtained for VOC emission changes; poor agreement was obtained for primary PM2.5. PMID:10734714

  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. 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

  9. ADVANCED CHEMISTRY BASINS MODEL

    SciTech Connect

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

    2004-05-01

    The advanced Chemistry Basin Model project has been operative for 48 months. During this period, about half the project tasks are on projected schedule. On average the project is somewhat behind schedule (90%). Unanticipated issues are causing model integration to take longer then scheduled, delaying final debugging and manual development. It is anticipated that a short extension will be required to fulfill all contract obligations.

  10. Analysis of meteorology-chemistry interactions during air pollution episodes using online coupled models within AQMEII phase-2

    NASA Astrophysics Data System (ADS)

    Kong, Xin; Forkel, Renate; Sokhi, Ranjeet S.; Suppan, Peter; Baklanov, Alexander; Gauss, Michael; Brunner, Dominik; Barò, Rocìo; Balzarini, Alessandra; Chemel, Charles; Curci, Gabriele; Jiménez-Guerrero, Pedro; Hirtl, Marcus; Honzak, Luka; Im, Ulas; Pérez, Juan L.; Pirovano, Guido; San Jose, Roberto; Schlünzen, K. Heinke; Tsegas, George; Tuccella, Paolo; Werhahn, Johannes; Žabkar, Rahela; Galmarini, Stefano

    2015-08-01

    This study reviews the top ranked meteorology and chemistry interactions in online coupled models recommended by an experts' survey conducted in COST Action EuMetChem and examines the sensitivity of those interactions during two pollution episodes: the Russian forest fires 25 Jul-15 Aug 2010 and a Saharan dust transport event from 1 Oct to 31 Oct 2010 as a part of the AQMEII phase-2 exercise. Three WRF-Chem model simulations were performed for the forest fire case for a baseline without any aerosol feedback on meteorology, a simulation with aerosol direct effects only and a simulation including both direct and indirect effects. For the dust case study, eight WRF-Chem and one WRF-CMAQ simulations were selected from the set of simulations conducted in the framework of AQMEII. Of these two simulations considered no feedbacks, two included direct effects only and five simulations included both direct and indirect effects. The results from both episodes demonstrate that it is important to include the meteorology and chemistry interactions in online-coupled models. Model evaluations using routine observations collected in AQMEII phase-2 and observations from a station in Moscow show that for the fire case the simulation including only aerosol direct effects has better performance than the simulations with no aerosol feedbacks or including both direct and indirect effects. The normalized mean biases are significantly reduced by 10-20% for PM10 when including aerosol direct effects. The analysis for the dust case confirms that models perform better when including aerosol direct effects, but worse when including both aerosol direct and indirect effects, which suggests that the representation of aerosol indirect effects needs to be improved in the model.

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

    DOE PAGESBeta

    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

  12. 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.

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

    NASA Astrophysics Data System (ADS)

    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.

    2015-09-01

    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° × 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 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 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 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 ppb for larger-sized episodes. We conclude that the skill of the models evaluated here provides confidence in their projections of future surface ozone.

  14. 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.

  15. 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

  16. 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

  17. 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.

  18. Air pollution in the Benelux/Rhine-Ruhr area: Numerical simulations with a multi-scale regional chemistry-transport model

    NASA Astrophysics Data System (ADS)

    Memmesheimer, M.; Jakobs, H. J.; Wurzler, S.; Friese, E.; Piekorz, G.; Ebel, A.

    2009-04-01

    The Rhine-Ruhr area is a strongly industrialized region with about 10 Million inhabitants. It is one of the regions in Europe, which has the characteristics of a megacity with respect to population density, traffic, industry and environmental issues. The main centre of European steel production and the biggest inland port of the world is located in Duisburg, one of the major cities in the Rhine-Ruhr area. Together with the nearby urban agglomerations in the Benelux area including Brussels, Amsterdam and in particular Rotterdam as one of the most important sea-harbours of the world together with Singapore and Shanghai, it forms one of the regions in Europe heavily loaded with air pollutants as ozone, NO2 and particulate matter. Ammonia emissions outside the urban agglomerations but within the domain are also on a quite high level due to intense agricultural usage in Benelux, North-Rhine-Westphalia and lower Saxony. Therefore this area acts also as an important source region for gaseous precursors contributing to the formation of secondary particles in the atmosphere. The Benelux/Rhine-Ruhr area therefore has been selected within the framework of the recently established FP7 research project CityZen as one hot spot for detailed investigations of the past and current status of air pollution and its future development on different spatial and temporal scales. Some examples from numerical simulations with the regional multi-scale chemistry transport model EURAD for Central Europe and the Rhine-Ruhr area will be presented. The model calculates the transport, chemical transformations and deposition of trace constituents in the troposphere from the surface up to about 16 km using MM5 as meteorological driver, the RACM-MIM gas-phase chemistry and MADE-SORGAM for the treatment of particulate matter. Horizontal grid sizes are in the range of 100 km down to 1 km for heavily polluted urbanized areas within Benelux/Rhine-Ruhr. The planetary boundary layer is resolved by 15

  19. IMPACTS OF CHANGES IN LAND USE AND LAND COVER ON U.S. AIR QUALITY: DEVELOPMENT AND APPLICATION OF AN INTEGRATED CLIMATE-VEGETATION-CHEMISTRY MODELING SYSTEM

    EPA Science Inventory

    (a). We have developed an integrated climate-vegetation-chemistry modeling system that incorporates a global chemical transport model model (GEOS-Chem CTM), a general circulation model (GISS GCM), and a global dynamic vegetation model (the LPJ model). This modeling system...

  20. Geomagnetic activity related NOx enhancements and polar surface air temperature variability in a chemistry climate model: modulation of the NAM index

    NASA Astrophysics Data System (ADS)

    Baumgaertner, A. J. G.; Seppälä, A.; Jöckel, P.; Clilverd, M. A.

    2010-12-01

    The atmospheric chemistry general circulation model ECHAM5/MESSy is used to simulate polar surface air temperature effects of geomagnetic activity variations. A transient model simulation was performed for the years 1960-2004 and is shown to develop polar surface air temperature patterns that depend on geomagnetic activity strength, similar to previous studies. In order to eliminate influencing factors such as sea surface temperatures (SST) or UV variations, two nine-year long simulations were carried out, with strong and weak geomagnetic activity, respectively, while all other boundary conditions were held to year 2000 levels. Statistically significant temperature effects that were observed in previous reanalysis and model results are also obtained from this set of simulations, suggesting that such patterns are indeed related to geomagnetic activity. In the model, strong geomagnetic activity and the associated NOx enhancements lead to polar stratospheric ozone loss. Compared with the simulation with weak geomagnetic activity, the ozone loss causes a decrease in ozone radiative cooling and thus a temperature increase in the polar winter mesosphere. Similar to previous studies, a cooling is found below the stratopause, which other authors have attributed to a decrease in the mean meridional circulation. In the polar stratosphere this leads to a more stable vortex. A strong (weak) Northern Hemisphere vortex is known to be associated with a positive (negative) Northern Annular Mode (NAM) index; our simulations exhibit a positive NAM index for strong geomagnetic activity, and a negative NAM for weak geomagnetic activity. Such NAM anomalies have been shown to propagate to the surface, and this is also seen in the model simulations. NAM anomalies are known to lead to specific surface temperature anomalies: a positive NAM is associated with warmer than average northern Eurasia and colder than average eastern North Atlantic. This is also the case in our simulation. Our

  1. 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

  2. Air-snow interactions and atmospheric chemistry.

    PubMed

    Dominé, Florent; Shepson, Paul B

    2002-08-30

    The presence of snow greatly perturbs the composition of near-surface polar air, and the higher concentrations of hydroxyl radicals (OH) observed result in a greater oxidative capacity of the lower atmosphere. Emissions of nitrogen oxides, nitrous acid, light aldehydes, acetone, and molecular halogens have also been detected. Photolysis of nitrate ions contained in the snow appears to play an important role in creating these perturbations. OH formed in the snowpack can oxidize organic matter and halide ions in the snow, producing carbonyl compounds and halogens that are released to the atmosphere or incorporated into snow crystals. These reactions modify the composition of the snow, of the interstitial air, and of the overlying atmosphere. Reconstructing the composition of past atmospheres from ice-core analyses may therefore require complex corrections and modeling for reactive species. PMID:12202818

  3. Air-Snow Interactions and Atmospheric Chemistry

    NASA Astrophysics Data System (ADS)

    Dominé, Florent; Shepson, Paul B.

    2002-08-01

    The presence of snow greatly perturbs the composition of near-surface polar air, and the higher concentrations of hydroxyl radicals (OH) observed result in a greater oxidative capacity of the lower atmosphere. Emissions of nitrogen oxides, nitrous acid, light aldehydes, acetone, and molecular halogens have also been detected. Photolysis of nitrate ions contained in the snow appears to play an important role in creating these perturbations. OH formed in the snowpack can oxidize organic matter and halide ions in the snow, producing carbonyl compounds and halogens that are released to the atmosphere or incorporated into snow crystals. These reactions modify the composition of the snow, of the interstitial air, and of the overlying atmosphere. Reconstructing the composition of past atmospheres from ice-core analyses may therefore require complex corrections and modeling for reactive species.

  4. Heterogeneous Chemistry in Global Chemistry Transport Models

    NASA Astrophysics Data System (ADS)

    Stadtler, Scarlet; Simpson, David; Schultz, Martin; Bott, Andreas

    2016-04-01

    The impact of six tropospheric heterogeneous reactions on ozone and nitrogen species was studied using two chemical transport models EMEP MSC-W and ECHAM6-HAMMOZ. Since heterogeneous reactions depend on reactant concentrations (in this study these are N_2O_5, NO_3, NO_2, O_3, HNO_3, HO_2) and aerosol surface area S_a, the modeled surface area of both models was compared to a satellite product retrieving the surface area. This comparison shows a good agreement in global pattern and especially the capability of both models to capture the extreme aerosol loadings in East Asia. Further, the impact of the heterogeneous reactions was evaluated by the simulation of a reference run containing all heterogeneous reactions and several sensitivity runs. One reaction was turned off in each sensitivity run to compare it with the reference run. As previously shown, the analysis of the sensitivity runs shows that the globally most important heterogeneous reaction is the one of N_2O_5. Nevertheless, NO_2, NO_3, HNO3 and HO2 heterogeneous reactions gain relevance particular in East China due to presence of high NOx concentrations and high Sa in the same region. The heterogeneous reaction of O3 itself on dust is compared to the other heterogeneous reactions of minor relevance. Evaluation of the models with northern hemispheric ozone surface observations yields a better agreement of the models with observations when the heterogeneous reactions are incorporated. Impacts of emission changes on the importance of the heterogeneous chemistry will be discussed.

  5. 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.

  6. CONTINUED RESEARCH IN MESOSCALE AIR POLLUTION SIMULATION MODELING. VOLUME 5. REFINEMENTS IN NUMERICAL ANALYSIS, TRANSPORT, CHEMISTRY, AND POLLUTANT REMOVAL

    EPA Science Inventory

    Two numerical integration methods identified as having features that provided significant improvements over the technique originally embedded in the Airshed Model have been evaluated. Of particular concern was the treatment of horizontal transport. In the evaluation of the scheme...

  7. Geomagnetic activity related NOx enhancements and polar surface air temperature variability in a chemistry climate model: modulation of the NAM index

    NASA Astrophysics Data System (ADS)

    Baumgaertner, A. J. G.; Seppälä, A.; Jöckel, P.; Clilverd, M. A.

    2011-05-01

    The atmospheric chemistry general circulation model ECHAM5/MESSy is used to simulate polar surface air temperature effects of geomagnetic activity variations. A transient model simulation was performed for the years 1960-2004 and is shown to develop polar surface air temperature patterns that depend on geomagnetic activity strength, similar to previous studies. In order to eliminate influencing factors such as sea surface temperatures (SST) or UV variations, two nine-year long simulations were carried out, with strong and weak geomagnetic activity, respectively, while all other boundary conditions were held to year 2000 levels. Statistically significant temperature effects that were observed in previous reanalysis and model results are also obtained from this set of simulations, suggesting that such patterns are indeed related to geomagnetic activity. In the model, strong geomagnetic activity and the associated NOx (= NO + NO2) enhancements lead to polar stratospheric ozone loss. Compared with the simulation with weak geomagnetic activity, the ozone loss causes a decrease in ozone radiative cooling and thus a temperature increase in the polar winter mesosphere. Similar to previous studies, a cooling is found below the stratopause, which other authors have attributed to a decrease in the mean meridional circulation. In the polar stratosphere this leads to a more stable vortex. A strong (weak) Northern Hemisphere vortex is known to be associated with a positive (negative) Northern Annular Mode (NAM) index; our simulations exhibit a positive NAM index for strong geomagnetic activity, and a negative NAM for weak geomagnetic activity. Such NAM anomalies have been shown to propagate to the surface, and this is also seen in the model simulations. NAM anomalies are known to lead to specific surface temperature anomalies: a positive NAM is associated with warmer than average northern Eurasia and colder than average eastern North Atlantic. This is also the case in our

  8. 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...

  9. Indoor Air Quality in Chemistry Laboratories.

    ERIC Educational Resources Information Center

    Hays, Steve M.

    This paper presents air quality and ventilation data from an existing chemical laboratory facility and discusses the work practice changes implemented in response to deficiencies in ventilation. General methods for improving air quality in existing laboratories are presented and investigation techniques for characterizing air quality are…

  10. 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.

  11. 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,…

  12. 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)

  13. 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.

  14. AIR TOXICS CHEMISTRY: LIFETIME AND FATE OF AIR TOXIC COMPOUNDS

    EPA Science Inventory

    A full assessment of the impact of the release of air toxic compounds into the atmosphere requires a detailed understanding of their atmospheres lifetimes and fates. The objective of this task is to begin to develop such data for the 33 classes of air toxic compounds identified ...

  15. Modelling Hot Air Balloons.

    ERIC Educational Resources Information Center

    Brimicombe, M. W.

    1991-01-01

    A macroscopic way of modeling hot air balloons using a Newtonian approach is presented. Misleading examples using a car tire and the concept of hot air rising are discussed. Pressure gradient changes in the atmosphere are used to explain how hot air balloons work. (KR)

  16. 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...

  17. NO3 Induced Nighttime Air Chemistry

    NASA Astrophysics Data System (ADS)

    Goliff, W. S.; Luria, M.; Stockwell, W. R.; Valente, R.; Hallar, A. G.

    2008-12-01

    In this study the role of nitrate radical (NO3) is evaluated and its effects on the transformation and removal of atmospheric compounds. This study provides the first continuous measurements of nitrate radical over a multi-day period in an arid urban location over the United States using a Differential Optical Absorbance Spectrometry (DOAS). The nitrate radical plays an important role in the nighttime chemistry of the troposphere. Formed through the reaction of NO2 with O3, nitrate reacts rapidly to oxidize aldehydes and alkenes, and converts reactive nitrogen oxides to unreactive nitric acid. Averaged over 24 hours, NO3 may be as important as daytime HO for direct oxidation of alkenes and aldehydes. The formation of NO3 can be an indirect sink of reactive nitrogen oxides if it reacts with NO2 to form dinitrogen pentoxide (N2O5). If liquid water coated surfaces are present than the N2O5 will be converted to nitric acid and thus reduce N2O5 and consequently NO3 mixing ratios. Measurements made under arid conditions allow NO3 mixing ratios to be observed under conditions of lower relative humidity then possible elsewhere. Arid conditions are a new chemical regime for NO3 because its conversion to N2O5, which in turn reacts with liquid water, placing a significant limit on its lifetime. The Differential Optical Absorbance Spectrometry (DOAS) was also used to measure mixing ratios of NO2, HCHO and HONO in addition to instrumentation measuring ozone, volatile organic compounds (including aldehydes), nitrogen oxides, SO2, SO42-, aerosol size and number density, and meteorological variables under desert conditions during the summer of 2008. Preliminary results are presented.

  18. 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.

  19. 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.

  20. LABORATORY AND COMPUTATIONAL CHEMISTRY INVESTIGATIONS OF THE GAS PHASE ATMOSPHERIC CHEMISTRY OF AIR TOXIC COMPOUNDS

    EPA Science Inventory

    A full assessment of the impact of the release of air toxic compounds into the atmospheric requires a detailed understanding of their atmospheres lifetimes and fates. To address this issue a detailed review of the atmospheric chemistry of each of these classes was carried out t...

  1. 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...

  2. REGULATORY AIR QUALITY MODELS

    EPA Science Inventory

    Appendix W to 40CFR Part 51 (Guideline on Air Quality Models) specifies the models to be used for purposes of permitting, PSD, and SIPs. Through a formal regulatory process this modeling guidance is periodically updated to reflect current science. In the most recent action, thr...

  3. 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.

  4. 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...

  5. 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

  6. Homogeneous and heterogeneous chemistry along air parcel trajectories

    NASA Technical Reports Server (NTRS)

    Jones, R. L.; Mckenna, D. L.; Poole, L. R.; Solomon, S.

    1990-01-01

    The study of coupled heterogeneous and homogeneous chemistry due to polar stratospheric clouds (PSC's) using Lagrangian parcel trajectories for interpretation of the Airborne Arctic Stratosphere Experiment (AASE) is discussed. This approach represents an attempt to quantitatively model the physical and chemical perturbation to stratospheric composition due to formation of PSC's using the fullest possible representation of the relevant processes. Further, the meteorological fields from the United Kingdom Meteorological office global model were used to deduce potential vorticity and inferred regions of PSC's as an input to flight planning during AASE.

  7. 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.

  8. 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.

  9. 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.

  10. 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.

  11. 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.

  12. 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

  13. 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

  14. 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.

  15. 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).

  16. Interaction of Thermodiffusive Instabilities and Turbulence in Lean Hydrogen/Air Mixtures using Tabulated Chemistry

    NASA Astrophysics Data System (ADS)

    Schlup, Jason; Blanquart, Guillaume

    2015-11-01

    The combustion of lean hydrogen mixtures is prone to thermodiffusive instabilities due to the strongly non-unity fuel Lewis number. Simulations of the combustion process can aid in designing new burners to reduce operating risks associated with thermodiffusive instabilities; however, direct numerical simulations of large scale burners with detailed chemistry mechanisms are prohibitively expensive. The significant simulation time requires that computational costs decrease by using reduced order chemistry and turbulence modeling. In this work, a chemistry table, created with one-dimensional flames, is used to reduce the simulation cost. Direct numerical simulations of turbulent combustion with lean hydrogen/air mixtures are performed. Both statistically planar and spherically expanding flames are considered, and the turbulence level varies from laminar to fully turbulent flow conditions. The chosen equivalence ratio displays thermodiffusive instabilities in the wrinkled flame front. The influence of turbulence intensity on the flame instabilities are explored, and the results are compared to previous studies to determine the adequacy of the tabulated chemistry method for this set of simulation parameters.

  17. 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.

  18. APPLICATIONS OF DECISION THEORY TECHNIQUES IN AIR POLLUTION MODELING

    EPA Science Inventory

    The study applies methods of operations research to two basic areas of air pollution modeling: (1) the generation of wind fields for use in models of regional scale transport, diffusion and chemistry; and (2) the application of models in studies of optimal pollution control strat...

  19. 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...

  20. A model of hollow cathode plasma chemistry

    NASA Technical Reports Server (NTRS)

    Katz, I.; Anderson, J. R.; Polk, J. E.; Brophy, J. R.

    2002-01-01

    We have developed a new model of hollow cathode plasma chemistry based on the observation that xenon ion mobility is diffusion limited due to resonant charge exchange reactions. The model shows that vapor phase barium atoms are ionized almost immediately and electric fields accelerate the ions upstream from the emission zone. We have also applied the model to the orifice region, where the resultant ion generation profile correlates with previously reported orifice erosion.

  1. 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.

  2. 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…

  3. SCIENCE VERSION OF PM CHEMISTRY MODEL

    EPA Science Inventory

    PM chemistry models containing detailed treatments of key chemical processes controlling ambient concentrations of inorganic and organic compounds in PM2.5 are needed to develop strategies for reducing PM2.5 concentrations. This task, that builds on previous research conducted i...

  4. CMAQ VERSION OF PM CHEMISTRY MODEL

    EPA Science Inventory

    PM chemistry models containing detailed treatments of key chemical processes controlling ambient concentrations of compounds in PM2.5 are needed to develop strategies for reducing PM2.5 concentrations. Specific activities to be carried out under this task include (1) in 2005 re...

  5. 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.

  6. 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.

  7. 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.''

  8. 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.

  9. 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.

  10. 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.

  11. 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.

  12. OH and HO2 chemistry in clean marine air during SOAPEX-2

    NASA Astrophysics Data System (ADS)

    Sommariva, R.; Haggerstone, A.-L.; Carpenter, L. J.; Carslaw, N.; Creasey, D. J.; Heard, D. E.; Lee, J. D.; Lewis, A. C.; Pilling, M. J.; Zádor, J.

