Correlating electronic nose sensor response for air-quality monitoring: an experimental and modeling study
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electronic nose polymer-carbon composite molecular↗
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An experimental, theoretical, and kinetic modeling study of post-flame oxidation of ammonia
The post -flame oxidation rate of ammonia was investigated in a novel atmospheric pressure flow reactor at temperatures of 1280 ± 16 K and as a function of residence time and mixture composition (1-10% O 2 , dry and moist). The experimental results, as well as selected data from literature, were analyzed using an updated detailed chemical kinetic model. The medium temperature, very lean conditions enhance the importance of reactions of the nitroxyl (HNO) intermediate. High-level theory was used to calculate the rate constant for HNO + NH 2 , indicating that this step is significantly faster than values used in literature. Furthermore, a trajectory based approach was used to determine collision efficiencies for selected bath gases for HNO + M. The experimental results show that the NH 3 oxidation rate increases with temperature and O 2 concentration, while the presence of water vapor slightly inhibits reaction. Formation of NO and N 2 O was strongly promoted at higher levels of O 2 . Modeling results agreed well with the measurements, except at the lowest level of O 2 . The predicted oxidation rate of NH 3 was shown to result from a delicate balance between chain branching and terminating steps involving NH 2 , H 2 NO, and HNO. Recent theoretical work on reactions of these species by Klippenstein and coworkers and Stagni et al. was instrumental in improving modeling predictions. After initiation, NO reached a pseudo -steady-state level, where the pathways to NO were largely balanced by the NH 2 + NO reaction. Nitric oxide was partly oxidized to NO 2 , with the NH 2 + NO 2 reaction responsible for most of the N 2 O formation. Novelty and significance statement: This study provides the first detailed kinetic analysis of the lean postflame oxidation of ammonia, based on time -resolved flow reactor data in a novel reactor. In addition to the post -flame oxidation rate of ammonia, data for formation of NO and N 2 O were compared with modeling predictions. The medium temperature, very lean conditions enhance the importance of reactions of the HNO and H 2 NO intermediates. Inclusion in the model of results from recent high-level theoretical work, including present calculations for HNO + NH 2 and HNO + M, was crucial for capturing the observed behavior. It is argued that the post -initiation steady-state NH 3 oxidation rates constitute important data for model validation, along with ignition delays and laminar flame speeds.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
A Modeling Study of the Latitudinal Variations in the Nighttime Plasma Temperatures of the Equatorial Topside Ionosphere During Northern Winter at Solar Maximum
Latitudinal variations in the nighttime plasma temperatures of the equatorial topside ionosphere during northern winter at solar maximum have been examined by using values modelled by SUPIM (Sheffield University Plasmasphere Ionosphere Model) and observations made by the DMSP F10 satellite at 21.00 LT near 800 km altitude. The modelled values confirm that the crests observed near 15 deg latitude in the winter hemisphere are due to adiabatic heating and the troughs observed near the magnetic equator are due to adiabatic cooling as plasma is transported along the magnetic field lines from the summer hemisphere to the winter hemisphere. The modelled values also confirm that the interhemispheric plasma transport needed to produce the required adiabatic heating/cooling can be induced by F-region neutral winds. It is shown that the longitudinal variations in the observed troughs and crests arise mainly from the longitudinal variations in the magnetic meridional wind. At longitudes where the magnetic declination angle is positive the eastward geographic zonal wind combines with the northward (summer hemisphere to winter hemisphere) geographic meridional wind to enhance the northward magnetic meridional wind. This leads to deeper troughs and enhanced crests. At longitudes where the magnetic declination angle is negative the eastward geographic zonal wind opposes the northward geographic meridional wind and the trough depth and crest values are reduced. The characteristic features of the troughs and crests depend, in a complicated manner, on the field-aligned flow of plasma, thermal conduction, and inter-gas heat transfer. At the latitudes of the troughs/crests, the low/high plasma temperatures lead to increased/decreased plasma concentrations.
Bailey, G. J.↗
Observational and modeling study of the maintenance of short-term subtropical wind maxima in the Southern Hemisphere during SOP-1, FGGE
The findings of the earlier observational work of Hurrel and Vincent (1990) are substantiated using a recent version of the Goddard Laboratory for Atmospheres fourth-order general circulation model. The observed heating and subtropical zonal flow structure over the South Pacific is reproduced by a control integration with full model physics, for the period of 6-20 January 1979. A subtropical westerly maximum observed over the central South Pacific is found to be highly correlated to enhancements of poleward-moving divergent outflow from tropical heat sources. The divergent meridional flow accounted for much of the total ageostrophic meridional wind in the Southern Hemisphere subtropics, and, consequently, resulted in strong Coriolis accelerations in the entrance regions westerly maxima.