    2004-01-01

    Model-measurement comparisons of HOx in extremely clean air ([NO]<3 ppt) are reported. Measurements were made during the second Southern Ocean Photochemistry Experiment (SOAPEX-2), held in austral summer 1999 at the Cape Grim Baseline Air Pollution Station in north-western Tasmania, Australia. The free-radical chemistry was studied using a zero-dimensional box-model based upon the Master Chemical Mechanism (MCM). Two versions of the model were used, with different levels of chemical complexity, to explore the role of hydrocarbons upon free-radical budgets under very clean conditions. The "detailed" model was constrained to measurements of CO, CH4 and 15 NMHCs, while the "simple" model contained only the CO and CH4 oxidation mechanisms, together with inorganic chemistry. The OH and HO2 (HOx) concentrations predicted by the two models agreed to within 5-10%. The model results were compared with the HOx concentrations measured by the FAGE (Fluorescence Assay by Gas Expansion) technique during four days of clean Southern Ocean marine boundary layer (MBL) air. The models overestimated OH concentrations by about 10% on two days and about 20% on the other two days. HO2 concentrations were measured during two of these days and the models overestimated the measured concentrations by about 40%. Better agreement with measured HO2 was observed by using data from several MBL aerosol measurements to estimate the aerosol surface area and by increasing the HO2 uptake coefficient to unity. This reduced the modelled HO2 overestimate by ~40%, with little effect on OH, because of the poor HO2 to OH conversion at the low ambient NOx concentrations. Local sensitivity analysis and Morris One-At-A-Time analysis were performed on the "simple" model, and showed the importance of reliable measurements of j(O1D) and [HCHO] and of the kinetic parameters that determine the efficiency of O(1D) to OH and HCHO to HO2 conversion. A 2σ standard deviation of 30-40% for OH and 25-30% for HO2 was

  13. Modeling the chemistry of complex petroleum mixtures.

    PubMed Central

    Quann, R J

    1998-01-01

    Determining the complete molecular composition of petroleum and its refined products is not feasible with current analytical techniques because of the astronomical number of molecular components. Modeling the composition and behavior of such complex mixtures in refinery processes has accordingly evolved along a simplifying concept called lumping. Lumping reduces the complexity of the problem to a manageable form by grouping the entire set of molecular components into a handful of lumps. This traditional approach does not have a molecular basis and therefore excludes important aspects of process chemistry and molecular property fundamentals from the model's formulation. A new approach called structure-oriented lumping has been developed to model the composition and chemistry of complex mixtures at a molecular level. The central concept is to represent an individual molecular or a set of closely related isomers as a mathematical construct of certain specific and repeating structural groups. A complex mixture such as petroleum can then be represented as thousands of distinct molecular components, each having a mathematical identity. This enables the automated construction of large complex reaction networks with tens of thousands of specific reactions for simulating the chemistry of complex mixtures. Further, the method provides a convenient framework for incorporating molecular physical property correlations, existing group contribution methods, molecular thermodynamic properties, and the structure--activity relationships of chemical kinetics in the development of models. PMID:9860903

  14. OH and HO2 chemistry in clean marine air during SOAPEX-2

    NASA Astrophysics Data System (ADS)

    Sommariva, R.; Haggerstone, A.-L.; Carpenter, L. J.; Carslaw, N.; Creasey, D. J.; Heard, D. E.; Lee, J. D.; Lewis, A. C.; Pilling, M. J.; Zádor, J.

    2004-06-01

    Model-measurement comparisons of HOx in extremely clean air ([NO]<3 ppt) are reported. Measurements were made during the second Southern Ocean Photochemistry Experiment (SOAPEX-2), held in austral summer 1999 at the Cape Grim Baseline Air Pollution Station in north-western Tasmania, Australia.

    The free-radical chemistry was studied using a zero-dimensional box-model based upon the Master Chemical Mechanism (MCM). Two versions of the model were used, with different levels of chemical complexity, to explore the role of hydrocarbons upon free-radical budgets under very clean conditions. The "detailed" model was constrained to measurements of CO, CH4 and 17 NMHCs, while the "simple" model contained only the CO and CH4 oxidation mechanisms, together with inorganic chemistry. The OH and HO2 (HOx) concentrations predicted by the two models agreed to within 5-10%.

    The model results were compared with the HOx concentrations measured by the FAGE (Fluorescence Assay by Gas Expansion) technique during four days of clean Southern Ocean marine boundary layer (MBL) air. The models overestimated OH concentrations by about 10% on two days and about 20% on the other two days. HO2 concentrations were measured during two of these days and the models overestimated the measured concentrations by about 40%. Better agreement with measured HO2 was observed by using data from several MBL aerosol measurements to estimate the aerosol surface area and by increasing the HO2 uptake coefficient to unity. This reduced the modelled HO2 overestimate by ~40%, with little effect on OH, because of the poor HO2 to OH conversion at the low ambient NOx concentrations.

    Local sensitivity analysis and Morris One-At-A-Time analysis were performed on the "simple" model, and showed the importance of reliable measurements of j(O1D) and [HCHO] and of the kinetic parameters that determine the efficiency of O(1D) to OH and

  15. Chemistry Teacher Education Coalition: Extending the PhysTEC Model to Chemistry

    NASA Astrophysics Data System (ADS)

    Kirchhoff, Mary

    2012-02-01

    The American Association of Employment in Education reports that chemistry, like physics, faces ``some shortage'' of educators. Inspired by the success of the Physics Teacher Education Coalition (PhysTEC), the American Chemical Society (ACS) is developing the Chemistry Teacher Education Coalition (CTEC) to actively engage chemistry departments in the preparation of future chemistry teachers. Engaging chemistry departments in teacher preparation would increase the number and diversity of well-prepared high school chemistry teachers while catalyzing cultural change within chemistry departments. Many features of PhysTEC, such as a grant competition to create model teacher preparation programs and regular conferences, are directly applicable to chemistry. This presentation will provide an overview of ACS efforts to launch a successful CTEC initiative.

  16. Methods of Teaching Chemistry Students Writing Skills Aired.

    ERIC Educational Resources Information Center

    Chemical and Engineering News, 1985

    1985-01-01

    Summarizes a symposium which addressed various topics and issues on the teaching of good English simultaneously with good science. Also addresses competencies chemistry graduates should possess, such as the ability to secure employment, produce clearly written reports of laboratory results, and write a formal paper. (JN)

  17. 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.

  18. Validation of chemistry models employed in a particle simulation method

    NASA Technical Reports Server (NTRS)

    Haas, Brian L.; Mcdonald, Jeffrey D.

    1991-01-01

    The chemistry models employed in a statistical particle simulation method, as implemented in the Intel iPSC/860 multiprocessor computer, are validated and applied. Chemical relaxation of five-species air in these reservoirs involves 34 simultaneous dissociation, recombination, and atomic-exchange reactions. The reaction rates employed in the analytic solutions are obtained from Arrhenius experimental correlations as functions of temperature for adiabatic gas reservoirs in thermal equilibrium. Favorable agreement with the analytic solutions validates the simulation when applied to relaxation of O2 toward equilibrium in reservoirs dominated by dissociation and recombination, respectively, and when applied to relaxation of air in the temperature range 5000 to 30,000 K. A flow of O2 over a circular cylinder at high Mach number is simulated to demonstrate application of the method to multidimensional reactive flows.

  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. Modeling coal chemistry: One electron catalytic reactions

    SciTech Connect

    Farcasiu, M.; Smith, C.; Hunter, E.A. )

    1991-01-01

    The complexity of the coal structure, in general, and of its organic part, in particular, prevents a rigorous study of coal chemistry. The use of model compounds with less complicated chemical structures to model specific reactions relevant to coal transformation into useful products is necessary and helpful. This is true, however, only if the modeling is properly applied and especially if the results are not excessively extrapolated to all aspects of coal reactivity. The emphasis on all catalytic routes in coal liquefaction has enhanced the interest in the study of the chemistry involved in heterogeneous catalytic reactions relevant to the first stage, solubilization, of coal. One of the important reactions associated with this first stage is the cleavage of carbon-carbon bonds linking aromatic rings with aliphatic moieties. In previous publications (1,2,3) we have used a model compound 4-(l-naphthylmethyl)bibenzyl (1) in which the bond linking the naphthalene ring to a methylene carbon can be selectively cleaved by specific catalysts (i.e. carbon materials, some iron catalysts) at temperatures at which thermal, free radical-initiated reactions, do not take place. Our data suggest that the above-mentioned catalytic cleavage is initiated by the ion radical of 1, with the unpaired electron localized in the naphthalene ring.

  1. Modeling coal chemistry: One electron catalytic reactions

    SciTech Connect

    Farcasiu, M.; Smith, C.; Hunter, E.A.

    1991-12-31

    The complexity of the coal structure, in general, and of its organic part, in particular, prevents a rigorous study of coal chemistry. The use of model compounds with less complicated chemical structures to model specific reactions relevant to coal transformation into useful products is necessary and helpful. This is true, however, only if the modeling is properly applied and especially if the results are not excessively extrapolated to all aspects of coal reactivity. The emphasis on all catalytic routes in coal liquefaction has enhanced the interest in the study of the chemistry involved in heterogeneous catalytic reactions relevant to the first stage, solubilization, of coal. One of the important reactions associated with this first stage is the cleavage of carbon-carbon bonds linking aromatic rings with aliphatic moieties. In previous publications (1,2,3) we have used a model compound 4-(l-naphthylmethyl)bibenzyl (1) in which the bond linking the naphthalene ring to a methylene carbon can be selectively cleaved by specific catalysts (i.e. carbon materials, some iron catalysts) at temperatures at which thermal, free radical-initiated reactions, do not take place. Our data suggest that the above-mentioned catalytic cleavage is initiated by the ion radical of 1, with the unpaired electron localized in the naphthalene ring.

  2. 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.

  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. 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.

  5. 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.

  6. 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.

  7. 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.

  8. 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.

  9. 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.

  10. Southern California air quality study (SCAQS) begins; major effort to examine smog causes, chemistry

    SciTech Connect

    Not Available

    1987-07-01

    More than 50 teams of research scientists from around the world, including Canada and Europe, will swarm over Southern California this summer in the most extensive study of air pollution makeup in 15 years. Known as the Southern California Air Quality Study (SCAQS), the $10 million project will give smog researchers the most up-to-date information about what is in the air, where it comes from, and the complex chemistry in the atmosphere that produces some of the world's worst air quality. Major pollutants to be studied will include: ozone; carbon compounds; nitrogen oxides; particulates; acid rain; and toxics. Information from the study will help the California Air Resources Board and others refine programs that reduce emissions, making them more effective in improving air quality, and will set the technical foundation for air pollution clean-up efforts well into the next century.

  11. Mathematical Modeling of Photochemical Air Pollution.

    NASA Astrophysics Data System (ADS)

    McRae, Gregory John

    is presented that provides a means for estimating removal rates as a function of atmospheric stability. The model satisfactorily reproduces measured deposition velocities for reactive materials. In addition it is shown how computational cell size influences the representation of surface removal. Chemical interactions between twenty nine chemical species are described by a 52 step kinetic mechanism. The atmospheric hydrocarbon chemistry is modeled by the reactions of six lumped classes: alkanes, ethylene, other olefins, aromatics, formaldehyde and other aldehydes; a grouping that enables representation of a wide range of smog chamber experiments and atmospheric conditions. Chemical lumping minimizes the number of species while maintaining a high degree of detail for the inorganic reactions. Variations in rate data, stoichiometric coefficients and initial conditions have been studied using the Fourier Amplitude Sensitivity Test. The wide variation in time scales, non-linearity of the chemistry and differences in transport processes complicates selection of numerical algorithms. Operator splitting techniques are used to decompose the governing equation into elemental steps of transport and chemistry. Each transport operator is further split into advective and diffusive components so that linear finite element and compact finite difference schemes can be applied to their best advantage. Because most of the computer time is consumed by the chemical kinetics those species that could be accurately described by pseudo-steady state approximations were identified reducing the number of species, described by differential equations, to 15. While the mathematical formulation of the complete system contains no regional or area specific information, performance evaluation studies were carried out using data measured in the South Coast Air Basin of Southern California. Detailed emissions and meteorological information were assembled for the period 26-28 June 1974. A comparison

  12. AIR TOXICS HUMAN EXPOSURE MODELING

    EPA Science Inventory

    This project aims to improve the scientific basis for the Environmental Protection Agency's (EPA's) assessments of human exposures to air toxics by developing improved human exposure models. The research integrates the major components of the exposure paradigm, i.e., sources, tr...

  13. Community Multiscale Air Quality Model

    EPA Science Inventory

    The U.S. EPA developed the Community Multiscale Air Quality (CMAQ) system to apply a “one atmosphere” multiscale and multi-pollutant modeling approach based mainly on the “first principles” description of the atmosphere. The multiscale capability is supported by the governing di...

  14. 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.

  15. 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.

  16. 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.

  17. 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,…

  18. 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.

  19. Assessing Climate Impacts on Air Pollution from Models and Measurements

    NASA Astrophysics Data System (ADS)

    Holloway, T.; Plachinski, S. D.; Morton, J. L.; Spak, S.

    2011-12-01

    It is well known that large-scale patterns in temperature, humidity, solar radiation and atmospheric circulation affect formation and transport of atmospheric constituents. These relationships have supported a growing body of work projecting changes in ozone (O3), and to a lesser extent aerosols, as a function of changing climate. Typically, global and regional chemical transport models are used to quantify climate impacts on air pollution, but the ability of these models to assess weather-dependent chemical processes has not been thoroughly evaluated. Quantifying model sensitivity to climate poses the additional challenge of isolating the local to synoptic scale effects of meteorological conditions on chemistry and transport from concurrent trends in emissions, hemispheric background concentrations, and land cover change. Understanding how well models capture historic climate-chemistry relationships is essential in projecting future climate impacts, in that it allows for better evaluation of model skill and improved understanding of climate-chemistry relationships. We compare the sensitivity of chemistry-climate relationships, as simulated by the EPA Community Multiscale Air Quality (CMAQ) model, with observed historical response characteristics from EPA Air Quality System (AQS) monitoring data. We present results for O3, sulfate and nitrate aerosols, and ambient mercury concentrations. Despite the fact that CMAQ over-predicts daily maximum 8-hour ground-level O3 concentrations relative to AQS data, the model does an excellent job at simulating the response of O3 to daily maximum temperature. In both model and observations, we find that higher temperatures produce higher O3 across most of the U.S., as expected in summertime conditions. However, distinct regions appear in both datasets where temperature and O3 are anti-correlated - for example, over the Upper Midwestern U.S. states of Iowa, Missouri, Illinois, and Indiana in July 2002. Characterizing uncertainties

  20. CFD Modeling For Urban Air Quality Studies

    SciTech Connect

    Lee, R L; Lucas, L J; Humphreys, T D; Chan, S T

    2003-10-27

    The computational fluid dynamics (CFD) approach has been increasingly applied to many atmospheric applications, including flow over buildings and complex terrain, and dispersion of hazardous releases. However there has been much less activity on the coupling of CFD with atmospheric chemistry. Most of the atmospheric chemistry applications have been focused on the modeling of chemistry on larger spatial scales, such as global or urban airshed scale. However, the increased attentions to terrorism threats have stimulated the need of much more detailed simulations involving chemical releases within urban areas. This motivated us to develop a new CFD/coupled-chemistry capability as part of our modeling effort.

  1. 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

  2. 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.

  3. 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

  4. 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.

  5. EPA third-generation air quality modeling system: Models-3 user manual. Standard tutorial

    SciTech Connect

    1998-09-01

    Models-3 is a flexible software system designed to simplify the development and use of environmental assessment and other decision support tools. It is designed for applications ranging from regulatory and policy analysis to understanding the complex interactions of atmospheric chemistry and physics. The initial version of Models-3 contains a Community Multi-scale Air Quality (CMAQ) modeling system for urban to regional scale air quality simulation of tropospheric ozone, acid deposition, visibility, and fine particles. Models-3 and CMAQ in combination form a powerful third generation air quality modeling and assessment system that enables a user to execute air quality simulation models and visualize their results. Models-3/CMAQ also assists the model developer to assemble, test, and evaluate science process components and their impact on chemistry-transport model predictions by facilitating the interchange of science codes, transparent use of multiple computing platforms, and access of data across the network. The Models-3/CMAQ provides flexibility to change key model specifications such as grid resolution and chemistry mechanism without rewriting the code. Models-3/CMAQ is intended to serve as a community framework for continual advancement and use of environmental assessment tools. This User Manual Tutorial serves as a guide to show the steps necessary to implement an application in Models-3/CMAQ.

  6. Nonequilibrium radiation and chemistry models for aerocapture vehicle flowfields

    NASA Technical Reports Server (NTRS)

    Carlson, Leland A.

    1990-01-01

    The continued development and improvement of the viscous shock layer (VSL) nonequilibrium chemistry blunt body engineering code, the incorporation in a coupled manner of radiation models into the VSL code, and the initial development of appropriate precursor models are presented.

  7. 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.

  8. 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.

  9. 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.

  10. 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.

  11. Interactions of Chemistry and Meteorology: Transforming Air Pollution into Climate Change

    NASA Astrophysics Data System (ADS)

    Dickerson, R. R.

    2009-05-01

    PThe common goal of understanding and protecting Earth's environment has brought together chemists and meteorologists, despite the once widely held view that these are natural adversaries. Historically, dynamics, physics, chemistry, and biology were explored as isolated aspects of air quality and climate, but nature has proved to be much more interesting than that. Emissions and atmospheric photochemistry create air pollutants, but meteorology drives day to day variability in air quality. Air pollution, no matter how severe, has no substantive impact on global atmospheric composition or climate unless it is transported away from the sources, usually through frontal passage and advection, isentropic lifting or, especially lofting in deep convective clouds and thunderstorms. At higher altitudes, greater actinic flux accelerates photochemistry, stronger winds speed dispersal, and lower temperatures slow losses while amplifying radiative heating of greenhouse forcing substance such as ozone and carbonaceous aerosols. Examples include the transport of reactive nitrogen compounds from one part of North America to another, or on to the remote North Atlantic and Europe. Although measurement of NOy and NHx gases and particles still presents an analytical challenge, these trace species have major impacts on ecosystems and biogeochemical cycles. In East Asia chemistry and meteorology conspire to intensify long-range, even intercontinental transport of mineral dust and air pollutants. Recent discovery of a nonlocal dynamical driver to the Urban Heat Island effect shows that the adverse impact of urbanization can cascade to exacerbate heat stress, photochemical smog, and haze well downwind. A balanced consideration of meteorology and chemistry not only helps to identify and understand environmental problems, it can also provide powerful, policy relevant science that has led to success stories such as a regional approach to emissions controls and cleaner air over the eastern US.

  12. 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

  13. GROUNDWATER MASS TRANSPORT AND EQUILIBRIUM CHEMISTRY MODEL FOR MULTICOMPONENT SYSTEMS

    EPA Science Inventory

    A mass transport model, TRANQL, for a multicomponent solution system has been developed. The equilibrium interaction chemistry is posed independently of the mass transport equations which leads to a set of algebraic equations for the chemistry coupled to a set of differential equ...

  14. 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…

  15. 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…

  16. Impact of Aircraft Nox Emissions Simulated With A Coupled Climate-chemistry Model and Sensitivities To Climate-chemistry Feedback, Lightning and Model Resolution

    NASA Astrophysics Data System (ADS)

    Grewe, V.; Dameris, M.; Fichter, C.; Sausen, R.

    The fully coupled climate-chemistry model is applied to investigate the effect of air- craft NOx emissions on the chemical composition of the atmosphere for the time pe- riods 1990 and 2015. The model results show contributions of the aircraft NOx emis- sions to the NOx concentration of 30% and 50% and to the ozone concentration of 3% and 8% in 1990 and 2015, respectively. The pattern of the response will be inter- pretated by using a Lagrangian approach. Additional simulations will be presented to show the sensitivity of the results to the way the chemistry is coupled to the calcu- lation of the meteorology, the description of the lightning NOx emissions, the model resolution, the model domain, and the flight altitude.

  17. 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.

  18. 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.

  19. 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.

  20. 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...

  1. 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...

  2. 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

  3. 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.

  4. Continued research in mesoscale air-pollution simulation modeling. Volume 5. Refinements in numerical analysis, transport, chemistry, and pollutant removal. Final report, October 1979-July 1982. [AIRSHED model and SHASTA method

    SciTech Connect

    Killus, J.P.; Meyer, J.P.; Durran, D.R.; Anderson, G.E.; Jerskey, T.N.

    1984-12-01

    Two numerical integration methods identified as having features that provided significant improvements over the technique originally embedded in the Airshed Model have been evaluated. Of particular concern was the treatment of horizontal transport. In the evaluation of the schemes, the predictions resulting from the SHASTA method differed no more than about 20 percent from those generated using the original method. In addition, SHASTA posseses the better blend of computational speed and minimum error propagation. An objective analysis technique for obtaining a gridded, time-varying, fully three-dimensional wind field for the Airshed Model from available measurements has been developed. The technique accounts for urban heat island effects and should be directly applicable to relatively flat areas. A 42-step chemical kinetic mechanism for describing the chemical transformations of organics, NOx, O/sub 3/, and SO/sub 2/ and the production of sulfate, nitrate, and organic aerosols is presented. A unique feature of this mechanism is the explicit consideration given to the carbon bonds making up each organic molecule. An algorithm that relates the effective deposition velocity to the stability of the atmosphere and the type of surface has been implemented in the Airshed Model. Surface removal processes may significantly affect the concentrations of O/sub 3/, NO..nu.., and SO/sub 2/.

  5. 1D Chemical Modeling of coupled snow-atmosphere chemistry at Dome C Antarctica

    NASA Astrophysics Data System (ADS)

    Gil, Jaime E.; Thomas, Jennie; von Glasgow, Roland; Bekki, Slimane; Kukui, Alexandre; Frey, Markus; Jourdain, Bruno; Kerbrat, Michel; Genthon, Christophe; Preuknert, Susanne; Legrand, Michel

    2013-04-01

    High levels of nitrogen oxides NOx (NOx=NO+NO2) generated by the photolysis of nitrate present in surface snow profoundly impact atmospheric composition and oxidizing capacity in the Antarctic boundary layer. In particular, NOx emissions from sunlit snow increase OH values by effectively recycling HO2 to OH. In order to better characterize this chemistry the OPALE campaign was conducted in December 2011/January 2012 at Dome C, Antarctica (altitude of 3,233 meters, 75 ° S, 123 ° E). The campaign included boundary layer profiling, measurements of the physical properties of snow, as well as a comprehensive suite of atmospheric chemistry measurements (including NOx, HONO, OH and RO2, H2O2, CH2O, O3). We present results using the 1-D coupled snow-boundary layer model MISTRA-SNOW in combination with observations made during the measurement campaign to understand this chemistry. The model includes both chemistry at the surface of snow grains (aqueous chemistry), in firn air (gas phase chemistry), and gas/aerosol chemistry in the boundary layer. Model predictions of NOx mixing ratios using a model sensitivity analysis approach are presented. The model was initialized using measured snow properties, including temperature, density, and snow grain size. In addition, the model dynamics are driven using the measured surface temperature at Dome C. To calculate the rate of snowpack ventilation, measured wind speeds during the campaign were used. The model was run varying the amount of nitrate and bromide available for reaction at the surface of snow grains and results are compared to measurements made in the atmospheric boundary from 2-4 January 2012. We test the hypothesis that very low concentrations of bromine may alter the ratio of NO/NO2. We also investigate the influence of NOx emissions from snow, and bromine (if present), on OH concentrations in the boundary layer on the Antarctic plateau.

  6. A particle-grid air quality modeling approach

    SciTech Connect

    Chock, D.P.; Winkler, S.L.

    1996-12-31

    A particle-grid air quality modeling approach that can incorporate chemistry is proposed as an alternative to the conventional PDF-grid air quality modeling. The particle trajectory model can accurately describe advection of air pollutants without introducing artificial diffusion, generating negative concentrations or distorting the concentration distributions. It also accurately describes the dispersion of emissions from point sources and is capable of retaining subgrid-scale information. Inhomogeneous turbulence necessitates use of a small timestep, say, 10 s to describe vertical dispersion of particles in convective conditions. A timestep as large as 200 s can be used to simulate horizontal dispersion. A time-splitting scheme can be used to couple the horizontal and vertical dispersion in a 3D simulation, and about 2000-3000 particles per cell of size 5 km x 5 km X 50 m is sufficient to yield a highly accurate simulation of 3D dispersion. Use of an hourly-averaged concentration further reduces the demand of particle per cell to 500. The particle-grid method is applied to a system of ten reacting chemical species in a two-dimensional rotating flow field with and without diffusion. A chemistry grid within which reactions are assumed to take place can be decoupled from the grid describing the flow field. Two types of chemistry grids are used to describe the chemical reactions: a fixed coarse grid and a moving (the advection case) or stationary (the advection plus diffusion case) fine grid. Two particle-number densities are also used: 256 and 576 particles per fixed coarse grid cell. The species mass redistributed back to the particle after each reaction step is assumed to be proportional to the species mass in the particle before the reaction. The simulation results are very accurate, especially in the advection-chemistry case. Accuracy improves with the use of a fine grid.

  7. 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.

  8. 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.

  9. Reactive gases in the chemistry climate model ECHAM6-HAMMOZ

    NASA Astrophysics Data System (ADS)

    Schultz, Martin; Taraborrelli, Domenico; Stadtler, Scarlet; Kaffashzadeh, Najmeh; Lyapina, Olga; Franco, Bruno; Schröder, Sabine; Henrot, Alexandra

    2016-04-01

    The recently developed global chemistry climate model ECHAM6-HAMMOZ contains comprehensive and detailed schemes for tropospheric aerosol (HAM) and reactive gases chemistry (MOZ). The MOZ chemistry module consists of more than 300 species and 650 reactions, including relatively detailed degradation pathways for various volatile organic compounds in the troposphere and stratosphere. State-of-the-art parameterisations for chemical and physical processes are included. The poster will provide a general overview of the model components and present evaluation results from a multi-year simulation of the present-day atmospheric composition including observational data from various platforms and sources. This will document the model performance and document the strengths and weaknesses of this new model system. The model exhibits a tendency to overestimate surface ozone concentrations in the northern hemisphere during spring, similar to several other global models. We analyze the potential reasons for this bias and also look at data of various ozone precursor species.

  10. 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…

  11. 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…

  12. 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…

  13. Comparative analysis of meteorological performance of coupled chemistry-meteorology models in the context of AQMEII phase 2

    NASA Astrophysics Data System (ADS)

    Brunner, Dominik; Savage, Nicholas; Jorba, Oriol; Eder, Brian; Giordano, Lea; Badia, Alba; Balzarini, Alessandra; Baró, Rocío; Bianconi, Roberto; Chemel, Charles; Curci, Gabriele; Forkel, Renate; Jiménez-Guerrero, Pedro; Hirtl, Marcus; Hodzic, Alma; Honzak, Luka; Im, Ulas; Knote, Christoph; Makar, Paul; Manders-Groot, Astrid; van Meijgaard, Erik; Neal, Lucy; Pérez, Juan L.; Pirovano, Guido; San Jose, Roberto; Schröder, Wolfram; Sokhi, Ranjeet S.; Syrakov, Dimiter; Torian, Alfreida; Tuccella, Paolo; Werhahn, Johannes; Wolke, Ralf; Yahya, Khairunnisa; Zabkar, Rahela; Zhang, Yang; Hogrefe, Christian; Galmarini, Stefano

    2015-08-01

    Air pollution simulations critically depend on the quality of the underlying meteorology. In phase 2 of the Air Quality Model Evaluation International Initiative (AQMEII-2), thirteen modeling groups from Europe and four groups from North America operating eight different regional coupled chemistry and meteorology models participated in a coordinated model evaluation exercise. Each group simulated the year 2010 for a domain covering either Europe or North America or both. Here were present an operational analysis of model performance with respect to key meteorological variables relevant for atmospheric chemistry processes and air quality. These parameters include temperature and wind speed at the surface and in the vertical profile, incoming solar radiation at the ground, precipitation, and planetary boundary layer heights. A similar analysis was performed during AQMEII phase 1 (Vautard et al., 2012) for offline air quality models not directly coupled to the meteorological model core as the model systems investigated here. Similar to phase 1, we found significant overpredictions of 10-m wind speeds by most models, more pronounced during night than during daytime. The seasonal evolution of temperature was well captured with monthly mean biases below 2 K over all domains. Solar incoming radiation, precipitation and PBL heights, on the other hand, showed significant spread between models and observations suggesting that major challenges still remain in the simulation of meteorological parameters relevant for air quality and for chemistry-climate interactions at the regional scale.

  14. 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

  15. 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

  16. 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.

  17. The effect of air on solvated electron chemistry at a plasma/liquid interface

    NASA Astrophysics Data System (ADS)

    Rumbach, Paul; Bartels, David M.; Mohan Sankaran, R.; Go, David B.

    2015-10-01

    Plasmas in contact with liquids initiate complex chemistry that leads to the generation of a wide range of reactive species. For example, in an electrolytic configuration with a cathodic plasma electrode, electrons from the plasma are injected into the solution, leading to solvation and ensuing reactions. If the gas contains oxygen, electronegative oxygen molecules may react with the plasma electrons via attachment to reduce the electron flux to the solution reducing the production of solvated electrons or produce reactive oxygen species that quickly scavenge solvated electrons in solution. Here, we applied a total internal reflection absorption spectroscopy technique to compare the concentration of solvated electrons produced in solution by an argon plasma containing various amounts of oxygen, nitrogen, and air. Our measurements indicate that in oxygen or air ambients, electron attachment in the plasma phase greatly attenuates the electron flux incident on the liquid surface. The remaining electrons then solvate but are quickly scavenged by reactive oxygen species in the liquid phase.

  18. 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

  19. 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...

  20. 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...

  1. 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

  2. User manual for the EPA third-generation air quality modeling system (Models-3 version 3.0). Appendices

    SciTech Connect

    1999-06-01

    Models-3 is a flexible third generation software modeling system designed to simplify the development and use of the environmental assessment and other decision support tools. It is designed for applications ranging from regulatory and policy analysis to understanding the complex interactions of atmospheric chemistry and physics. This version of Models-3 contains a Community Multiscale Air Quality (CMAQ) system for urban to regional scale air quality simulation of tropospheric ozone, acid deposition, visibility and fine particulate. Models-3 and CMAQ in combination form a powerful third generation air quality modeling and assessment system. Third generation models treat multiple pollutants simultaneously up to continental scales and incorporate feedback between chemical and meteorological components.

  3. User manual for the EPA third-generation air quality modeling system (Models-3 version 3.0)

    SciTech Connect

    1999-06-01

    Models-3 is a flexible third generation software modeling system designed to simplify the development and use of the environmental assessment and other decision support tools. It is designed for applications ranging from regulatory and policy analysis to understanding the complex interactions of atmospheric chemistry and physics. This version of Models-3 contains a Community Multiscale Air Quality (CMAQ) system for urban to regional scale air quality simulation of tropospheric ozone, acid deposition, visibility and fine particulate. Models-3 and CMAQ in combination form a powerful third generation air quality modeling and assessment system. Third generation models treat multiple pollutants simultaneously up to continental scales and incorporate feedback between chemical and meteorological components.

  4. 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.

  5. 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. PMID:25571750

  6. 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

  7. 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.

  8. 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.

  9. 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…

  10. 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

  11. 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

  12. 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

  13. 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

  14. NESTED GRID MESOSCALE ATMOSPHERIC CHEMISTRY MODEL

    EPA Science Inventory

    A nested grid version of the Regional Acid Deposition Model (RADM) has been developed. he horizontal grid interval size of the nested model is 3 times smaller than that of RADM (80/3 km 26.7 km). herefore the nested model is better able to simulate mesoscale atmospheric processes...

  15. 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.

  16. 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...

  17. 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...

  18. 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.

  19. 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.

  20. 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

  1. 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…

  2. 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…

  3. 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)

  4. 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.

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

    NASA Astrophysics Data System (ADS)

    Stolarski, R. S.; Douglass, A. R.

    2008-05-01

    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.

  6. 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. PMID:25462781

  7. 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...

  8. Improving UK Air Quality Modelling Through Exploitation of Satellite Observations

    NASA Astrophysics Data System (ADS)

    Pope, Richard; Chipperfield, Martyn; Savage, Nick

    2014-05-01

    In this work the applicability of satellite observations to evaluate the operational UK Met Office Air Quality in the Unified Model (AQUM) have been investigated. The main focus involved the AQUM validation against satellite observations, investigation of satellite retrieval error types and of synoptic meteorological-atmospheric chemistry relationships simulated/seen by the AQUM/satellite. The AQUM is a short range forecast model of atmospheric chemistry and aerosols up to 5 days. It has been designed to predict potentially hazardous air pollution events, e.g. high concentrations of surface ozone. The AQUM has only been validated against UK atmospheric chemistry recording surface stations. Therefore, satellite observations of atmospheric chemistry have been used to further validate the model, taking advantage of better satellite spatial coverage. Observations of summer and winter 2006 tropospheric column NO2 from both OMI and SCIAMACHY show that the AQUM generally compares well with the observations. However, in northern England positive biases (AQUM - satellite) suggest that the AQUM overestimates column NO2; we present results of sensitivity experiments on UK emissions datasets suspected to be the cause. In winter, the AQUM over predicts background column NO2 when compared to both satellite instruments. We hypothesise that the cause is the AQUM winter night-time chemistry, where the NO2 sinks are not substantially defined. Satellite data are prone to errors/uncertainty such as random, systematic and smoothing errors. We have investigated these error types and developed an algorithm to calculate and reduce the random error component of DOAS NO2 retrievals, giving more robust seasonal satellite composites. The Lamb Weather Types (LWT), an objective method of classifying the daily synoptic weather over the UK, were used to create composite satellite maps of column NO2 under different synoptic conditions. Under cyclonic conditions, satellite observed UK column NO2 is

  9. 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.

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

    NASA Astrophysics Data System (ADS)

    Hoppe, C. M.; Ploeger, F.; Konopka, P.; Müller, R.

    2015-11-01

    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/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. 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 younger mean age of air in the inner tropical upwelling branch and older mean age in the extratopical tropopause region.

  11. 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.

  12. Evaluation of the meteorological forcing used for the Air Quality Model Evaluation International Initiative (AQMEII) air quality simulations

    NASA Astrophysics Data System (ADS)

    Vautard, Robert; Moran, Michael D.; Solazzo, Efisio; Gilliam, Robert C.; Matthias, Volker; Bianconi, Roberto; Chemel, Charles; Ferreira, Joana; Geyer, Beate; Hansen, Ayoe B.; Jericevic, Amela; Prank, Marje; Segers, Arjo; Silver, Jeremy D.; Werhahn, Johannes; Wolke, Ralf; Rao, S. T.; Galmarini, Stefano

    2012-06-01

    Accurate regional air pollution simulation relies strongly on the accuracy of the mesoscale meteorological simulation used to drive the air quality model. The framework of the Air Quality Model Evaluation International Initiative (AQMEII), which involved a large international community of modeling groups in Europe and North America, offered a unique opportunity to evaluate the skill of mesoscale meteorological models for two continents for the same period. More than 20 groups worldwide participated in AQMEII, using several meteorological and chemical transport models with different configurations. The evaluation has been performed over a full year (2006) for both continents. The focus for this particular evaluation was meteorological parameters relevant to air quality processes such as transport and mixing, chemistry, and surface fluxes. The unprecedented scale of the exercise (one year, two continents) allowed us to examine the general characteristics of meteorological models' skill and uncertainty. In particular, we found that there was a large variability between models or even model versions in predicting key parameters such as surface shortwave radiation. We also found several systematic model biases such as wind speed overestimations, particularly during stable conditions. We conclude that major challenges still remain in the simulation of meteorology, such as nighttime meteorology and cloud/radiation processes, for air quality simulation.

  13. 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…

  14. 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.

  15. 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.

  16. 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.

  17. 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)

  18. Interactions between dynamics and chemistry by COMMA modeling

    NASA Astrophysics Data System (ADS)

    Berger, U.; Koerner, U.; Sonnemann, G.

    Much of our current knowledge of the chemistry and circulation of the middle atmosphere derives from the spacecraft instruments since the the late 1970s (LIMS, SAGE II, ATMOS) and in particular the 1990s (HALOE, MLS, MAS, ILAS POAM III). In parallel , knowledge of the global circulation has continued to advance thanks to rapid developments in theoretical studies performed using numerical general circulation models (GCMs). This paper will focus on the upper atmosphere at polar latitudes because this region is of special importance for climate studies where trace gases like carbon dioxide, water vapor, ozone, etc. are key ingredients in determing the thermal structure of the summer high latitude mesopause region. Both processes, chemistry as well as dynamical induced transports, and their numerical description define the quality criterions of Middle Atmosphere GCMs. Due to comparisons of modeled and observed trace gas distributions (time scale season down to hours) we will discuss recent advance in numerical modeling of the MLT region.

  19. Dynamic evaluation of air quality models over European regions

    NASA Astrophysics Data System (ADS)

    Thunis, P.; Pisoni, E.; Degraeuwe, B.; Kranenburg, R.; Schaap, M.; Clappier, A.

    2015-06-01

    Chemistry-transport models are increasingly used in Europe for estimating air quality or forecasting changes in pollution levels. But with this increased use of modeling arises the need of harmonizing the methodologies to determine the quality of air quality model applications. This is complex for planning applications, i.e. when models are used to assess the impact of realistic or virtual emission scenarios. In this work, the methodology based on the calculation of potencies proposed by Thunis and Clappier (2014) to analyze the model responses to emission reductions is applied on three different domains in Europe (Po valley, Southern Poland and Flanders). This methodology is further elaborated to facilitate the inter-comparison process and bring in a single diagram the possibility of differentiating long-term from short-term effects. This methodology is designed for model users to interpret their model results but also for policy-makers to help them defining intervention priorities. The methodology is applied to both daily PM10 and 8 h daily maximum ozone.

  20. Simulation of tropospheric chemistry and aerosols with the climate model EC-Earth

    NASA Astrophysics Data System (ADS)

    van Noije, T. P. C.; Le Sager, P.; Segers, A. J.; van Velthoven, P. F. J.; Krol, M. C.; Hazeleger, W.

    2014-03-01

    We have integrated the atmospheric chemistry and transport model TM5 into the global climate model EC-Earth version 2.4. We present an overview of the TM5 model and the two-way data exchange between TM5 and the integrated forecasting system (IFS) model from the European Centre for Medium-Range Weather Forecasts (ECMWF), the atmospheric general circulation model of EC-Earth. In this paper we evaluate the simulation of tropospheric chemistry and aerosols in a one-way coupled configuration. We have carried out a decadal simulation for present-day conditions and calculated chemical budgets and climatologies of tracer concentrations and aerosol optical depth. For comparison we have also performed offline simulations driven by meteorological fields from ECMWF's ERA-Interim reanalysis and output from the EC-Earth model itself. Compared to the offline simulations, the online-coupled system produces more efficient vertical mixing in the troposphere, which likely reflects an improvement of the treatment of cumulus convection. The chemistry in the EC-Earth simulations is affected by the fact that the current version of EC-Earth produces a cold bias with too dry air in large parts of the troposphere. Compared to the ERA-Interim driven simulation, the oxidizing capacity in EC-Earth is lower in the tropics and higher in the extratropics. The methane lifetime is 7% higher in EC-Earth, but remains well within the range reported in the literature. We evaluate the model by comparing the simulated climatologies of surface carbon monoxide, tropospheric and surface ozone, and aerosol optical depth against observational data. The work presented in this study is the first step in the development of EC-Earth into an Earth system model with fully interactive atmospheric chemistry and aerosols.

  1. Simulation of tropospheric chemistry and aerosols with the climate model EC-Earth

    NASA Astrophysics Data System (ADS)

    van Noije, T. P. C.; Le Sager, P.; Segers, A. J.; van Velthoven, P. F. J.; Krol, M. C.; Hazeleger, W.; Williams, A. G.; Chambers, S. D.

    2014-10-01

    We have integrated the atmospheric chemistry and transport model TM5 into the global climate model EC-Earth version 2.4. We present an overview of the TM5 model and the two-way data exchange between TM5 and the IFS model from the European Centre for Medium-Range Weather Forecasts (ECMWF), the atmospheric general circulation model of EC-Earth. In this paper we evaluate the simulation of tropospheric chemistry and aerosols in a one-way coupled configuration. We have carried out a decadal simulation for present-day conditions and calculated chemical budgets and climatologies of tracer concentrations and aerosol optical depth. For comparison we have also performed offline simulations driven by meteorological fields from ECMWF's ERA-Interim reanalysis and output from the EC-Earth model itself. Compared to the offline simulations, the online-coupled system produces more efficient vertical mixing in the troposphere, which reflects an improvement of the treatment of cumulus convection. The chemistry in the EC-Earth simulations is affected by the fact that the current version of EC-Earth produces a cold bias with too dry air in large parts of the troposphere. Compared to the ERA-Interim driven simulation, the oxidizing capacity in EC-Earth is lower in the tropics and higher in the extratropics. The atmospheric lifetime of methane in EC-Earth is 9.4 years, which is 7% longer than the lifetime obtained with ERA-Interim but remains well within the range reported in the literature. We further evaluate the model by comparing the simulated climatologies of surface radon-222 and carbon monoxide, tropospheric and surface ozone, and aerosol optical depth against observational data. The work presented in this study is the first step in the development of EC-Earth into an Earth system model with fully interactive atmospheric chemistry and aerosols.

  2. 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.

  3. 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

  4. 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

  5. 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.

  6. Application of the complex step method to chemistry-transport modeling

    NASA Astrophysics Data System (ADS)

    Constantin, Bogdan V.; Barrett, Steven R. H.

    2014-12-01

    Sensitivity analysis in atmospheric chemistry-transport modeling is used to develop understanding of the mechanisms by which emissions affect atmospheric chemistry and composition, to quantify the marginal impact of emissions on air quality, and for other applications including improving estimates of emissions, developing fast first order air quality models, and validating adjoint models. Forward modeling sensitivities have predominantly been calculated using the finite difference approach, i.e. where the results of two separate simulations are subtracted. The finite difference approach incurs truncation and cancellation errors, which mean that exact sensitivities cannot be calculated and even approximate sensitivities cannot always be calculated for a sufficiently small perturbation (e.g. for emissions at a single location or time). Other sensitivity methods can provide exact sensitivities, but require the reformulation of non-linear steps (e.g. the decoupled direct method) or the development of adjoints of entire codes (partly automatically and partly manually). While the adjoint approach is widely applied and has significant utility in providing receptor-oriented information, in some applications the source-oriented information of forward approaches is needed. Here we apply an alternative method of calculating sensitivities that results in source-oriented information as with the finite difference approach, requires minimal reformulation of models, but enables near-exact computation of sensitivities. This approach - the complex step method - is applied for the first time to a complete atmospheric chemistry-transport model (GEOS-Chem). (The complex step method has been previously used in validating the adjoint of an aerosol thermodynamic equilibrium model.) We also introduce the idea of combining complex-step and adjoint sensitivity analysis (for the first time in any context to our knowledge) to enable the direct calculation of near-exact second order

  7. 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.

  8. 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

  9. 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.

  10. 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.

  11. ECONOMICS AND PERFORMANCE MODELING (AIR POLLUTION TECHNOLOGY BRANCH, AIR POLLUTION PREVENTION AND CONTROL DIVISION, NRMRL)

    EPA Science Inventory

    NRMRL's Air Pollution Prevention and Control Division's Air Pollution Technology Branch (APTB) is active in the development, refinement, and maintenance of economic and performance evaluation models that provide agency-wide support for estimating costs for air pollution preventio...

  12. 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.

  13. Models of Inflammation: Carrageenan Air Pouch.

    PubMed

    Duarte, Djane B; Vasko, Michael R; Fehrenbacher, Jill C

    2016-01-01

    The subcutaneous air pouch is an in vivo model that can be used to study the components of acute and chronic inflammation, the resolution of the inflammatory response, the oxidative stress response, and potential therapeutic targets for treating inflammation. Injection of irritants into an air pouch in rats or mice induces an inflammatory response that can be quantified by the volume of exudate produced, the infiltration of cells, and the release of inflammatory mediators. The model presented in this unit has been extensively used to identify potential anti-inflammatory drugs. © 2016 by John Wiley & Sons, Inc. PMID:26995549

  14. Modeling of Large Methane Releases and their affect on the Chemistry of the Atmosphere

    NASA Astrophysics Data System (ADS)

    Bergmann, D. J.; Cameron-Smith, P. J.; Elliot, S.; Reagan, M. T.; Maltrud, M. E.

    2009-12-01

    A vast quantity of methane is locked in solid phase as methane clathrates in ocean sediments (as much carbon as all other fossil fuels combined). Rapid destabilization of the clathrates due to climate warming would significantly increase methane emissions from the ocean. This would result in a number of affects including strong greenhouse heating, increased surface ozone, reduced stratospheric ozone, and intensification of the ozone hole. Many of the affects in the chemistry of the atmosphere are non-linear and difficult to estimate without a detailed model. As part of the DOE IMPACTS project on abrupt climate change we have used our 3D global atmospheric chemistry model (IMPACT) to take a first look at some of these affects. This model includes detailed chemistry of the troposphere (including isoprene and other hydrocarbons) and the stratosphere (including the important chlorine and bromine compounds). We ran the model at 4x5 degree resolution with methane simply scaled to present day emissions. We show results for 1x, 2x, 10x, 100x, and 1000x emission scenarios. We analyzed the results after the simulations have reached steady state (many years of simulation) and show the affect of these large releases on tropospheric air quality, the “health” of the stratosphere, and greenhouse heating. Substantial increases were seen in atmospheric methane lifetime, a positive feedback, due to the increased methane reducing the OH concentration. In the future we will couple our atmospheric chemistry to a complete Earth system model (based on CCSM) for methane including ocean ecosystem, ocean sediment and boreal land models to give more accurate estimates of the emission term and to look at the full system response.

  15. Multidimensional chemistry coordinate mapping approach for combustion modelling with finite-rate chemistry

    NASA Astrophysics Data System (ADS)

    Jangi, Mehdi; Bai, Xue-Song

    2012-12-01

    A multidimensional chemistry coordinate mapping (CCM) approach is presented for efficient integration of chemical kinetics in numerical simulations of turbulent reactive flows. In CCM the flow transport is integrated in the computational cells in physical space, whereas the integration chemical reactions are carried out in a phase space made up of a few principal variables. Each cell in the phase space corresponds to several computational cells in the physical space, resulting in a speedup of the numerical integration. In reactive flows with small hydrocarbon fuels two principal variables have been shown to be satisfactory to construct the phase space. The two principal variables are the temperature (T) and the specific element mass ratio of the H atom (J H). A third principal variable, σ=∇J H.∇J H, which is related to the dissipation rate of J H, is required to construct the phase space for combustion processes with an initially non-premixed mixture. For complex higher hydrocarbon fuels, e.g. n-heptane, care has to be taken in selecting the phase space in order to model the low-temperature chemistry and ignition process. In this article, a multidimensional CCM algorithm is described for a systematic selection of the principal variables. The method is evaluated by simulating a laminar partially remixed pre-vaporised n-heptane jet ignition process. The CCM approach is then extended to simulate n-heptane spray combustion by coupling the CCM and Reynolds averaged Navier-Stokes (RANS) code. It is shown that the computational time for the integration of chemical reactions can be reduced to only 3-7%, while the result from the CCM method is identical to that of direct integration of the chemistry in the computational cells.

  16. Evaluating sediment chemistry and toxicity data using logistic regression modeling

    USGS Publications Warehouse

    Field, L.J.; MacDonald, D.D.; Norton, S.B.; Severn, C.G.; Ingersoll, C.G.

    1999-01-01

    This paper describes the use of logistic-regression modeling for evaluating matching sediment chemistry and toxicity data. Contaminant- specific logistic models were used to estimate the percentage of samples expected to be toxic at a given concentration. These models enable users to select the probability of effects of concern corresponding to their specific assessment or management objective or to estimate the probability of observing specific biological effects at any contaminant concentration. The models were developed using a large database (n = 2,524) of matching saltwater sediment chemistry and toxicity data for field-collected samples compiled from a number of different sources and geographic areas. The models for seven chemicals selected as examples showed a wide range in goodness of fit, reflecting high variability in toxicity at low concentrations and limited data on toxicity at higher concentrations for some chemicals. The models for individual test endpoints (e.g., amphipod mortality) provided a better fit to the data than the models based on all endpoints combined. A comparison of the relative sensitivity of two amphipod species to specific contaminants illustrated an important application of the logistic model approach.

  17. 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

  18. 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

  19. 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. PMID:23758262

  20. Improving UK Air Quality Modelling Through Exploitation of Satellite Observations

    NASA Astrophysics Data System (ADS)

    Pope, R.; Chipperfield, M.; Savage, N.

    2012-12-01

    The Met Office's operational regional Air Quality Unified Model (AQUM) contains a description of atmospheric chemistry/aerosols which allows for the short-term forecast of chemical weather (e.g. high concentrations of ozone or nitrogen dioxide, which can trigger warnings of poor air quality). AQUM's performance has so far only been tested against a network of surface monitoring stations. Therefore, with recent improvements in the quality and quantity of satellite measurements, data products (e.g. tropospheric columns, vertical profiles) from several satellite instruments will be used to test the performance of the model. First comparisons between an AQUM simulation for the UK heatwave event of July 2006 and data from OMI, TES (both on AURA) and MODIS (on AQUA) have identified multiple model-satellite biases. The chemical/aerosol species investigated for this simulation include nitrogen dioxide (NO2), ozone (O3), formaldehyde (HCHO), carbon monoxide (CO) and aerosol optical depth (AOD) at 0.55 microns wavelength. NO2 spatial positive mean biases (AQUM-OMI July 2006 monthly mean tropospheric columns) over north- east England suggest model overestimation in the area's urban regions. Currently, sensitivity tests of the NOx emission datasets are investigating these biases and the model's represent of urban pollution. In the UK O3 monthly mean vertical profile comparisons (AQUM-TES), strong positive mean biases are detected in the upper troposphere/lower stratosphere. Since the AQUM does not use a stratospheric chemistry scheme, the satellite climatological vertical boundary conditions will be investigated (e.g. test the model with new boundary conditions using multiple satellite instruments or perturb existing climatologies). Comparisons of HCHO (AQUM-OMI monthly mean tropospheric columns) biases highlight strong negative biases over continental Europe and sporadic positive biases in the south-east lateral boundary conditions. Therefore, evaluation and development of

  1. 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. PMID:26465079

  2. Uncertainty evaluation of mass values determined by electronic balances in analytical chemistry: a new method to correct for air buoyancy.

    PubMed

    Wunderli, S; Fortunato, G; Reichmuth, A; Richard, Ph

    2003-06-01

    A new method to correct for the largest systematic influence in mass determination-air buoyancy-is outlined. A full description of the most relevant influence parameters is given and the combined measurement uncertainty is evaluated according to the ISO-GUM approach [1]. A new correction method for air buoyancy using an artefact is presented. This method has the advantage that only a mass artefact is used to correct for air buoyancy. The classical approach demands the determination of the air density and therefore suitable equipment to measure at least the air temperature, the air pressure and the relative air humidity within the demanded uncertainties (i.e. three independent measurement tasks have to be performed simultaneously). The calculated uncertainty is lower for the classical method. However a field laboratory may not always be in possession of fully traceable measurement systems for these room climatic parameters.A comparison of three approaches applied to the calculation of the combined uncertainty of mass values is presented. Namely the classical determination of air buoyancy, the artefact method, and the neglecting of this systematic effect as proposed in the new EURACHEM/CITAC guide [2]. The artefact method is suitable for high-precision measurement in analytical chemistry and especially for the production of certified reference materials, reference values and analytical chemical reference materials. The method could also be used either for volume determination of solids or for air density measurement by an independent method. PMID:12732918

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

    NASA Astrophysics Data System (ADS)

    Krell, Moritz; Reinisch, Bianca; Krüger, Dirk

    2014-08-01

    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 physics-related or general understanding of models and modeling. A subpopulation (N = 115; one class per grade) was subsequently asked which models they had in mind when answering the tasks referring to biology, chemistry, and physics (open-ended questions). The findings show significant differences between students' biology-, chemistry-, and physics-related understandings of models and modeling. Based on a theoretical framework, the biology-related understanding can be seen as less elaborated than the physics- and chemistry-related understandings. The students' general understanding of models and modeling is located between the biology- and the physics-related understandings. Answers to the open-ended questions indicate that students primarily think about scale and functional models in the context of biology tasks. In contrast, more abstract models (e.g., analogical models, diagrams) were mentioned in relation to chemistry and physics tasks. In sum, the findings suggest that models may be used in a rather descriptive way in biology classes but in a predictive way in chemistry and physics classes. This may explain discipline-specific understandings of models and modeling. Only small differences were found in students' understanding of models and modeling between the different grade levels 7/8 and 9/10.

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

    NASA Astrophysics Data System (ADS)

    Krell, Moritz; Reinisch, Bianca; Krüger, Dirk

    2015-06-01

    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 physics-related or general understanding of models and modeling. A subpopulation ( N = 115; one class per grade) was subsequently asked which models they had in mind when answering the tasks referring to biology, chemistry, and physics (open-ended questions). The findings show significant differences between students' biology-, chemistry-, and physics-related understandings of models and modeling. Based on a theoretical framework, the biology-related understanding can be seen as less elaborated than the physics- and chemistry-related understandings. The students' general understanding of models and modeling is located between the biology- and the physics-related understandings. Answers to the open-ended questions indicate that students primarily think about scale and functional models in the context of biology tasks. In contrast, more abstract models (e.g., analogical models, diagrams) were mentioned in relation to chemistry and physics tasks. In sum, the findings suggest that models may be used in a rather descriptive way in biology classes but in a predictive way in chemistry and physics classes. This may explain discipline-specific understandings of models and modeling. Only small differences were found in students' understanding of models and modeling between the different grade levels 7/8 and 9/10.

  5. 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.

  6. Performance of European chemistry transport models as function of horizontal resolution

    NASA Astrophysics Data System (ADS)

    Schaap, M.; Cuvelier, C.; Hendriks, C.; Bessagnet, B.; Baldasano, J. M.; Colette, A.; Thunis, P.; Karam, D.; Fagerli, H.; Graff, A.; Kranenburg, R.; Nyiri, A.; Pay, M. T.; Rouïl, L.; Schulz, M.; Simpson, D.; Stern, R.; Terrenoire, E.; Wind, P.

    2015-07-01

    Air pollution causes adverse effects on human health as well as ecosystems and crop yield and also has an impact on climate change trough short-lived climate forcers. To design mitigation strategies for air pollution, 3D Chemistry Transport Models (CTMs) have been developed to support the decision process. Increases in model resolution may provide more accurate and detailed information, but will cubically increase computational costs and pose additional challenges concerning high resolution input data. The motivation for the present study was therefore to explore the impact of using finer horizontal grid resolution for policy support applications of the European Monitoring and Evaluation Programme (EMEP) model within the Long Range Transboundary Air Pollution (LRTAP) convention. The goal was to determine the "optimum resolution" at which additional computational efforts do not provide increased model performance using presently available input data. Five regional CTMs performed four runs for 2009 over Europe at different horizontal resolutions. The models' responses to an increase in resolution are broadly consistent for all models. The largest response was found for NO2 followed by PM10 and O3. Model resolution does not impact model performance for rural background conditions. However, increasing model resolution improves the model performance at stations in and near large conglomerations. The statistical evaluation showed that the increased resolution better reproduces the spatial gradients in pollution regimes, but does not help to improve significantly the model performance for reproducing observed temporal variability. This study clearly shows that increasing model resolution is advantageous, and that leaving a resolution of 50 km in favour of a resolution between 10 and 20 km is practical and worthwhile. As about 70% of the model response to grid resolution is determined by the difference in the spatial emission distribution, improved emission allocation

  7. 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 ...

  8. COMPUTATIONAL MODELING ISSUES IN NEXT GENERATION AIR QUALITY MODELS

    EPA Science Inventory

    EPA's Atmospheric Research and Exposure Assessment Laboratory is leading a major effort to advance urban/regional multi-pollutant air quality modeling through development of a third-generation modeling system, Models-3. he Models-3 system is being developed within a high-performa...

  9. Integrated engineering modeling for air breathing rockets

    NASA Astrophysics Data System (ADS)

    Chitilappilly, Lazar T.; Subramanyam, J. D. A.

    An innovative aerodynamic-propulsion-flight integrated modeling is carried out for airbreathing rockets, the propulsion of which has primary dependence on flight conditions. The integrated modeling is highly beneficial for design and analysis of accelerating air breathing rockets characterized by continuously varying flight conditions. The details of the modeling is described; the force accounting, trajectory analysis, solving the flow in the sub-systems (air intake, primary rocket, secondary combustion chamber and secondary nozzle), matching the subsystem flow fields and determining the mode of operation. Operational features are listed of the computer software developed, air breathing integrated design and analysis engineering software. It gives all the propulsion and flight parameters from take-off of the rocket to end of flight and has been instrumental in the design of the research air breathing rocket ABR-200(I). The hundreds of flight performance analyses required for design is possible by the engineering approach adopted for solving the propulsor flow field. The software results are compared with ejector mode and connected pipe mode static tests. The overall validation of the software is achieved by flight tests; the performance predictions have matched exactly with that measured during thee first and second flights of the ABR-200(I).

  10. 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.

  11. Integrated modeling and characterization of local crack chemistry

    SciTech Connect

    Savchik, J.A.; Burke, M.S.

    1995-12-31

    The MULTEQ computer program has become an industry wide tool which can be used to calculate the chemical composition in a flow occluded region as the solution within concentrates due to a local boiling process. These results can be used to assess corrosion concerns in plant equipment such as steam generators. Corrosion modeling attempts to quantify corrosion assessments by accounting for the mass transport processes involved in the corrosion mechanism. MULTEQ has played an ever increasing role in defining the local chemistry for such corrosion models. This paper will outline how the integration of corrosion modeling with the analysis of corrosion films and deposits can lead to the development of a useful modeling tool, wherein MULTEQ is interactively linked to a diffusion and migration transport process. This would provide a capability to make detailed inferences of the local crack chemistry based on the analyses of the local corrosion films and deposits inside a crack and thus provide guidance for chemical fixes to avoid cracking. This methodology is demonstrated for a simple example of a cracked tube. This application points out the utility of coupling MULTEQ with a mass transport process and the feasibility of an option in a future version of MULTEQ that would permit relating film and deposit analyses to the local chemical environment. This would increase the amount of information obtained from removed tube analyses and laboratory testing that can contribute to an overall program for mitigating tubing and crevice corrosion.

  12. 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...

  13. 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.

  14. 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.

  15. 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.

  16. Ion-chemistry model of 67P/Churyomov-Gerasimenko

    NASA Astrophysics Data System (ADS)

    Vigren, E.; Galand, M.

    2013-09-01

    Rosetta will uniquely follow comet 67P/Churyumov - Gerasimenko (hereafter referred as 67P/CG) as it approaches the Sun and starts to develop its coma. When it reaches perihelion at ~1.3 AU in August 2015, the comet is expected to have an outgassing rate of ~5x10 27 molecules s-1 and to possess a well - developed ionosphere, which will be probed in situ by a full suite of instruments (e.g., plasma, dust,neutrals) on the Rosetta orbiter down to cometocentric distances of 5-20 km. Here we present an ion - chemistry model, the results of which will serve for comparison with the future Rosetta measurements of electron and ion number densities within the diamagnetic cavity of the comet. We combine detailed solar energy deposition calculations with a gas -phase only ion-chemistry model including transport (the role of dust grains for the thermal electron balance and ion chemistry will be assessed at a later stage). At perihelion the electron number density is predicted to peak about 1km above the surface at a value of ~105cm-3. The ionpopulation there, and up to cometocentric distances of tens of km, may very well be largely dominated by ions such as NH4+or CH3OH2+, should NH3 and/or CH3 OH prevail at volume mixing ratios only exceeding 0.5% or so. Note that NH3 and CH3OH, previously observed in cometary comae, are molecules with higher proton affinity than H2O. While future observations may be used to update most of the input parameters of our model, we highlight also the need for new laboratory measurements of chemical reactions. Of particular importance is the assessment of rate coefficients at very low temperatures of some key ion-neutral reactions, addressed in this study. .

  17. Changes in Foliar Chemistry Along a Midwestern Air Pollution Gradient: 1988- 2005

    NASA Astrophysics Data System (ADS)

    Talhelm, A. F.; Burton, A. J.; Pregitzer, K. S.

    2008-12-01

    Sugar maple (Acer saccharum) leaf litter has been collected annually for the past two decades from four sites in Michigan along a regional gradient in air pollution. During this time, wet acid deposition at monitoring stations near these sites declined 20-30 % while wet deposition of nitrogen remained virtually unchanged. Given these dynamics, we examined the foliar chemistry of this leaf litter to determine (a) if concentrations of the biologically important elements Ca and Al had responded to the reduction in acid deposition and (b) if foliar N concentrations and δ15N values reflected a trend toward increased N availability resulting from the persistence of high rates of N deposition. During the study period of 1988-2005, the foliar [Ca] declined significantly at three of the four sites and the foliar [Al] declined significantly at all four sites. Together, these changes suggest that amount of these elements removed from exchange sites and put into soil solution has decreased with the decline in acid deposition. Furthermore, the ratio of Ca:Al significantly increased at each site. Changes in the Ca:Al are of particular importance because low Ca to Al ratios in foliar tissue have been strongly implicated in declines in plant growth resulting from acid deposition. The increase in the foliar Ca:Al suggests that rather than causing a lasting depletion of base cations, previous highs in acid deposition had a transient effect from which hardwood forests in this region have largely recovered. In contrast, there were no significant trends in the [N] at any of the four sites and only one site in the middle of the pollution gradient showed a significant trend in δ15N that implies increased N availability. These results suggest that current levels of N deposition are not causing widespread increases in the amount of N available to plants in these ecosystems and do not appear to be quickly pushing the systems toward N saturation.

  18. Chemistry Climate Model Simulations of Polar Stratospheric Ozone

    NASA Astrophysics Data System (ADS)

    Brakebusch, Matthias

    Stratospheric ozone (O3) plays a crucial role in protecting organisms on Earth from lethal shortwave solar radiation. Because it is radiatively active, O3 also determines the temperature structure of the stratosphere, so its distribution affects the circulation. For these reasons, understanding polar stratospheric O3 has been a high priority of the scientific community for decades. Of primary interest in recent years is explaining and predicting variations in O3 in a changing climate. Stratospheric O3 distributions are affected by both chemistry and transport, which in turn are controlled by temperature, circulation, and dynamics. Hence, investigations of polar stratospheric O3 require the separation of these intertwined processes, and an understanding of the relevant feedbacks. Investigations of these processes require global observations as well as coupled chemistry climate model simulations. This thesis focuses on chemical O 3 loss due to halogen and odd nitrogen (NOX) catalytic cycles, and utilizes satellite measurements from several instruments and the Specified Dynamics Whole Atmosphere Community Climate Model (SD-WACCM). The science questions are: (1) Is SD-WACCM a tool sophisticated enough for quantitative O3 evolution investigations? (2) How much O 3 loss can be accurately attributed to the stratospheric O3 loss processes induced by halogens, energetic particle precipitation, and NOX individually? (3) Why is the observed O 3 in the Arctic 2010/2011 winter exceptionally low, despite high dynamical variability, which is usually associated with less O3 loss? The questions are addressed by: (1) iteratively evaluating and improving SD-WACCM simulations of the Arctic 2004/2005 winter through comparisons with satellite observations; (2) comparing multiple experimental SD-WACCM simulations of the Antarctic 2005 winter omitting individual O3 loss processes to a reference simulation; (3) testing a hypothesis by means of a comprehensive model simulation of the Arctic

  19. 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.

  20. RESIDENTIAL AIR EXCHANGE RATES FOR USE IN INDOOR AIR AND EXPOSURE MODELING STUDIES

    EPA Science Inventory

    Data on air exchange rates are important inputs to indoor air quality models. ndoor air models, in turn, are incorporated into the structure of total human exposure models. ragmentary data on residential ventilation rates are available in various governmental reports, journal art...

  1. 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.

  2. [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.

  3. Assessing the role of VSLS halocarbons in chemistry-climate interactions - a study using the UMUKCA-CheST model

    NASA Astrophysics Data System (ADS)

    Yang, X.; Abraham, L.; Archibald, A. T.; Braesicke, P.; Keeble, J.; Telford, P.; Warwick, N.; Pyle, J. A.

    2012-12-01

    We investigate the contributions of bromocarbons to the stratospheric bromine budget and their effect on ozone. We use the whole atmosphere (troposphere +stratosphere) chemistry-climate model UMUKCA-CheST with an improved halogen scheme and improved emission estimates of very short-lived substances (VSLS). Based on a pair of 20-year long integrations, we find that VSLS contribute ~5pptv of inorganic Br to the stratosphere, mainly from CHBr3 and CH2Br2. The ozone response to the increase of Br is complex due to climate-chemistry feedbacks. Significant ozone loss (up to 20%) in the lowermost stratosphere of the SH is modelled, which is likely due to the acceleration of heterogeneous reactions on polar stratospheric clouds (PSCs). This significant ozone reduction is also associating with air temperature drops (~2 degrees Celsius) and a reduction in age of air (~1 month). Compared to a model run without the VSLS emissions, the atmospheric column ozone is reduced by several Dobson Units (DUs) in low latitudes and up to tens DUs in mid-to-high latitudes. The ozone response to the VSLS changes can be attributed to the combined effect of chemistry and dynamics; the ozone change affects the radiative heating and alters the Brewer-Dobson circulation, which in turn affects chemistry and eventually results in a 'new' equilibrium of the climate system.

  4. 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

  5. INDOOR AIR QUALITY MODELING (INDOOR ENVIRONMENT MANAGEMENT BRANCH, AIR POLLUTION PREVENTION AND CONTROL DIVISION, NRMRL)

    EPA Science Inventory

    The Indoor Environment Management Branch of NRMRL's Air Pollution Prevention and Control Division in Research Triangle Park, NC, has developed an indoor air quality (IAQ) model for analyzing the impact of sources, sinks, ventilation, and air cleaners on indoor air quality. Early ...

  6. 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

  7. 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

  8. 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.

  9. 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

  10. 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

  11. 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.

  12. Equilibrium Chemistry Calculations for Model Hot-Jupiter Atmospheres

    NASA Astrophysics Data System (ADS)

    Blumenthal, Sarah; Harrington, Joseph; Bowman, M. Oliver; Blecic, Jasmina

    2014-11-01

    Every planet in our solar system has different elemental abundances from our sun's. It is thus necessary to explore a variety of elemental abundances when investigating exoplanet atmospheres. Composition is key to unraveling a planet's formation history and determines the radiative behavior of an atmosphere, including its spectrum (Moses et al. 2013). We consider here two commonly discussed situations: [C]/[O] > 1 and 10x and 100x heavy-element enrichment. For planets above 1200 K, equilibrium chemistry is a valid starting point in atmospheric analysis. For HD 209458b, this assumption was verified by comparing the results of a robust kinetics code (non-ideal behavior) to the results of an equilibrium chemistry code (ideal behavior). Both codes output similar results for the dayside of the planet (Agundez et al. 2012). Using NASA's open-source Chemical Equilibrium Abundances code (McBride and Gordon 1996), we calculate the molecular abundances of species of interest across the dayside of model planets with a range of: elemental abundance profiles, degree of redistribution, relevant substellar temperatures, and pressures. We then explore the compositional gradient of each model planet atmosphere layer using synthetic abundance images of target spectroscopic species (water, methane, carbon monoxide). This work was supported by the NASA Planetary Atmospheres grant NNX12AI69G and NASA Astrophysics Data Analysis Program NNX13AF38G.

  13. 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…

  14. 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…

  15. 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.

  16. VALMET-A valley air pollution model

    SciTech Connect

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

    1983-09-01

    Following a thorough analysis of meteorological data obtained from deep valleys of western Colorado, a modular air-pollution model has been developed to simulate the transport and diffusion of pollutants released from an elevated point source in a well-defined mountain valley during the nighttime and morning transition periods. This initial version of the model, named VALMET, operates on a valley cross section at an arbitrary distance down-valley from a continuous point source. The model has been constructed to include parameterizations of the major physical processes that act to disperse pollution during these time periods. The model has not been fully evaluated. Further testing, evaluations, and development of the model are needed. Priorities for further development and testing are provided.

  17. Phenomenological model of nuclear primary air showers

    NASA Technical Reports Server (NTRS)

    Tompkins, D. R., Jr.; Saterlie, S. F.

    1976-01-01

    The development of proton primary air showers is described in terms of a model based on a hadron core plus an electromagnetic cascade. The muon component is neglected. The model uses three parameters: a rate at which hadron core energy is converted into electromagnetic cascade energy and a two-parameter sea-level shower-age function. By assuming an interaction length for the primary nucleus, the model is extended to nuclear primaries. Both models are applied over the energy range from 10 to the 13th power to 10 to the 21st power eV. Both models describe the size and age structure (neglecting muons) from a depth of 342 to 2052 g/sq cm.

  18. 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)

  19. 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.

  20. 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...

  1. 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

  2. An automobile air conditioner design model

    SciTech Connect

    Kyle, D M; Mei, V C; Chen, F C

    1992-12-01

    A computer program has been developed to predict the steady-state performance of vapor compression automobile air conditioners and heat pumps. The code is based on the residential heat pump model developed at the Oak Ridge National Laboratory (ORNL). Most calculations are based on fundamental physical principles, in conjunction with generalized correlations available in the research literature. Automobile air conditioning components that can be specified as input to the program include open and hermetic compressors; finned tube condensers; finned tube and plate-fin style evaporators; thermostatic expansion valves (TXV), capillary tube, and short tube expansion devices; refrigerant mass; and evaporator pressure regulator and all interconnecting tubing. Pressure drop, heat transfer rates, and latent capacity ratio for the new plate-fin evaporator submodel are shown to agree well with laboratory data. The program can be used with a variety of refrigerants, including R-134a.

  3. 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.

  4. Computation of NOx emission of a methane - air diffusion flame in a two-dimensional laminar jet with detailed chemistry

    NASA Astrophysics Data System (ADS)

    Ju, Yiguang; Niioka, Takashi

    1997-09-01

    NOx formation from a methane - air diffusion flame in a two-dimensional jet involving highly preheated air, which has recently become an important topic in industrial furnaces, is investigated numerically using a full chemistry approach including C2, prompt and thermal mechanisms. Effects of increased air temperature on NOx formation are examined. Numerical results show that both NO formation mechanisms increase dramatically with increasing air temperature. A C-shaped production zone of NOx, corresponding to the fuel-lean and fuel-rich regions of triple flame, is identified. It is shown that NO formation with high air temperature can be suppressed efficiently by decreasing the oxygen concentration in the airstream. Production rate analyses of elementary reactions are made. Formation paths of NOx at low and high temperatures are obtained and compared. The results show that the NOx formation path depends strongly on the air temperature. In addition to the thermal route and the HCN⇒NO route, the HCN⇒CN and NO⇒CN recycling routes are greatly enhanced at high air temperature. The results show that the prompt mechanism and the thermal mechanism are strongly coupled at high air temperature. Calculations of prompt NO and thermal NO in a two-dimensional jet and in the counterflow configuration reveal that the conventional method cannot give a correct prediction of prompt NO and thermal NO, particularly at high air temperature. A method using the concept of fixed nitrogen is presented. Numerical results indicate that the formation process of prompt NO and thermal NO can be evaluated properly by the present method.

  5. 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.

  6. 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

  7. Experiences in evaluating regional air quality models

    NASA Astrophysics Data System (ADS)

    Liu, Mei-Kao; Greenfield, Stanley M.

    Any area of the world concerned with the health and welfare of its people and the viability of its ecological system must eventually address the question of the control of air pollution. This is true in developed countries as well as countries that are undergoing a considerable degree of industrialization. The control or limitation of the emissions of a pollutant can be very costly. To avoid ineffective or unnecessary control, the nature of the problem must be fully understood and the relationship between source emissions and ambient concentrations must be established. Mathematical models, while admittedly containing large uncertainties, can be used to examine alternatives of emission restrictions for achieving safe ambient concentrations. The focus of this paper is to summarize our experiences with modeling regional air quality in the United States and Western Europe. The following modeling experiences have been used: future SO 2 and sulfate distributions and projected acidic deposition as related to coal development in the northern Great Plains in the U.S.; analysis of regional ozone and sulfate episodes in the northeastern U.S.; analysis of the regional ozone problem in western Europe in support of alternative emission control strategies; analysis of distributions of toxic chemicals in the Southeast Ohio River Valley in support of the design of a monitoring network human exposure. Collectively, these prior modeling analyses can be invaluable in examining a similar problem in other parts of the world as well, such as the Pacific rim in Asia.

  8. Downscaling modelling system for multi-scale air quality forecasting

    NASA Astrophysics Data System (ADS)

    Nuterman, R.; Baklanov, A.; Mahura, A.; Amstrup, B.; Weismann, J.

    2010-09-01

    Urban modelling for real meteorological situations, in general, considers only a small part of the urban area in a micro-meteorological model, and urban heterogeneities outside a modelling domain affect micro-scale processes. Therefore, it is important to build a chain of models of different scales with nesting of higher resolution models into larger scale lower resolution models. Usually, the up-scaled city- or meso-scale models consider parameterisations of urban effects or statistical descriptions of the urban morphology, whereas the micro-scale (street canyon) models are obstacle-resolved and they consider a detailed geometry of the buildings and the urban canopy. The developed system consists of the meso-, urban- and street-scale models. First, it is the Numerical Weather Prediction (HIgh Resolution Limited Area Model) model combined with Atmospheric Chemistry Transport (the Comprehensive Air quality Model with extensions) model. Several levels of urban parameterisation are considered. They are chosen depending on selected scales and resolutions. For regional scale, the urban parameterisation is based on the roughness and flux corrections approach; for urban scale - building effects parameterisation. Modern methods of computational fluid dynamics allow solving environmental problems connected with atmospheric transport of pollutants within urban canopy in a presence of penetrable (vegetation) and impenetrable (buildings) obstacles. For local- and micro-scales nesting the Micro-scale Model for Urban Environment is applied. This is a comprehensive obstacle-resolved urban wind-flow and dispersion model based on the Reynolds averaged Navier-Stokes approach and several turbulent closures, i.e. k -ɛ linear eddy-viscosity model, k - ɛ non-linear eddy-viscosity model and Reynolds stress model. Boundary and initial conditions for the micro-scale model are used from the up-scaled models with corresponding interpolation conserving the mass. For the boundaries a

  9. Air quality modeling`s brave new world

    SciTech Connect

    Appleton, E.L.

    1996-05-01

    Since 1992, EPA has been creating a new generation of software - Models-3 - that is widely regarded as the next-generation air quality modeling system. The system has a modular framework that allows users to integrate a broad variety of air quality models. In the future, users will also be able to plug in economic decision support tools. A prototype version of Models-3 already exists in the Atmospheric Modeling Division of EPA`s National Exposure Research Laboratory in Research Triangle Park. EDSS was developed as a raid prototype of Models-3 under a three-year, $7.8 million cooperative agreement with EPA. An operational version of Models-3 may be in the hands of scientists and state air quality regulators by late 1997. Developers hope the new, more user-friendly system will make it easier to run models and present information to policy makers in graphical ways that are easy to understand. In addition, Models-3 will ultimately become a so-called `comprehensive modeling system` that enables users to simulate pollutants in other media, such as water. EPA also plans to include models that simulate health effects and other pollution consequences. 6 refs.

  10. A review of the sources of uncertainties in atmospheric mercury modeling II. Mercury surface and heterogeneous chemistry - A missing link

    NASA Astrophysics Data System (ADS)

    Subir, Mahamud; Ariya, Parisa A.; Dastoor, Ashu P.

    2012-01-01

    Despite direct and indirect evidence suggesting that heterogeneous surfaces potentially play a key role in mercury chemistry, there is little known about mercury reactions and equilibrium processes that take place at atmospherically relevant surfaces. The lack of knowledge of mercury surface chemistry is a major gap for adequate modeling of mercury cycling. In part I of this review, we assessed the sources of uncertainty associated with existing kinetic parameters. In this part, we present evidence that supports surface-mercury interactions in the ecosystem elucidating the importance of heterogeneous and interfacial chemistry from a fundamental viewpoint. Consequently, we draw attention to the chemical processes that are missing and/or are inadequately incorporated in the atmospheric mercury models and highlight some of the recent advances in this field. We reveal that adsorption equilibrium of mercury species, most of which are not well characterized, to natural surfaces such as atmospheric particles and air/water interface are not known. Gas-liquid partitioning of mercury and its compounds are not adequately implemented. Equilibrium constants for aqueous phase complex formation with dissolved organic matters and formation of possible solid mercury clusters and nanoparticles are not considered in the global models. Potential heterogeneous mercury reduction reactions that can be important in mercury cycling require further evaluation which includes characterizing the influence of surfaces on mercury chemistry. The implementation of chemical processes for which information is available but not currently included in the models bears the potential of greatly reducing the uncertainties that are currently present in the models.

  11. Fine-resolution model simulations of California air quality

    NASA Astrophysics Data System (ADS)

    Kim, S.; Trainer, M.; Angevine, W. M.; Lee, S.; Alvarez, R. J., II; Baidar, S.; Frost, G. J.; Hardesty, R.; Langford, A. O.; McKeen, S. A.; Oetjen, H.; Pollack, I. B.; Ryerson, T. B.; Senff, C. J.; Sinreich, R.; Volkamer, R.

    2010-12-01

    The purpose of our study is to improve the understanding of tropospheric ozone, its precursors, and their temporal changes over California. We simulate California air quality using the Weather Research and Forecasting - Chemistry (WRF-Chem) model with input from the US EPA's 2005 National Emission Inventory (NEI05) for July 2009 and spring-summer 2010. The model’s nested domain includes all of California at 4 x 4 km2 horizontal resolution. These simulation periods were chosen because of the availability of measurements from the pre-CalNex and CalNex field campaigns. The WRF-Chem simulations are evaluated with observations of ozone curtains by the TOPAZ lidar and in-situ measurements of numerous trace species collected on NOAA aircraft during these deployments. The WRF-Chem meteorological predictions are also compared with surface stations and wind profiler data. These model-measurement comparisons allow us to test the sensitivity of WRF-Chem to initial and boundary conditions, land-surface models, grid configurations, and emission inventory. Using the model evaluated with these observations, we investigate the importance of transport mechanisms and emission changes on tropospheric ozone levels above California.

  12. 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 ...

  13. 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...

  14. 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

  15. 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

  16. Urban air quality simulation with community multi-scale air quality (CMAQ) modeling system

    SciTech Connect

    Byun, D.; Young, J.; Gipson, G.; Schere, K.; Godowitch, J.

    1998-11-01

    In an effort to provide a state-of-the-science air quality modeling capability, US EPA has developed a new comprehensive and flexible Models-3 Community Multi-scale Air Quality (CMAQ) modeling system. The authors demonstrate CMAQ simulations for a high ozone episode in the northeastern US during 12-15 July 1995 and discuss meteorological issues important for modeling of urban air quality.

  17. 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.

  18. Thermodynamic models of the chemistry of lunar volcanic gases

    NASA Technical Reports Server (NTRS)

    Fegley, Bruce, Jr.

    1991-01-01

    Thermodynamic models and mass-balance arguments are used to constrain the chemistry of lunar volcanic gases. The results predict that lunar gases were dominated by reduced C and S gases such as CO, COS, CS2, S2. The more oxidized gases CO2 and SO2 were also important, but only in limited temperature ranges. Gases such as Cl2, CCl4, and CF4 were more abundant than HF and HCl, which were the two major H compounds in the lunar gases. Chlorides and fluorides were important species for transporting many volatile and ore-forming metals, and the implications for fractionating and concentrating metals into lunar ore-deposits merit further study.

  19. 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.

  20. 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.

  1. 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.

  2. 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.

  3. 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.

  4. 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.

  5. 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

  6. 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.

  7. 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.

  8. 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

  9. 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

  10. 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.

  11. 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

  12. Comparisons of Atmospheric Chemistry Models and Observational Data in Google Earth

    NASA Astrophysics Data System (ADS)

    Burek, M.; Nackowicz, M.

    2007-12-01

    We have developed a set of tools to enable Google Earth to support the scientific analysis of a chemistry and air quality field campaign in Mexico during spring of 2006. Using a variety of information types (gridded three- dimensional model results, surface observations and aircraft-based observations) we are able to provide the scientists with additional information on the overall structure of the chemical conditions at the time and location of the observations. Because the visualization is performed using Goggle Earth, the KML files produced can easily be distributed to the community. It is our goal that the tools we are building will enable the overall community (research and education) to access and visualize significant portions of the information available at the NCAR Community Data Portal.

  13. Air modeling of industrial area in India

    SciTech Connect

    Kumar, A.

    1996-12-31

    With privatization of power sector to fulfill power demand in India, fossil based power projects are proposed at different locations by Indian and foreign companies. As power industry occupies key role in the economic liberalization, the siting and technology for power plant are relevant in the Indian context, and modeling exercise is wanted for the design of stacks and pollution control measures. A case history is included to demonstrate the use of air quality modeling in prediction, and to delineate mitigation measures. Study has been conducted with Gaussian dispersion model to assess the incremental 24 hour maximum Ground Level Concentrations (GLCs) of SO{sub 2}, NO{sub x}, SPM due to proposed power plant. Stack and emission data, wind velocity, wind direction, temperature, mixing height, and stability classes are used as input parameters to the dispersion model. Maximum 24 hour GLCs of SO{sub 2}, NO{sub x}, and SPM are 30, 53, 2.5 {mu}g/m at 2 km east as down wind direction is from west (35%), south-southwest (25%), and west-northwest (15%). Northeast is the most affected quadrant during summer. Plume loopings are assessed from southeast to northeast directions, with maximum concentration in the east with respect to the site. First plume loop is assessed at 2 km distance, and subsequent loops are assessed with less pollutants concentration under atmospheric stability classes (B-E). High concentration of NO{sub x} has been assessed, which may cause hazardous effect like dense fog, particulate droplets, whereas SO{sub 2} concentration may cause acid raining, acid deposition to the surrounding. Proper air pollution control measures are required to minimize NO{sub x} levels.

  14. An evaluation of the performance of chemistry transport models - Part 2: Detailed comparison with two selected campaigns

    NASA Astrophysics Data System (ADS)

    Brunner, D.; Staehelin, J.; Rogers, H. L.; Khler, M. O.; Pyle, J. A.; Hauglustaine, D. A.; Jourdain, L.; Berntsen, T. K.; Gauss, M.; Isaksen, I. S. A.; Meijer, E.; van Velthoven, P.; Pitari, G.; Mancini, E.; Grewe, V.; Sausen, R.

    2005-01-01

    This is the second part of a rigorous model evaluation study involving five global Chemistry-Transport and two Chemistry-Climate Models operated by different groups in Europe. Simulated trace gas fields were interpolated to the exact times and positions of the observations to account for the actual weather conditions and hence for the specific histories of the sampled air masses. In this part of the study we focus on a detailed comparison with two selected campaigns, PEM-Tropics A and SONEX, contrasting the clean environment of the tropical Pacific with the more polluted North Atlantic region. The study highlights the different strengths and weaknesses of the models in accurately simulating key processes in the UT/LS region including stratosphere-troposphere-exchange, rapid convective transport, lightning emissions, radical chemistry and ozone production. Model simulated Radon, which was used as an idealized tracer for continental influence, was occasionally much better correlated with measured CO than simulated CO pointing towards deficiencies in the used biomass burning emission fields. The abundance and variability of HOx radicals is in general well represented in the models as inferred directly from the comparison with measured OH and HO2 and indirectly from the comparison with hydrogen peroxide concentrations. Components of the NOy family such as PAN, HNO3 and NO were found to compare less favorably. Interestingly, models showing good agreement with observations in the case of PEM-Tropics A often failed in the case of SONEX and vice versa. A better description of NOx and NOy emissions, chemistry and sinks is thought to be key to future model improvements with respect to the representation of chemistry in the UT/LS region.

  15. An evaluation of the performance of chemistry transport models, Part 2: detailed comparison with two selected campaigns

    NASA Astrophysics Data System (ADS)

    Brunner, D.; Staehelin, J.; Rogers, H. L.; Köhler, M. O.; Pyle, J. A.; Hauglustaine, D. A.; Jourdain, L.; Berntsen, T. K.; Gauss, M.; Isaksen, I. S. A.; Meijer, E.;  van Velthoven, P.;  Pitari, G.;  Mancini, E.;  Grewe, V.;  Sausen, R.

    2004-11-01

    This is the second part of a rigorous model evaluation study involving five global Chemistry-Transport and two Chemistry-Climate Models operated by different groups in Europe. Simulated trace gas fields were interpolated to the exact times and positions of the observations to account for the actual weather conditions and hence for the specific histories of the sampled air masses. In this part of the study we focus on a detailed comparison with two selected campaigns, PEM-Tropics A and SONEX, contrasting the clean environment of the tropical Pacific with the more polluted North Atlantic region. The study highlights the different strengths and weaknesses of the models in accurately simulating key processes in the UT/LS region including stratosphere-troposphere-exchange, rapid convective transport, lightning emissions, radical chemistry and ozone production. Model simulated Radon, which was used as an idealized tracer for continental influence, was occasionally much better correlated with measured CO than simulated CO pointing towards deficiencies in the used biomass burning emission fields. The abundance and variability of HOx radicals is in general well represented in the models as inferred directly from the comparison with measured OH and HO2 and indirectly from the comparison with hydrogen peroxide concentrations. Components of the NOy family such as PAN, HNO3 and NO were found to compare less favorably. Interestingly, models showing good agreement with observations in the case of PEM-Tropics A often failed in the case of SONEX and vice versa. A better description of NOx and NOy emissions, chemistry and sinks is thought to be key to future model improvements with respect to the representation of chemistry in the UT/LS region.

  16. 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...

  17. INTEGRATED AIR POLLUTION CONTROL SYSTEM (IAPCS) COST MODEL (AIR POLLUTION TECHNOLOGY BRANCH, AIR POLLUTION PREVENTION AND CONTROL DIVISION, NRMRL)

    EPA Science Inventory

    The Air Pollution Technology Branch's (APPCD, NRMRL) Integrated Air Pollution Control System Cost Model is a compiled model written in FORTRAN and C language that is designed to be used on an IBM or compatible PC with 640K or lower RAM and at least 1.5 Mb of hard drive space. It ...

  18. 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.

  19. Development of an aerosol-chemistry transport model coupled to non-hydrostatic icosahedral atmospheric model (NICAM) through applying a stretched grid system to regional simulations around Japan

    NASA Astrophysics Data System (ADS)

    Goto, D.; Nakajima, T.; Masaki, S.

    2014-12-01

    Air pollution has a great impact on both climate change and human health. One effective way to tackle with these issues is a use of atmospheric aerosol-chemistry models with high-resolution in a global scale. For this purpose, we have developed an aerosol-chemistry model based on a global cloud-resolving model (GCRM), Nonhydrostatic Icosahedral Atmospheric Model (NICAM; Tomita and Satoh, Fluid. Dyn. Res. 2004; Satoh et al., J. Comput. Phys. 2008, PEPS, 2014) under MEXT/RECCA/SALSA project. In the present study, we have simulated aerosols and tropospheric ozone over Japan by our aerosol-chemistry model "NICAM-Chem" with a stretched-grid system of approximately 10 km resolution, for saving the computer resources. The aerosol and chemistry modules are based on Spectral Radiation-Transport Model for Aerosol Species (SPRINTARS; Takemura et al., J. Geophys. Res., 2005) and Chemical AGCM for Study of Atmospheric Environment and Radiative Forcing (CHASER; Sudo et al., J. Geophys. Res., 2002). We found that our model can generally reproduce both aerosols and ozone, in terms of temporal variations (daily variations of aerosols and diurnal variations of ozone). Under MEXT/RECCA/SALSA project, we also have used these results obtained by NICAM-Chem for the assessment of their impact on human health.

  20. 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.

  1. The Australian methane budget: Interpreting surface and train-borne measurements using a chemistry transport model

    NASA Astrophysics Data System (ADS)

    Fraser, Annemarie; Chan Miller, Christopher; Palmer, Paul I.; Deutscher, Nicholas M.; Jones, Nicholas B.; Griffith, David W. T.

    2011-10-01

    We investigate the Australian methane budget from 2005-2008 using the GEOS-Chem 3D chemistry transport model, focusing on the relative contribution of emissions from different sectors and the influence of long-range transport. To evaluate the model, we use in situ surface measurements of methane, methane dry air column average (XCH4) from ground-based Fourier transform spectrometers (FTSs), and train-borne surface concentration measurements from an in situ FTS along the north-south continental transect. We use gravity anomaly data from Gravity Recovery and Climate Experiment to describe the spatial and temporal distribution of wetland emissions and scale it to a prior emission estimate, which better describes observed atmospheric methane variability at tropical latitudes. The clean air sites of Cape Ferguson and Cape Grim are the least affected by local emissions, while Wollongong, located in the populated southeast with regional coal mining, samples the most locally polluted air masses (2.5% of the total air mass versus <1% at other sites). Averaged annually, the largest single source above background of methane at Darwin is long-range transport, mainly from Southeast Asia, accounting for ˜25% of the change in surface concentration above background. At Cape Ferguson and Cape Grim, emissions from ruminant animals are the largest source of methane above background, at approximately 20% and 30%, respectively, of the surface concentration. At Wollongong, emissions from coal mining are the largest source above background representing 60% of the surface concentration. The train data provide an effective way of observing transitions between urban, desert, and tropical landscapes.

  2. Air quality modeling for the urban Jackson, Mississippi Region using a high resolution WRF/Chem model.

    PubMed

    Yerramilli, Anjaneyulu; Dodla, Venkata B; Desamsetti, Srinivas; Challa, Srinivas V; Young, John H; Patrick, Chuck; Baham, Julius M; Hughes, Robert L; Yerramilli, Sudha; Tuluri, Francis; Hardy, Mark G; Swanier, Shelton J

    2011-06-01

    In this study, an attempt was made to simulate the air quality with reference to ozone over the Jackson (Mississippi) region using an online WRF/Chem (Weather Research and Forecasting-Chemistry) model. The WRF/Chem model has the advantages of the integration of the meteorological and chemistry modules with the same computational grid and same physical parameterizations and includes the feedback between the atmospheric chemistry and physical processes. The model was designed to have three nested domains with the inner-most domain covering the study region with a resolution of 1 km. The model was integrated for 48 hours continuously starting from 0000 UTC of 6 June 2006 and the evolution of surface ozone and other precursor pollutants were analyzed. The model simulated atmospheric flow fields and distributions of NO2 and O3 were evaluated for each of the three different time periods. The GIS based spatial distribution maps for ozone, its precursors NO, NO2, CO and HONO and the back trajectories indicate that all the mobile sources in Jackson, Ridgeland and Madison contributing significantly for their formation. The present study demonstrates the applicability of WRF/Chem model to generate quantitative information at high spatial and temporal resolution for the development of decision support systems for air quality regulatory agencies and health administrators. PMID:21776240

  3. Air Quality Modeling for the Urban Jackson, Mississippi Region Using a High Resolution WRF/Chem Model

    PubMed Central

    Yerramilli, Anjaneyulu; Dodla, Venkata B.; Desamsetti, Srinivas; Challa, Srinivas V.; Young, John H.; Patrick, Chuck; Baham, Julius M.; Hughes, Robert L.; Yerramilli, Sudha; Tuluri, Francis; Hardy, Mark G.; Swanier, Shelton J.

    2011-01-01

    In this study, an attempt was made to simulate the air quality with reference to ozone over the Jackson (Mississippi) region using an online WRF/Chem (Weather Research and Forecasting–Chemistry) model. The WRF/Chem model has the advantages of the integration of the meteorological and chemistry modules with the same computational grid and same physical parameterizations and includes the feedback between the atmospheric chemistry and physical processes. The model was designed to have three nested domains with the inner-most domain covering the study region with a resolution of 1 km. The model was integrated for 48 hours continuously starting from 0000 UTC of 6 June 2006 and the evolution of surface ozone and other precursor pollutants were analyzed. The model simulated atmospheric flow fields and distributions of NO2 and O3 were evaluated for each of the three different time periods. The GIS based spatial distribution maps for ozone, its precursors NO, NO2, CO and HONO and the back trajectories indicate that all the mobile sources in Jackson, Ridgeland and Madison contributing significantly for their formation. The present study demonstrates the applicability of WRF/Chem model to generate quantitative information at high spatial and temporal resolution for the development of decision support systems for air quality regulatory agencies and health administrators. PMID:21776240

  4. 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...

  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. 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).

  7. 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).

  8. 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...

  9. 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

  10. 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

  11. Air quality modelling using the Met Office Unified Model (AQUM OS24-26): model description and initial evaluation

    NASA Astrophysics Data System (ADS)

    Savage, N. H.; Agnew, P.; Davis, L. S.; Ordóñez, C.; Thorpe, R.; Johnson, C. E.; O'Connor, F. M.; Dalvi, M.

    2013-03-01

    The on-line air quality model AQUM (Air Quality in the Unified Model) is a limited-area forecast configuration of the Met Office Unified Model which uses the UKCA (UK Chemistry and Aerosols) sub-model. AQUM has been developed with two aims: as an operational system to deliver regional air quality forecasts and as a modelling system to conduct air quality studies to inform policy decisions on emissions controls. This paper presents a description of the model and the methods used to evaluate the performance of the forecast system against the automated UK surface network of air quality monitors. Results are presented of evaluation studies conducted for a year-long period of operational forecast trials and several past cases of poor air quality episodes. The results demonstrate that AQUM tends to over-predict ozone (~8 μg m-3 mean bias for the year-long forecast), but has a good level of responsiveness to elevated ozone episode conditions - a characteristic which is essential for forecasting poor air quality episodes. AQUM is shown to have a negative bias for PM10, while for PM2.5 the negative bias is much smaller in magnitude. An analysis of speciated PM2.5 data during an episode of elevated particulate matter (PM) suggests that the PM bias occurs mainly in the coarse component. The sensitivity of model predictions to lateral boundary conditions (LBCs) has been assessed by using LBCs from two different global reanalyses and by comparing the standard, single-nested configuration with a configuration having an intermediate European nest. We conclude that, even with a much larger regional domain, the LBCs remain an important source of model error for relatively long-lived pollutants such as ozone. To place the model performance in context we compare AQUM ozone forecasts with those of another forecasting system, the MACC (Monitoring Atmospheric Composition and Climate) ensemble, for a 5-month period. An analysis of the variation of model skill with forecast lead time is

  12. 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...

  13. 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

  14. NIRATAM-NATO infrared air target model

    NASA Astrophysics Data System (ADS)

    Noah, Meg A.; Kristl, Joseph; Schroeder, John W.; Sandford, B. P.

    1991-08-01

    NIRATAM (the NATO Infrared Air Target Model) was developed by the NATO AC 243, Panel IV, Research Study Group 6 (RSG-6). RSG-6 is composed of representatives from Denmark, France, Germany, Italy, the Netherlands, the United Kingdom, the United States of America, and Canada (as an observer). NIRATAM is based on theoretical studies, field measurements, and infrared data analysis performed over many years. The model encompasses all the major signature components required to simulate the infrared signature of an aircraft and the atmosphere. The vehicle fuselage, facet, model includes radiation due to aerodynamic heating, internal heat sources, reflected sky, earth, and solar radiation. Plume combustion gas emissions are calculated for H(subscript 2)O, CO(subscript 2), CO, and other gases as well as solid particles. Lowtran 7 is used for the atmospheric transmission and radiance. The software generates graphical outputs of the target wireframe, plume flowfield, atmospheric transmission, total signature, and plume signature. Imagery data can be used for system development and evaluation. NIRATAM can be used for many applications such as measurement planning, data analysis, systems design, and aircraft development. Ontar has agreed to assist the RSG-6 by being the NIRATAM distribution center in the United States for users approved by the national representatives. Arrangements have also been made to distribute a user-friendly NIRATAM interface. This paper describes the model, presents results, makes comparisons with measured field data, and describes the availability and procedure for obtaining the software.

  15. 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

  16. DESIGN REQUIREMENTS FOR MULTISCALE AIR QUALITY MODELS

    EPA Science Inventory

    Society (as mandated by the clean Air Act) requires that we protect our environment and minimize human exposure to harmful air pollutants with National Ambient Air Quality Standards (NAAQS). e al:o seek to minimize the economic costs of the necessary pollution control to meet the...

  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. 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.

  19. 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

  20. A new model for magnesium chemistry in the upper atmosphere.

    PubMed

    Plane, John M C; Whalley, Charlotte L

    2012-06-21

    This paper describes the kinetic study of a number of gas-phase reactions involving neutral Mg-containing species, which are important for the chemistry of meteor-ablated magnesium in the upper mesosphere/lower thermosphere region. The study is motivated by the very recent observation of the global atomic Mg layer around 90 km, using satellite-born UV-visible spectroscopy. In the laboratory, Mg atoms were produced thermally in the upstream section of a fast flow tube and then converted to the molecular species MgO, MgO(2), OMgO(2), and MgCO(3) by the addition of appropriate reagents. Atomic O was added further downstream, and Mg was detected at the downstream end of the flow tube by laser-induced fluorescence. The following rate coefficients were determined at 300 K: k(MgO + O → Mg + O(2)) = (6.2 ± 1.1) × 10(-10); k(MgO(2) + O → MgO + O(2)) = (8.4 ± 2.8) × 10(-11); k(MgCO(3) + O → MgO(2) + CO(2)) ≥ 4.9 × 10(-12); and k(MgO + CO → Mg + CO(2)) = (1.1 ± 0.3) × 10(-11) cm(3) molecule(-1) s(-1). Electronic structure calculations of the relevant potential energy surfaces combined with RRKM theory were performed to interpret the experimental results and also to explore the likely reaction pathways that convert MgCO(3) and OMgO(2) into long-lived reservoir species such as Mg(OH)(2). Although no reaction was observed in the laboratory between OMgO(2) and O, this is most likely due to the rapid recombination of O(2) with the product MgO(2) to form the relatively stable O(2)MgO(2). Indeed, one significant finding is the role of O(2) in the mesosphere, where it initiates holding cycles by recombining with radical species such as MgO(2) and MgOH. A new atmospheric model was then constructed which combines these results together with recent work on magnesium ion-molecule chemistry. The model is able to reproduce satisfactorily some of the key features of the Mg and Mg(+) layers, including the heights of the layers, the seasonal variations of their column

  1. 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

  2. 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.

  3. 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.

  4. 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.

  5. Evolution of Bromoform in a Global Chemistry and Transport Model

    NASA Technical Reports Server (NTRS)

    Douglass, Anne R.; Pierson, J. M.; Douglass, Anne R.; Einaudi, Franco (Technical Monitor)

    2000-01-01

    It is well known that many chlorine and bromine compounds that are inert in the troposphere are destroyed in the stratosphere and contribute to the stratospheric burden of reactive chlorine and bromine species. But the contribution from those chlorine and bromine compounds which are reactive in the troposphere is less certain because it is not known whether convection can transport these gases to the upper troposphere rapidly enough to overcome their short tropospheric lifetimes. We examine this issue using a three-dimensional chemistry and transport model to simulate the evolution of three gases which have surface sources, bromoform (CHBr3), methyl chloroform (CH3CCl3), and carbon dioxide (CO2). Our objective is to determine if CHBr3 might enhance the lower stratospheric burden of reactive bromine. The other two gases provide tests of the quality of the simulation. Both CHBr3 and CH3CCl3 are destroyed in the troposphere by reaction with hydroxyl (OH), whose latitudinal and monthly variation is provided by a two-dimensional model and upon which a diurnal variation is imposed. Comparison of the lifetime of CH3CCl3 computed from observations (5 years) with the lifetime computed from the simulation provides an integrated test of the model's transport and photochemistry. Observations also show that CO2 exhibits a strong seasonal cycle in the northern hemisphere troposphere that is not propagated directly across the tropopause into the lower stratosphere. Thus, maintenance of the observed troposphere-stratosphere distinctness of CO2 in the presence of convection is a critical benchmark for meeting our objective.

  6. 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.

  7. 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.

  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. 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)

  10. 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.

  11. 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...

  12. 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.

  13. 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 ...

  14. Using aircraft and satellite observations to improve regulatory air quality models

    NASA Astrophysics Data System (ADS)

    Canty, T. P.; Vinciguerra, T.; Anderson, D. C.; Carpenter, S. F.; Goldberg, D. L.; Hembeck, L.; Montgomery, L.; Liu, X.; Salawitch, R. J.; Dickerson, R. R.

    2014-12-01

    Federal and state agencies rely on EPA approved models to develop attainment strategies that will bring states into compliance with the National Ambient Air Quality Standards (NAAQS). We will describe modifications to the Community Multi-Scale Air Quality (CMAQ) model and Comprehensive Air Quality Model with Extensions (CAMx) frameworks motivated by analysis of NASA satellite and aircraft measurements. Observations of tropospheric column NO2 from OMI have already led to the identification of an important deficiency in the chemical mechanisms used by models; data collected during the DISCOVER-AQ field campaign has been instrumental in devising an improved representation of the chemistry of nitrogen species. Our recent work has focused on the use of: OMI observations of tropospheric O3 to assess and improve the representation of boundary conditions used by AQ models, OMI NO2 to derive a top down NOx emission inventory from commercial shipping vessels that affect air quality in the Eastern U.S., and OMI HCHO to assess the C5H8 emission inventories provided by bioegenic emissions models. We will describe how these OMI-driven model improvements are being incorporated into the State Implementation Plans (SIPs) being prepared for submission to EPA in summer 2015 and how future modeling efforts may be impacted by our findings.

  15. 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.

  16. 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…

  17. 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…

  18. 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...

  19. A modelling study of air pollution in Beirut city for the summer of 2011.

    NASA Astrophysics Data System (ADS)

    Waked, A.; Afif, C.; Seigneur, C.

    2012-04-01

    Beirut, the capital city of Lebanon which is located on the eastern shore of the Mediterranean basin experiences high pollution episodes. Annual average concentrations of coarse and fine particulate matter (PM) as well as nitrogen dioxide (NO2) often exceed the World Health Organisation (WHO) recommended values. Therefore, improving air quality in this region is essential. In this work, the Polyphemus/Polair3D modelling system was used to investigate air pollution episodes in Beirut during 2-17 July 2011 to develop better understanding of air pollution in the city and its suburbs. This work will help in developing optimal emission reduction strategies for decreasing air pollution levels. The modeling domain covered two nested grids of 1 and 5 km resolution, respectively. The emission inventory was developed in a previous step of this work with a resolution of 1 km for Beirut and 5 km for the rest of the country (Waked et al., Atmos.Environ, in press). The Weather and Research Forecast (WRF) model was used to generate the meteorological fields and the Model of Emissions of Gases and Aerosols from Nature (MEGAN) was used for biogenic emissions. The results of the study are compared to measurements from a field campaign conducted in the suburb of Beirut during 2-17 July as a part of the Emission and Chemistry of Organic Carbon in East Mediterranean Beirut (ECOCEM-Beirut) project. The model reproduces well the concentrations of carbon monoxide (CO), PM10 and PM2.5 particulate matter but tends to overpredict the concentrations of nitrogen dioxide (NO2) and ozone (O3). The relative influence of chemistry and transport on air quality at the site is discussed.

  20. 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

  1. 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. PMID:26768822

  2. Validation of water vapour transport in the tropical tropopause region in coupled Chemistry Climate Models

    NASA Astrophysics Data System (ADS)

    Kremser, S.; Rex, M.; Langematz, U.; Dameris, M.; Wohltmann, I.

    2008-06-01

    In this study backward trajectories from the tropical lower stratosphere were calculated for the Northern Hemisphere (NH) winters 1995-1996, 1997-1998 (El Niño) and 1998-1999 (La Niña) and summers 1996, 1997 and 1999 using both ERA-40 reanalysis data of the European Centre for Medium-Range Weather Forecast (ECMWF) and coupled chemistry climate model (CCM) data. The calculated trajectories were analyzed to determine the distribution of points where individual air masses encounter the minimum temperature and thus minimum water vapour mixing ratio during their ascent through the tropical tropopause layer (TTL) into the stratosphere. The geographical distribution of these dehydration points and the local conditions there determine the overall water vapour entry into the stratosphere. Results of two CCMs are presented: the ECHAM4.L39(DLR)/CHEM (hereafter: E39/C) from the German Aerospace Center (DLR) and the Freie Universität Berlin Climate Middle Atmosphere Model with interactive chemistry (hereafter: FUB-CMAM-CHEM). In the FUB-CMAM-CHEM model the minimum temperatures are overestimated by about 7 K in Northern Hemisphere (NH) winter as well as in NH summer, resulting in too high water vapour entry values compared to ERA-40. However, the geographical distribution of dehydration points is fairly reproduced for NH winter 1995-1996 and 1998-1999 and in all boreal summers. The distribution of dehydration points suggests an influence of the Indian monsoon upon the water vapour transport. The E39/C model displays a temperature bias of about +3 K. Hence, the minimum water vapour mixing ratios are higher relative to ERA-40. The geographical distribution of dehydration points is satisfactory in NH winter 1995-1996 and 1997-1998 with respect to ERA-40. The distribution is not reproduced for the NH winter 1998-1999 (La Niña event) compared to ERA-40. There is excessive mass flux through warm regions e.g. Africa, leading to excessive water vapour flux in the NH winter and

  3. 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.

  4. 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.

  5. Modeling molecular computing systems by an artificial chemistry - its expressive power and application.

    PubMed

    Tominaga, Kazuto; Watanabe, Tooru; Kobayashi, Keiji; Nakamura, Masaki; Kishi, Koji; Kazuno, Mitsuyoshi

    2007-01-01

    Artificial chemistries are mainly used to construct virtual systems that are expected to show behavior similar to living systems. In this study, we explore possibilities of applying an artificial chemistry to modeling natural biochemical systems-or, to be specific, molecular computing systems-and show that it may be a useful modeling tool for molecular computation. We previously proposed an artificial chemistry based on string pattern matching and recombination. This article first demonstrates that this artificial chemistry is computationally universal if it has only rules that have one reactant or two reactants. We think this is a good property of an artificial chemistry that models molecular computing, because natural elementary chemical reactions, on which molecular computing is based, are mostly unimolecular or bimolecular. Then we give two illustrative example models for DNA computing in our artificial chemistry: one is for the type of computation called the Adleman-Lipton paradigm, and the other is for a DNA implementation of a finite automaton. Through the construction of these models we observe preferred properties of the artificial chemistry for modeling molecular computing, such as having no spatial structure and being flexible in choosing levels of abstraction. PMID:17567243

  6. 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.

  7. Oxidation chemistry of chloric acid in NOx/SOx and air toxic metal removal from gas streams

    SciTech Connect

    Kaczur, J.J.

    1996-12-31

    Chloric acid, HClO{sub 3}, is a new oxidizer which has recently been shown to be an effective agent in the simultaneous removal of NOx and/or SOx from combustion flue gases and various chemical processes, including nitrations and metal pickling. Aqueous chloric acid readily reacts with NO and SO{sub 2} even in dilute solutions at ambient temperatures. Chlorine dioxide, ClO{sub 2}, is formed as a chemical intermediate in the solution phase oxidation reactions. The oxidation by-products of NO include NO{sub 2} and nitric acid. The ClO{sub 2} generated from the solution phase reactions also participates in gas phase oxidation reactions with NO and NO{sub 2}. The combined solution phase and fast gas phase reaction chemistries provide the means for creating a new type of high performance NOx/SOx removal process. Wet scrubber based pilot plant tests have demonstrated up to 99% removal of NO. Additional recent research work has shown that chloric acid is an effective reagent for the removal of air toxic metals, such as elemental mercury, which are present in the waste gas output streams from incinerators, hydrogen from mercury cell chlor-alkali plants, and flue gases of coal-fired power plants. Work in this area is being conducted by Argonne National Laboratories and Olin. This paper discusses the oxidation chemistry of chloric acid and its unique solution and gas phase reactions with NO, SO{sub 2}, and air toxics in wet scrubber type process equipment. 32 refs., 16 figs., 5 tabs.

  8. 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.

  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. Hydrodynamic modeling of semi-planing hulls with air cavities

    NASA Astrophysics Data System (ADS)

    Matveev, Konstantin I.

    2015-05-01

    High-speed heavy loaded monohull ships can benefit from application of drag-reducing air cavities under stepped hull bottoms. The subject of this paper is the steady hydrodynamic modeling of semi-planing air-cavity hulls. The current method is based on a linearized potential-flow theory for surface flows. The mathematical model description and parametric calculation results for a selected configuration with pressurized and open air cavities are presented.

  11. Hydrodynamic modeling of semi-planing hulls with air cavities

    NASA Astrophysics Data System (ADS)

    Matveev, Konstantin I.

    2015-09-01

    High-speed heavy loaded monohull ships can benefit from application of drag-reducing air cavities under stepped hull bottoms. The subject of this paper is the steady hydrodynamic modeling of semi-planing air-cavity hulls. The current method is based on a linearized potential-flow theory for surface flows. The mathematical model description and parametric calculation results for a selected configuration with pressurized and open air cavities are presented.

  12. Modeling human judgments of urban visual air quality

    NASA Astrophysics Data System (ADS)

    Middleton, Paulette; Stewart, Thomas R.; Dennis, Robin L.

    The overall approach to establishing a complete predictive model link between pollutant emissions and human judgments of urban visual air quality (UVAQ) is presented. The field study design and data analysis procedures developed for analyzing the human components of visual air quality assessment are outlined. The air quality simulation model which relates pollutant emissions to human judgments of visual cues which comprise visual air quality judgments is described. Measured and modeled cues are compared for five typical visual air quality days in the winter of 1981 for Denver, Colorado. The comparisons suggest that the perceptual cue model, based on dispersion and radiative transfer theory, does not adequately predict human judgments of UVAQ cues. Analysis of the limits of predictability of the human judgments and the predictive capability of the model components indicates that the greatest improvements toward achieving a predictive UVAQ model lie in a reformulation of the theoretical descriptions of visual cues.

  13. Diagnosing the stratosphere-to-troposphere flux of ozone in a chemistry transport model

    NASA Astrophysics Data System (ADS)

    Hsu, Juno; Prather, Michael J.; Wild, Oliver

    2005-10-01

    Events involving stratosphere-troposphere exchange (STE) of ozone, such as tropopause folds and westerly ducts, are readily identified in observations and models, but a quantitative flux specifying where and when stratospheric ozone is mixed into the troposphere is not readily discerned from either. This work presents a new diagnostic based on determining when stratospheric air is mixed and diluted down to tropospheric abundances (<100 ppb) and hence effectively participates in tropospheric chemistry. The method is applied to two years of high-resolution, global meteorological fields (1.9 degrees, 40 levels) from the ECMWF forecast model derived by U. Oslo for chemistry transport modeling and used in TRACE-P studies. The UCI CTM is run here with linearized stratospheric ozone chemistry (Linoz) and a parameterized tropospheric sink. In terms of events, the CTM accurately follows a March 2001 westerly duct stratospheric intrusion into the tropical eastern Pacific as observed by TOMS and calculates a 48-hour burst of STE O3 flux for that region. The influx associated with the event (0.3 Tg) is much less than the anomalous amount seen as an isolated island in column ozone (1.7 Tg). A climatology of monthly mean STE fluxes is similar for both years (January to December 1997 and May 2000 to April 2001), but the warm phase of ENSO December 1997 is distinctly different from the cold phase of ENSO month December 2000. Global ozone fluxes are about 515 Tg (year 1997) and 550 Tg (year 2000/2001) with an equal amount into each hemisphere, and larger springtime fluxes for both hemispheres. In terms of geographical distribution, Northern Hemisphere regions of high ozone flux follow the jet streams over the oceans in the winter and over the continents in the summer, in agreement with many previous studies. In contrast, we find the largest STE flux is located in the subtropics during late spring, particularly over the Tibetan Plateau in May. This hot spot of STE is not a numerical

  14. 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.

  15. 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.

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

    NASA Astrophysics Data System (ADS)

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

    2015-08-01

    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.

  17. 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.

  18. 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

  19. 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.

  20. Gaseous chemistry and aerosol mechanism developments for version 3.5.1 of the online regional model, WRF-Chem

    NASA Astrophysics Data System (ADS)

    Archer-Nicholls, S.; Lowe, D.; Utembe, S.; Allan, J.; Zaveri, R. A.; Fast, J. D.; Hodnebrog, Ø.; Denier van der Gon, H.; McFiggans, G.

    2014-11-01

    We have made a number of developments to the Weather, Research and Forecasting model coupled with Chemistry (WRF-Chem), with the aim of improving model prediction of trace atmospheric gas-phase chemical and aerosol composition, and of interactions between air quality and weather. A reduced form of the Common Reactive Intermediates gas-phase chemical mechanism (CRIv2-R5) has been added, using the Kinetic Pre-Processor (KPP) interface, 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 schemes. Modifications have also been made to the sea-spray aerosol emission representation, allowing the inclusion of primary organic material in sea-spray aerosol. We have worked on the European domain, with a particular focus on making the model suitable for the study of nighttime chemistry and oxidation by the nitrate radical in the UK atmosphere. Driven by appropriate emissions, wind fields and chemical boundary conditions, implementation of the different developments are illustrated, using a modified version of WRF-Chem 3.4.1, in order to demonstrate the impact that these changes have in the Northwest European domain. These developments are publicly available in WRF-Chem from version 3.5.1 onwards.

  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. 77 FR 4808 - Conference on Air Quality Modeling

    Federal Register 2010, 2011, 2012, 2013, 2014

    2012-01-31

    ... when we issued supplement B. We republished the Guideline in August 1996 (61 FR 41838) to adopt the CFR... 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...

  3. COMMUNITY MULTISCALE AIR QUALITY MODELING SYSTEM (ONE ATMOSPHERE)

    EPA Science Inventory

    This task supports ORD's strategy by providing responsive technical support of EPA's mission and provides credible state of the art air quality models and guidance. This research effort is to develop and improve the Community Multiscale Air Quality (CMAQ) modeling system, a mu...

  4. 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.

  5. 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...

  6. 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.

  7. A review of air exchange rate models for air pollution exposure assessments.

    PubMed

    Breen, Michael S; Schultz, Bradley D; Sohn, Michael D; Long, Thomas; Langstaff, John; Williams, Ronald; Isaacs, Kristin; Meng, Qing Yu; Stallings, Casson; Smith, Luther

    2014-11-01

    A critical aspect of air pollution exposure assessments is estimation of the air exchange rate (AER) for various buildings where people spend their time. The AER, which is the rate of exchange of indoor air with outdoor air, is an important determinant for entry of outdoor air pollutants and for removal of indoor-emitted air pollutants. This paper presents an overview and critical analysis of the scientific literature on empirical and physically based AER models for residential and commercial buildings; the models highlighted here are feasible for exposure assessments as extensive inputs are not required. Models are included for the three types of airflows that can occur across building envelopes: leakage, natural ventilation, and mechanical ventilation. Guidance is provided to select the preferable AER model based on available data, desired temporal resolution, types of airflows, and types of buildings included in the exposure assessment. For exposure assessments with some limited building leakage or AER measurements, strategies are described to reduce AER model uncertainty. This review will facilitate the selection of AER models in support of air pollution exposure assessments. PMID:23715084

  8. 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.

  9. 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

  10. 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.

  11. 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...

  12. REFINED PHOTOLYSIS RATES FOR ADVANCED AIR QUALITY MODELING SYSTEM

    EPA Science Inventory

    Accurate modeling of photochemistry is critical and fundamental to reducing the uncertainty in air quality model predictions. lmost all chemical reactions in the atmosphere are initiated by the photodissociation of a number of trace gases. irect measure of this photodissociation ...

  13. 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...

  14. 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)

  15. 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…

  16. 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

  17. 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.

  18. 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.

  19. 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.

  20. 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).

  1. Uncertainty characterization and quantification in air pollution models. Application to the ADMS-Urban model.

    NASA Astrophysics Data System (ADS)

    Debry, E.; Malherbe, L.; Schillinger, C.; Bessagnet, B.; Rouil, L.

    2009-04-01

    uncertainty analysis. We chose the Monte Carlo method which has already been applied to atmospheric dispersion models [2, 3, 4]. The main advantage of this method is to be insensitive to the number of perturbed parameters but its drawbacks are its computation cost and its slow convergence. In order to speed up this one we used the method of antithetic variable which takes adavantage of the symmetry of probability laws. The air quality model simulations were carried out by the Association for study and watching of Atmospheric Pollution in Alsace (ASPA). The output concentrations distributions can then be updated with a Bayesian method. This work is part of an INERIS Research project also aiming at assessing the uncertainty of the CHIMERE dispersion model used in the Prev'Air forecasting platform (www.prevair.org) in order to deliver more accurate predictions. (1) Rao, K.S. Uncertainty Analysis in Atmospheric Dispersion Modeling, Pure and Applied Geophysics, 2005, 162, 1893-1917. (2) Beekmann, M. and Derognat, C. Monte Carlo uncertainty analysis of a regional-scale transport chemistry model constrained by measurements from the Atmospheric Pollution Over the PAris Area (ESQUIF) campaign, Journal of Geophysical Research, 2003, 108, 8559-8576. (3) Hanna, S.R. and Lu, Z. and Frey, H.C. and Wheeler, N. and Vukovich, J. and Arunachalam, S. and Fernau, M. and Hansen, D.A. Uncertainties in predicted ozone concentrations due to input uncertainties for the UAM-V photochemical grid model applied to the July 1995 OTAG domain, Atmospheric Environment, 2001, 35, 891-903. (4) Romanowicz, R. and Higson, H. and Teasdale, I. Bayesian uncertainty estimation methodology applied to air pollution modelling, Environmetrics, 2000, 11, 351-371.

  2. A new Geoengineering Model Intercomparison Project (GeoMIP) experiment designed for climate and chemistry models

    NASA Astrophysics Data System (ADS)

    Tilmes, S.; Mills, M. J.; Niemeier, U.; Schmidt, H.; Robock, A.; Kravitz, B.; Lamarque, J.-F.; Pitari, G.; English, J. M.

    2015-01-01

    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.

  3. A new Geoengineering Model Intercomparison Project (GeoMIP) experiment designed for climate and chemistry models

    DOE PAGESBeta

    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

  4. 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.

  5. MODELED MESOSCALE METEOROLOGICAL FIELDS WITH FOUR-DIMENSIONAL DATA ASSIMILATION IN REGIONAL SCALE AIR QUALITY MODELS

    EPA Science Inventory

    This paper addresses the need to increase the temporal and spatial resolution of meteorological data currently used in air quality simulation models, AQSMs. ransport and diffusion parameters including mixing heights and stability used in regulatory air quality dispersion models a...

  6. Theoretical and modeling studies of the atmospheric chemistry of sulfur oxide and hydroxyl radical systems

    NASA Astrophysics Data System (ADS)

    El-Zanan, Hazem S.

    Models are the tools that integrate our understanding of the atmospheric processes. Box models are utilized frequently and used to simulate the fates and transformation of atmospheric pollutants. The results from models are usually used to produce one integrated system and further help the policy makers to develop control strategies. We have investigated the atmospheric chemistry of the SOx and HOx systems. The results of 15 laboratory experiments that involved the studies of the HO-SO2, reaction have been analyzed. Mixtures of HONO, NO, NO2, H2O, SO2 and CO were photolyzed in synthetic air or in nitrogen containing approximately 50 ppm oxygen. Upon analyzing the data we have found that a very large amount of the observed SO2 oxidation (70.0 +/- 9.1%) can not be explained through the gas phase reaction of HO + SO2 reaction alone. The Regional Atmospheric Chemistry Mechanism, Version 2 (RACM2) was used to investigate additional chemical pathways for the oxidation of SO2. The results indicate that a mechanism(s) involving photochemical heterogeneous reactions could account for the observed additional sulfur dioxide oxidation not accounted for by gas phase oxidation alone. We have also investigated the distribution of the hydroxyl radical in different urban and rural areas. Photolysis of ozone and its reactions with nitrogen oxides and organic compounds, including both anthropogenic and biogenic volatile organic compounds (VOCs), control the mixing ratios of the hydroxyl radical (HO). Measurements of ozone, nitrogen oxides and volatile hydrocarbons from a deciduous forest in July 1999 and six sites located in the San Joaquin Valley obtained during the Central California Ozone Study (CCOS) measured in July 2000 and September 2000 were used to estimate the hydroxyl radical concentrations. Two methods were employed to determine the concentrations: (1) box model simulations and (2) steady state approximation of the species concentrations (Production-Loss Method). The

  7. 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.

  8. 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.

  9. A computer model study of multiphase chemistry in the Arctic boundary layer during polar sunrise

    NASA Astrophysics Data System (ADS)

    Michalowski, Brian A.; Francisco, Joseph S.; Li, Shao-Meng; Barrie, Leonard A.; Bottenheim, Jan W.; Shepson, Paul B.

    2000-06-01

    A multiphase chemical box model of Arctic halogen chemistry has been developed using a PC-based modeling program developed by Environment Canada called the Chemical Reactions Modeling System (CREAMS). The multiphase model contains 125 gas phase reactions, 19 photolysis reactions, and 16 aqueous reactions occurring in suspended aerosol particles and the quasi-liquid component of snow. The model simulates mass transfer of species between the gas phase and particles, and between the gas phase and the snowpack. Model simulations were conducted for the Arctic for the period April 16 to April 24 at 245 K within a 400 m boundary layer. The complete model simulates halogen-catalyzed ozone depletion within 5 days from the start of the model run, via known gas and heterogeneous phase activation mechanisms. A critically important model reaction is BrO + HCHO → HOBr + CHO, which has a substantial impact on gas phase HOBr, and subsequent condensed phase chemistry. When coupled with a necessary snowpack efflux of aldehydes, required to maintain the aldehyde concentrations at observed levels, the new BrO chemistry has a significant impact on the concentrations of gas phase bromine species, particle bromide, and chlorine atoms, through chemistry occurring in the snowpack. We also find that O3 depletion cannot be simulated without the presence of heterogeneous halogen chemistry occurring in the snowpack and that the rate of O3 depletion is limited by the mass transfer rate of HOBr to the snowpack.

  10. Updating Sea Spray Aerosol Emissions in the Community Multiscale Air Quality Model

    NASA Astrophysics Data System (ADS)

    Gantt, B.; Bash, J. O.; Kelly, J.

    2014-12-01

    Sea spray aerosols (SSA) impact the particle mass concentration and gas-particle partitioning in coastal environments, with implications for human and ecosystem health. In this study, the Community Multiscale Air Quality (CMAQ) model is updated to enhance fine mode SSA emissions, include sea surface temperature (SST) dependency, and revise surf zone emissions. Based on evaluation with several regional and national observational datasets in the continental U.S., the updated emissions generally improve surface concentrations predictions of primary aerosols composed of sea-salt and secondary aerosols affected by sea-salt chemistry in coastal and near-coastal sites. Specifically, the updated emissions lead to better predictions of the magnitude and coastal-to-inland gradient of sodium, chloride, and nitrate concentrations at Bay Regional Atmospheric Chemistry Experiment (BRACE) sites near Tampa, FL. Including SST-dependency to the SSA emission parameterization leads to increased sodium concentrations in the southeast U.S. and decreased concentrations along the Pacific coast and northeastern U.S., bringing predictions into closer agreement with observations at most Interagency Monitoring of Protected Visual Environments (IMPROVE) and Chemical Speciation Network (CSN) sites. Model comparison with California Research at the Nexus of Air Quality and Climate Change (CalNex) observations will also be discussed, with particular focus on the South Coast Air Basin where clean marine air mixes with anthropogenic pollution in a complex environment. These SSA emission updates enable more realistic simulation of chemical processes in coastal environments, both in clean marine air masses and mixtures of clean marine and polluted conditions.

  11. Relating surface chemistry and oxygen surface exchange in LnBaCo2O(5+δ) air electrodes.

    PubMed

    Téllez, Helena; Druce, John; Kilner, John A; Ishihara, Tatsumi

    2015-01-01

    The surface and near-surface chemical composition of electroceramic materials often shows significant deviations from that of the bulk. In particular, layered materials, such as cation-ordered LnBaCo2O(5+δ) perovskites (Ln = lanthanide), undergo surface and sub-surface restructuring due to the segregation of the divalent alkaline-earth cation. These processes can take place during synthesis and processing steps (e.g. deposition, sintering or annealing), as well as at temperatures relevant for the operation of these materials as air electrodes in solid oxide fuel cells and electrolysers. Furthermore, the surface segregation in these double perovskites shows fast kinetics, starting at temperatures as low as 400 °C over short periods of time and leading to a decrease in the transition metal surface coverage exposed to the gas phase. In this work, we use a combination of stable isotope tracer labeling and surface-sensitive ion beam techniques to study the oxygen transport properties and their relationship with the surface chemistry in ordered LnBaCo2O(5+δ) perovskites. Time-of-Flight Secondary-Ion Mass Spectrometry (ToF-SIMS) combined with (18)O isotope exchange was used to determine the oxygen tracer diffusion (D*) and surface exchange (k*) coefficients. Furthermore, Low Energy Ion Scattering (LEIS) was used for the analysis of the surface and near surface chemistry as it provides information from the first mono-atomic layer of the materials. In this way, we could relate the compositional modifications (e.g. cation segregation) taking place at the electrochemically-active surface during the exchange at high temperatures and the oxygen transport properties in double perovskite electrode materials to further our understanding of the mechanism of the surface exchange process. PMID:26212446

  12. Guideline on air-quality models (revised). Supplement A

    SciTech Connect

    Not Available

    1987-07-01

    This guideline recommends air quality modeling techniques that may be applied to air-pollution-control strategy evaluations and new source reviews, including prevention of significant deterioration. It is intended for use by EPA Regional Offices in judging the adequacy of modeling analyses performed by EPA, by State and local agencies, and by industry and its consultants. It also identifies modeling techniques and data bases that EPA considers acceptable. The guideline makes specific recommendations concerning air-quality models, data bases, and general requirements for concentration estimates. This is Supplement A to the guideline. It contains: (1) addition of a specific version of the Rough Terrain Diffusion Model (RTDM) as a screening model; (2) modification of the downwash algorithm in the Industrial Source Complex (ISC) model; (3) addition of the Offshore and Coastal Dispersion (OCD) model to Appendix A; and, (4) addition of the AVACTA II model to Appendix B.

  13. Pdf modeling of finite-rate chemistry effects in turbulent nonpremixed jet flames

    SciTech Connect

    Jones, W.P.; Kakhi, M.

    1998-10-01

    The Eulerian, joint-scalar probability density function (pdf) approach, at the single point and time level, was applied to predict the evolution of a piloted methane-air turbulent jet diffusion flame. At a certain fuel inlet velocity, the measurements indicate that the flame exhibits local extinction at 20 diameters from the fuel nozzle and subsequent downstream relighting. The objective was to investigate whether the current pdf approach can treat extinction/reignition phenomena and accurately predict the concentrations of species such as CO and H{sub 2}. Two different mixing models--coalescence-dispersion and linear mean square estimation (LMSE)--were tested, together with two turbulence models ({kappa}-{epsilon} and full Reynolds stress). The solution method involved a coupled finite-volume solution of the velocity field and a Monte Carlo simulation of the pdf transport equation. A global hydrocarbon scheme (no radical species present) was employed to represent the chemistry. The predictions demonstrated that in general the mixing and fuel consumption rates were well represented. Other scalars such as H{sub 2}O and temperature were also satisfactorily predicted for the flame not subjected to local extinction; furthermore, in this particular case, the results obtained were very similar regardless of the mixing models and turbulence closures applied. However, with regard to the intermediate species, H{sub 2} and CO, some overprediction was observed. For the flame where extinction was observed experimentally, the predictions showed that with LMSE, extinction with no subsequent relighting was predicted whereas with the coalescence-dispersion model stable burning was reproduced though the low temperatures observed at x/D -= 20 were not predicted. In addition the results were sensitive to the predicted spreading rate and hence to the turbulence model.

  14. 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.

  15. 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...

  16. Correlated model for indoor and outdoor air pollutants

    SciTech Connect

    Chen, L.; Lee, J.S.; Cheng, K.S.

    1998-12-31

    This study tries to correlate outdoor concentration of air pollutants with indoor data statistically and physically by means of on-site measurement. The authors measured concentrations of THC, NMHC, NO{sub x}, SO{sub 2} and O{sub 3} at two residential sites where were closed to a fossil industry area. An air sampling system was designed to alternately sample air from different locations, therefore they can obtain semi-simultaneously indoor and outdoor concentration of air pollutants. Four measurements were taken during a year period. The measured data were analyzed by means of statistical regression and were used to calibrate indoor decay constants in a mass balance physical model. The results of statistical regression show that indoor concentration of air pollutant is highly correlated with outdoor concentration and indoor concentration at one hour earlier rather than outdoor climate parameters such as wind speed, temperature and humidity. The results explained that outdoor concentration actually included factors of outdoor climate parameters implicitly. In physical model, they calibrated the indoor concentration decay constants in an indoor/outdoor mass conservation equation at various air exchange rates under different seasons and day/night conditions. The established statistical and physical models can be used to estimate indoor air quality from monitored or calculated outdoor data. With the proposed correlation models it becomes convenient to perform the overall indoor and outdoor air pollutants exposure and risk assessment.

  17. 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...

  18. 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.

  19. Modeling the exit velocity of a compressed air cannon

    NASA Astrophysics Data System (ADS)

    Rohrbach, Z. J.; Buresh, T. R.; Madsen, M. J.

    2012-01-01

    The use of compressed air cannons in an undergraduate laboratory provides a way to illustrate the connection between diverse physics concepts, such as conservation of momentum, the work-kinetic energy theorem, gas expansion, air drag, and elementary Newtonian mechanics. However, it is not clear whether the expansion of the gas in the cannon is an adiabatic or an isothermal process. We built an air cannon that utilizes a diaphragm valve to release the pressurized gas and found that neither process accurately predicts the exit velocity of our projectile. We discuss a model based on the flow of air through the valve, which is in much better agreement with our data.

  20. 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.

  1. Residential air exchange rates for use in indoor air and exposure modeling studies.

    PubMed

    Pandian, M D; Ott, W R; Behar, J V

    1993-01-01

    Data on air exchange rates are important inputs to indoor air quality models. Indoor air models, in turn, are incorporated into the structure of total human exposure models. Fragmentary data on residential ventilation rates are available in various governmental reports, journal articles, and contractor reports. Most of the published papers present data on only a few homes to answer very specialized questions, and none of these publications summarize the ventilation rates of a large population of homes across the United States. Brookhaven National Laboratory (BNL) has conducted more than 4000 residential perfluorocarbon tracer (PFT) measurements and brought them together into a large data base from about 100 studies in the United States and elsewhere. This paper analyzes the BNL PFT data base to generate frequency distributions and summary statistics for different regions of the United States, different seasons, and different levels within the homes. The data analyses suggest that residential ventilation rates are similar in the northeastern and northwestern states but higher in the southwestern states. Winter and fall ventilation rates are similar, but the rates are slightly higher in spring, and much higher in summer. Multi-level residences have higher air exchange rates than single-level residences. Although the BNL data are not a representative sample of homes in the United States, these analyses give insight into the range of air exchange rates found in the United States under a great variety of conditions and are intended for use by developers of models of indoor air quality and total human exposure. PMID:8173341

  2. 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.

  3. 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

  4. 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.

  5. 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.

  6. Modeling deuterium chemistry of interstellar space with large chemical networks

    NASA Astrophysics Data System (ADS)

    Albertsson, T.; Semenov, D. A.; Vasyunin, A. I.; Henning, Th.; Herbst, E.

    2015-03-01

    Observations of deuterated species are essential to probing the properties and thermal history of various astrophysical environments, and the ALMA observing facilities will reveal a multitude of new deuterated molecules. To analyze these new vast data we have constructed a new up-to-date network with the largest collection of deuterium chemistry reactions to date. We assess the reliability of the network and probe the role of physical parameters and initial abundances on the chemical evolution of deuterated species. Finally, we perform a sensitivity study to assess the uncertainties in the estimated abundances and D/H ratios.

  7. Past, Present, and Future Anthropogenic Emissions over Asia: a Regional Air Quality Modeling Perspective

    NASA Astrophysics Data System (ADS)

    Woo, Jung-Hun; Jung, Bujeon; Choi, Ki-Chul; Seo, Ji-Hyun; Kim, Tae Hyung; Park, Rokjin J.; Youn, Daeok; Jeong, Jaein; Moon, Byung-Kwon; Yeh, Sang-Wook

    2010-05-01

    Climate change will also affect future regional air quality which has potential human health, ecosystem, and economic implications. To analyze the impacts of climate change on Asian air quality, the NIER (National Institute of Environmental Research, Korea) integrated modeling framework was developed based on global-to-regional climate and atmospheric chemistry models. In this study, we developed emission inventories for the modeling framework for 1980~2100 with an emphasis on Asia emissions. Two emission processing systems which have functions of emission projection, spatial/temporal allocation, and chemical speciation have been also developed in support of atmospheric chemistry models including GEOS-Chem and Models-3/CMAQ. Asia-based emission estimates, projection factors, temporal allocation parameters were combined to improve regional modeling capability of past, present and future air quality over Asia. The global CO emissions show a 23% decrease from the years 1980 to 2000. For the future CO (from year 2000 to 2100), the A2 scenario shows a 95% increase due to the B40 (Residential-Biofuel) sector of Western Africa, Eastern Africa and East Asia and the F51 (Transport Road-Fossil fuel) sector of Middle East, USA and South Asia. The B1 scenario, however, shows a 79% decrease of emissions due to B40 and F51 sectors of East Asia, South Asia and USA for the same period. In many cases, Asian emissions play important roles for global emission increase or decrease depending on the IPCC scenarios considered. The regional ozone forming potential will be changed due to different VOC/NOx emission ratio changes in the future. More similarities and differences of Asian emission characteristics, in comparison with its global counterpart, are investigated.

  8. 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

  9. Chemistry in plumes of high-flying aircraft with H 2 combustion engines: a modelling study

    NASA Astrophysics Data System (ADS)

    Weibring, G.; Zellner, R.

    1994-05-01

    . Recent discussions on high-speed civil transport (HSCT) systems have renewed the interest in the chemistry of supersonic-aircraft plumes. The engines of these aircraft emit large concentrations of radicals like O, H, OH, and NO. In order to study the effect of these species on the composition of the atmosphere, the detailed chemistry of an expanding and cooling plume is examined for different expansion models.

  10. 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.

  11. 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…

  12. 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…

  13. 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...

  14. SYSTEMATIC SENSITIVITY ANALYSIS OF AIR QUALITY SIMULATION MODELS

    EPA Science Inventory

    This report reviews and assesses systematic sensitivity and uncertainty analysis methods for applications to air quality simulation models. The discussion of the candidate methods presents their basic variables, mathematical foundations, user motivations and preferences, computer...

  15. 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...

  16. 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.

  17. 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.

  18. 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

  19. 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.

  20. 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.

  1. 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…

  2. 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…

  3. An in situ and downstream study of non-thermal plasma chemistry in an air fed dielectric barrier discharge (DBD)

    NASA Astrophysics Data System (ADS)

    Al-Abduly, Abdullah; Christensen, Paul

    2015-12-01

    This paper reports a spectroscopic study of non-thermal plasma chemistry in an air-fed dielectric barrier discharge (DBD) plasma jet. In situ analysis (i.e. the analysis of the plasma glow) and downstream analysis were carried out to identify and monitor species produced in the plasma as they propagate from the plasma glow to downstream regions. The analyses were carried out using Fourier Transform InfraRed (FTIR) and UV-Vis spectroscopies. The species: O3, N2O5, N2O, HNO3, CO2, CO and, for the first time, a vibrationally excited form of CO2 (i.e. \\text{CO}2* (v)) were identified in the plasma glow, while O3, N2O5, HNO3 and N2O were detected in the downstream exhaust. The behaviour of these species was monitored as a function of a range of experimental conditions including: input power, gas flow rate, relative humidity, gas temperature and feed gas composition. In addition, the uncertainty associated with UV-vis detection of ozone in the presence of N2O5 and/or HNO3 as interfering species was determined.

  4. 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

  5. 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. PMID:21651597

  6. 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

  7. Dispersion modeling of air pollutants in the atmosphere: a review

    NASA Astrophysics Data System (ADS)

    Leelőssy, Ádám; Molnár, Ferenc; Izsák, Ferenc; Havasi, Ágnes; Lagzi, István; Mészáros, Róbert

    2014-09-01

    Modeling of dispersion of air pollutants in the atmosphere is one of the most important and challenging scientific problems. There are several natural and anthropogenic events where passive or chemically active compounds are emitted into the atmosphere. The effect of these chemical species can have serious impacts on our environment and human health. Modeling the dispersion of air pollutants can predict this effect. Therefore, development of various model strategies is a key element for the governmental and scientific communities. We provide here a brief review on the mathematical modeling of the dispersion of air pollutants in the atmosphere. We discuss the advantages and drawbacks of several model tools and strategies, namely Gaussian, Lagrangian, Eulerian and CFD models. We especially focus on several recent advances in this multidisciplinary research field, like parallel computing using graphical processing units, or adaptive mesh refinement.

  8. Modelling of air pollution impacts from power stations in Kuwait

    SciTech Connect

    Al-Ajmi, D.N.; Abdal, Y. )

    1987-01-01

    Kuwait is undergoing rapid development with fast growth of both urban and industrial areas. The environmental impact of such activities is already noticeable. Conditions are therefore favorable for the use of air pollution models to supply adequate tools for effective air quality management in Kuwait. The Industrial Source Complex Long Term (ISCLT) dispersion model was developed by the U.S. Environmental Protection Agency in response to the need for comprehensive analytical techniques that can be used to evaluate the air quality impact of emissions from industrial sources. This model was used to predict the air quality impact of SO{sub 2} emissions from the Doha East and West Power Stations in Kuwait. The meteorological and emissions data and the seasonal and annual SO{sub 2} concentrations emitted from the power stations are described.

  9. 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...

  10. Modelling heat and mass transfer in a membrane-based air-to-air enthalpy exchanger

    NASA Astrophysics Data System (ADS)

    Dugaria, S.; Moro, L.; Del, D., Col

    2015-11-01

    The diffusion of total energy recovery systems could lead to a significant reduction in the energy demand for building air-conditioning. With these devices, sensible heat and humidity can be recovered in winter from the exhaust airstream, while, in summer, the incoming air stream can be cooled and dehumidified by transferring the excess heat and moisture to the exhaust air stream. Membrane based enthalpy exchangers are composed by different channels separated by semi-permeable membranes. The membrane allows moisture transfer under vapour pressure difference, or water concentration difference, between the two sides and, at the same time, it is ideally impermeable to air and other contaminants present in exhaust air. Heat transfer between the airstreams occurs through the membrane due to the temperature gradient. The aim of this work is to develop a detailed model of the coupled heat and mass transfer mechanisms through the membrane between the two airstreams. After a review of the most relevant models published in the scientific literature, the governing equations are presented and some simplifying assumptions are analysed and discussed. As a result, a steady-state, two-dimensional finite difference numerical model is setup. The developed model is able to predict temperature and humidity evolution inside the channels. Sensible and latent heat transfer rate, as well as moisture transfer rate, are determined. A sensitive analysis is conducted in order to determine the more influential parameters on the thermal and vapour transfer.

  11. 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.

  12. 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.

  13. 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

  14. 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.

  15. 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.

  16. 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.

  17. 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.

  18. 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

  19. INTEGRATING DISPERSION MODELING, RECEPTOR MODELING AND AIR MONITORING TO APPORTION INCINERATOR IMPACTS FOR EXPOSURE ASSESSMENT

    EPA Science Inventory

    An approach combining air quality measurements, GIS, receptor and dispersion modeling to apportion the impact of incinerator sources to individuals living in surrounding neighborhoods was presented. his technique wall applied to a Health and Clean Air Study investigating the resp...

  20. A physically based analytical spatial air temperature and humidity model

    NASA Astrophysics Data System (ADS)

    Yang, Yang; Endreny, Theodore A.; Nowak, David J.

    2013-09-01

    Spatial variation of urban surface air temperature and humidity influences human thermal comfort, the settling rate of atmospheric pollutants, and plant physiology and growth. Given the lack of observations, we developed a Physically based Analytical Spatial Air Temperature and Humidity (PASATH) model. The PASATH model calculates spatial solar radiation and heat storage based on semiempirical functions and generates spatially distributed estimates based on inputs of topography, land cover, and the weather data measured at a reference site. The model assumes that for all grids under the same mesoscale climate, grid air temperature and humidity are modified by local variation in absorbed solar radiation and the partitioning of sensible and latent heat. The model uses a reference grid site for time series meteorological data and the air temperature and humidity of any other grid can be obtained by solving the heat flux network equations. PASATH was coupled with the USDA iTree-Hydro water balance model to obtain evapotranspiration terms and run from 20 to 29 August 2010 at a 360 m by 360 m grid scale and hourly time step across a 285 km2 watershed including the urban area of Syracuse, NY. PASATH predictions were tested at nine urban weather stations representing variability in urban topography and land cover. The PASATH model predictive efficiency R2 ranged from 0.81 to 0.99 for air temperature and 0.77 to 0.97 for dew point temperature. PASATH is expected to have broad applications on environmental and ecological models.

  1. 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.

  2. 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.

  3. 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.

  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. 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…

  6. 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…

  7. 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…

  8. 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…

  9. 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…

  10. 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…

  11. Modeling and simulation of metal-air batteries

    NASA Astrophysics Data System (ADS)

    Bevara, Vamsci Venkat

    Understanding of the transport phenomena in Li-air batteries is crucial for improving the performance and design of Li-air batteries. In this dissertation, the basic transport equations that govern the operation of Li-air batteries are derived by starting from the underlying mass and charge transport properties of the chemical species involved in the operation of the battery. Then, two approaches are presented to solve the transport equations. In the first approach, we use first-order approximations to derive a compact model for the discharge voltage of Li-air batteries with organic electrolyte. The model considers oxygen transport and volume change in the cathode, and Butler-Volmer kinetics at the anode and cathode electrodes, and is particularly useful to the fast prediction of the discharge voltage and specific capacities of Li-air batteries. In the second approach, we propose a finite-element model in which the basic transport equations are discretized over a finite space-time mesh and solved numerically to predict the battery characteristics under different discharge conditions and for different geometrical and physical parameters. Then, the transport equations are reexamined and improved to account for different pore microstructures, pore size distribution effects, and electron transport mechanisms through the discharge product. The different microstructures are simulated numerically and the performance of Li-air batteries is analyzed in each case. A novel hybrid model is introduced to explain the perceived transition from one microstructure to another.

  12. Modeling Aqueous Iron Chemistry at Low Temperatures, with Application to Mars

    NASA Astrophysics Data System (ADS)

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

    2001-12-01

    Iron has played an important role in the surficial evolution of Mars. Surficial iron chemistry on Mars probably passed through three or four phases: dissolution of primary ferrous minerals, possible precipitation of secondary ferrous minerals, oxidation of ferrous to ferric iron, and ultimately, hydrolysis of ferric iron to insoluble oxide minerals such as hematite. The evolution of iron chemistry on Mars is closely tied to primary mineralogy, low-temperature aqueous geochemistry, which includes complex redox reactions, and interactions with atmospheric carbon dioxide, hydrogen, and oxygen. In this work, we incorporated iron solubility products and Pitzer-equation binary and ternary interaction parameters for iron with hydrogen, sodium, potassium, magnesium, calcium, chloride, sulfate, and bicarbonate/carbonate into the FREZCHEM model. Then we used the model to estimate constraints on surficial Martian iron chemistry. Model fits to FeCl2, FeSO4, and FeCO3 solubility data are excellent. Under reducing c

  13. 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.

  14. Surface-chemistry-sensitive spectral features of In-Ga-Zn-O thin film: Cleaned, air-passivated, and sputter-phase-separated surfaces

    NASA Astrophysics Data System (ADS)

    Kang, Se Jun; Baik, Jae Yoon; Thakur, Anup; Kim, Hyeong-Do; Shin, Hyun-Joon; Chung, JaeGwan; Lee, Jaecheol; Lee, JaeHak

    2011-07-01

    The photoelectron spectral features and corresponding energy band diagrams of amorphous indium gallium zinc oxide ( a-IGZO) thin films were investigated for different surface chemistries. Cleaned-IGZO surface had a deep subgap state (DSS), the binding energy (BE) of which expanded to ˜1.5 eV. When stored in air, IGZO surface became contaminant passivated and DSS became negligible. Sputtering resulted in phase separation of surface into metallic In and lesser In and Zn containing IGZO. Compared with IGZO, the air-passivated surface and phase-separated surface, respectively, had a more weakly conducting environment and a higher BE spectral shift.

  15. 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.

  16. Developing of a New Atmospheric Ionizing Radiation (AIR) Model

    NASA Technical Reports Server (NTRS)

    Clem, John M.; deAngelis, Giovanni; Goldhagen, Paul; Wilson, John W.

    2003-01-01

    As a result of the research leading to the 1998 AIR workshop and the subsequent analysis, the neutron issues posed by Foelsche et al. and further analyzed by Hajnal have been adequately resolved. We are now engaged in developing a new atmospheric ionizing radiation (AIR) model for use in epidemiological studies and air transportation safety assessment. A team was formed to examine a promising code using the basic FLUKA software but with modifications to allow multiple charged ion breakup effects. A limited dataset of the ER-2 measurements and other cosmic ray data will be used to evaluate the use of this code.

  17. 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…

  18. 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.

  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. Application of a Reynolds Stress turbulence model to a supersonic hydrogen-air diffusion flame

    NASA Technical Reports Server (NTRS)

    Chandrasekhar, R.; Tiwari, S. N.

    1991-01-01

    A second-order differential Reynolds Stress turbulence model has been applied to the Favre-averaged Navier-Stokes equations for the study of supersonic flows undergoing hydrogen-air chemical reactions. An assumed Beta Probability Density Function is applied to account for the chemical source terms in the conservation equations. An algebraic Reynolds Flux model is used for the fluctuating density-velocity as well as the species mass fraction-velocity correlations. The variances of temperature and species fluctuations are also modelled using an algebraic flux technique. A seven-species, seven-reaction finite rate chemistry mechanism is used to simulate the combustion processes. The resulting formulation is validated by comparison with experimental data on reacting supersonic axisymmetric jets. Results obtained for specific conditions indicate that the effect of chemical reaction on the turbulence is significant.

  2. 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.

  3. 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.

  4. 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...

  5. A Low-order Coupled Chemistry Meteorology Model for Testing Online and Offline Advanced Data Assimilation Schemes

    NASA Astrophysics Data System (ADS)

    Bocquet, M.; Haussaire, J. M.

    2015-12-01

    Bocquet and Sakov have recently introduced a low-order model based on the coupling of thechaotic Lorenz-95 model which simulates winds along a mid-latitude circle, with thetransport of a tracer species advected by this wind field. It has been used to testadvanced data assimilation methods with an online model that couples meteorology andtracer transport. In the present study, the tracer subsystem of the model is replacedwith a reduced photochemistry module meant to emulate reactive air pollution. Thiscoupled chemistry meteorology model, the L95-GRS model, mimics continental andtranscontinental transport and photochemistry of ozone, volatile organic compounds andnitrogen dioxides.The L95-GRS is specially useful in testing advanced data assimilation schemes, such as theiterative ensemble Kalman smoother (IEnKS) that combines the best of ensemble andvariational methods. The model provides useful insights prior to any implementation ofthe data assimilation method on larger models. For instance, online and offline dataassimilation strategies based on the ensemble Kalman filter or the IEnKS can easily beevaluated with it. It allows to document the impact of species concentration observationson the wind estimation. The model also illustrates a long standing issue in atmosphericchemistry forecasting: the impact of the wind chaotic dynamics and of the chemical speciesnon-chaotic but highly nonlinear dynamics on the selected data assimilation approach.

  6. Regional Air Quality Under Climate Change Using a Nested Global-Regional Modeling System

    NASA Astrophysics Data System (ADS)

    Dawson, J.; Racherla, P.; Lynn, B.; Adams, P.; Pandis, S.

    2006-12-01

    Strong links between climate, particulate matter and ozone make it likely that climate change will have impacts on air quality. This study examines the effects that climate change will have on concentrations of PM2.5 and ozone in the Eastern US. The changes examined are between the present day and the 2050s. This is accomplished by developing the Global-Regional Climate Air Pollution Modeling System (GRE-CAPS). GRE-CAPS couples a general circulation model (GCM) / global chemical transport model (CTM), a regional meteorological model, and a regional chemical transport model. Present and future climates are simulated by the GISS-II' GCM with an embedded gas-phase and aerosol chemistry model. Meteorology generated by the GCM is downscaled to the regional modeling domain using the MM5 regional climate model. The downscaled meteorology is passed to the regional chemical transport model PMCAMx. In addition to the downscaled meteorology, chemical boundary conditions for the regional model are derived from the global model. The coupled model system is evaluated for the present day by comparing model-predicted concentrations of O3 and PM2.5 to measured concentrations during the last decade. This comparison between typical present- day measurements and model predictions is made for three modeled present-day Julys (both PM2.5 and O3) and three modeled Januaries (PM2.5). Future concentrations (using the IPCC A2 scenario) are compared to present-day concentrations. Concentrations in specific sites and statistical distributions of concentrations will be examined.

  7. 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

  8. INDOOR AIR QUALITY MODEL VERSION 1.0 DOCUMENTATION

    EPA Science Inventory

    The report presents a multiroom model for estimating the impact of various sources on indoor air quality (IAQ). The model is written for use on IBM-PC and compatible microcomputers. It is easy to use with a menu-driven user interface. Data are entered using a fill-in-a-form inter...

  9. A PHOTOCHEMICAL BOX MODEL FOR URBAN AIR QUALITY SIMULATION

    EPA Science Inventory

    A simple 'box-approach' to air quality simulation modeling has been developed in conjunction with a newly formulated photochemical kinetic mechanism to produce an easily applied Photochemical Box Model (PBM). This approach represents an urban area as a single cell 20 km in both l...

  10. FUNDAMENTAL MASS TRANSFER MODELS FOR INDOOR AIR POLLUTION SOURCES

    EPA Science Inventory

    The paper discusses a simple, fundamental mass transfer model, based on Fick's Law of Diffusion, for indoor air pollution wet sorbent-based sources. (Note: Models are needed to predict emissions from indoor sources. hile empirical approaches based on dynamic chamber data are usef...

  11. APPCD - INTEGRATED AIR POLLUTION CONTROL SYSTEM (IAPCS)COST MODEL

    EPA Science Inventory

    The Integrated Air Pollution Control System (IAPCS)Cost Model is a compiled model written in FORTRAN and C language which is designed to be used on an IBM or compatible PC with 640K or lower RAM and at least 1.5 Mb of hard drive space. It was developed over the past several years...

  12. AIR POLLUTION MODELS AS DESCRIPTORS OF CAUSE-EFFECT RELATIONSHIPS

    EPA Science Inventory

    The problem of air pollution modeling is treated beginning from a philosophical standpoint, in which a model is viewed as a universal statement and a complementary set of singular statements from which specific cause-effect relationships are deduced; proceeding to the formulation...

  13. RELMAP: A REGIONAL LAGRANGIAN MODEL OF AIR POLLUTION - USER'S GUIDE

    EPA Science Inventory

    The regional Lagrangian Model of Air Pollution (RELMAP) is a mass conserving, Lagrangian model that simulates ambient concentrations and wet and dry depositions of SO2, SO4=, and fine and coarse particulate matter over the eastern United States and southeastern Canada (default do...

  14. 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.

  15. WRF-Chem model predictions of the regional impacts of N2O5 heterogeneous processes on night-time chemistry over north-western Europe

    DOE PAGESBeta

    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

  16. 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...

  17. 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.

  18. Development of particulate matter transfer coefficients using a three-dimensional air quality model

    SciTech Connect

    Seigneur, C.; Tonne, C.; Vijayaraghavan, K.; Pai, P.; Levin, L.

    1999-07-01

    Air quality model simulations constitute an effective approach to develop source-receptor relationships (so-called transfer coefficients in the risk analysis framework) because a significant fraction of particulate matter (particularly PM{sub 2.5}) is secondary and, therefore, depends on the atmospheric chemistry of the airshed. These source-receptor relationships can be made specific to source regions and major pollutants. In this study, the authors have used a comprehensive three-dimensional air quality model for PM (SAQM-AERO) to generate episodic transfer coefficients for several source regions in the Los Angeles basin (i.e., surface coastal region, elevated coastal region, central basin, and downwind region). Transfer coefficients were developed by conducting PM air quality simulations with reduced emissions of one of the four precursors (i.e., primary PM, SO{sub 2}, NO{sub x}, and VOC) from each source region. The authors have also compared the transfer coefficients generated from explicit modeling with those based on expert judgment, which were obtained by integrating information from the development of the baseline simulation and across-the-board emission reduction simulations.

  19. A particle grid air quality modeling approach. 1: The dispersion aspect

    SciTech Connect

    Chock, D.P.; Winkler, S.L. )

    1994-01-01

    A particle grid air quality modeling approach that can incorporate chemistry is proposed an an alternative to the conventional partial differential equation (PDE) grid air quality modeling approach. In this approach, each particle is tagged with different species masses and particles in the same grid participate in chemical reactions. The approach is flexible and removes the advection and point source problems encountered in the PDE approach. For a typical grid size of 5 km x 5 km x 50 m used in the lowest layer of an urban air quality model, use of 2000-3000 particles of unequal masses per grid cell will yield a highly accurate grid-averaged instantaneous concentration field that undergoes eddy diffusion for a period of about 1 day. Use of an hourly averaged concentration reduces the demand of particle per cell to about 500. Increasing the grid size also reduces the demand on the number of particles per cell. For the choice of our Lagrangian integral time scales, the time step must be small (10 s) for vertical dispersion simulation but can be large (200 s) for horizontal dispersion simulation. To reduce computation time, a time-splitting scheme is proposed to simulate the horizontal and vertical dispersion simulations in an alternating sequence. The present study also shows that the oft-used second-order-accurate finite difference scheme for solving the diffusion equation tends to overpredict the peak of a sharply peaked concentration.

  20. 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.

  1. 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.

  2. 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.

  3. 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.

  4. Coupled Monitoring and Modeling of Air Quality and Regional Climate during the 2008 Beijing Olympic Games

    NASA Astrophysics Data System (ADS)

    Zhang, Y.; Smith, J. A.; Michel, A. P.; Baeck, M. L.; Wang, Z.; Fast, J. D.; Gmachl, C.

    2009-12-01

    The 2008 Summer Olympic Games focused attention on the air quality of Beijing, China, especially through emission reduction measures designed to improve air quality for the 2008 Games. The Quantum Cascade Laser Open-Path System (QCLOPS) is a mid-infrared laser absorption spectrometer that uses a tunable