Hurrell, James W.↗
Model study of atmospheric transport using carbon 14 and strontium 90 as inert tracers
The observed excess carbon 14 in the atmosphere from 1963 to 1970 provides unique, but limited, data up to an altitude of about 35 km for testing the air motions calculated by 11 multidimensional atmospheric models. Strontium 90 measurements in the atmosphere from 1964 to mid-1967 provide data that have more latitude coverage than those of carbon 14 and are useful for testing combined models of air motions and aerosol settling. Model calculations for carbon 14 begin at October 1963, 9 months after the conclusion of the nuclear bomb tests; the initial conditions for the calculations are derived by three methods, each of which agrees fairly well with measured carbon 14 in October 1963 and each of which has widely different values in regions of the stratosphere where there were no carbon 14 measurements. The model results are compared to the stratospheric measurements, not as if the observed data were absolute standards, but in an effort to obtain new insight about the models and about the atmosphere. The measured carbon 14 vertical profiles at 31 deg N are qualitatively different from all of the models; the measured vertical profiles show a maximum mixing ratio in the altitude range of 20 to 25 km from October 1963 through July 1966, but all modeled profiles show mixing ratio maxima that increase in altitude from 20 km in October 1963 to greater than 40 km by April 1966. Both carbon 14 and strontium 90 data indicate that the models differ substantially among themselves with respect to stratosphere-troposphere exchange rate, but the modeled carbon 14 stratospheric residence times indicate that differences among the models are small with respect to transport rate between the middle stratosphere and the lower stratosphere. Strontium 90 data indicate that aerosol settling is important up to at least 35 km altitude. Relative to the measurements, about three quarters of the models transport carbon 14 from the lower stratosphere to the troposphere too rapidly, and all models with all three sets of initial conditions appear to sweep carbon 14 out of the midstratosphere (above 28 km) much more slowly than was observed from 1963 to 1970. Atmospheric dynamicists should seriously consider that the carbon 14 measurements imply with respect to advection in the midstratosphere.
Kinnison, D. E.↗
Variability and Predictability of Land-Atmosphere Interactions: Observational and Modeling Studies
The overall goal of this project is to increase our understanding of seasonal to interannual variability and predictability of atmosphere-land interactions. The project objectives are to: 1. Document the low frequency variability in land surface features and associated water and energy cycles from general circulation models (GCMs), observations and reanalysis products. 2. Determine what relatively wet and dry years have in common on a region-by-region basis and then examine the physical mechanisms that may account for a significant portion of the variability. 3. Develop GCM experiments to examine the hypothesis that better knowledge of the land surface enhances long range predictability. This investigation is aimed at evaluating and predicting seasonal to interannual variability for selected regions emphasizing the role of land-atmosphere interactions. Of particular interest are the relationships between large, regional and local scales and how they interact to account for seasonal and interannual variability, including extreme events such as droughts and floods. North and South America, including the Global Energy and Water Cycle Experiment Continental International Project (GEWEX GCIP), MacKenzie, and LBA basins, are currently being emphasized. We plan to ultimately generalize and synthesize to other land regions across the globe, especially those pertinent to other GEWEX projects.
Roads, John↗
Two-dimensional model studies of the effect of supersonic aircraft operations on the stratospheric ozone content
For a fleet of 250 aircraft, the change in the ozone column is predicted to be very close to zero; in fact, the ozone overburden may actually increase as a result of show that above 25 to 30 km the ozone abundance decreases via catalytic destruction, but at lower heights it increases, mainly as a result of coupling with odd hydrogen species. Water vapor released in the engine exhaust is predicted to cause ozone decreases; for the hypothetical engines used in the study, the total column ozone changes due to water vapor emission largely offset the predicted ozone increases due to NOx emission. The actual effect of water vapor may be less than calculated because present models do not include thermal feedback. Feedback refers to the cooling effect of additional water vapor that would tend to slow the NOx reactions which destroy ozone.
Whitten, R. C.↗
A simulation-based model studying monoethanolamine and aprotic heterocyclic anion ionic liquid (AHA-IL) mixtures for carbon capture
Capturing of waste CO 2 , particularly from large industrial point sources, is necessary for either permanent storage or CO 2 utilization. Amine solvents used for carbon capture have certain drawbacks, particularly the high energy required by the reboiler for solvent regeneration and degradation of the amine with absorption/regeneration cycling. These challenges may be overcome using ionic liquids (ILs) that can be tailored for operating under typical flue gas stream conditions (8–10% CO 2 , 18–20% H 2 O, 2–3% O 2 , and 67–72% N 2 ). ILs, however, oftentimes suffer from high viscosities, leading to diffusion limitations when compared to amine solvents. This work models the combinations of aprotic heterocyclic anion ILs (AHA-IL) with monoethanolamine (MEA) and studies the carbon capture effectiveness of these mixtures. Furthermore, this study found that all AHA-IL/MEA mixtures exhibited 32 % lower enthalpy of reaction (compared to MEA) and 64 % lower viscosity (compared to AHA-IL), which are desirable characteristics for CO 2 capture solvents.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Effect of the inversion symmetry breaking on the orbital Hall effect: A model study
The orbital Hall effect (OHE) is the transverse flow of orbital moment in a solid in response to an applied electric field, analogous to the flow of spin moment in the spin Hall effect (SHE). Although the effect has not been directly observed, there is ample indirect evidence for its existence in a number of experiments. Here, we show that the OHE is enhanced in solids with broken inversion symmetry, which may be more suitable to observe the effect. The mechanism of the OHE is fundamentally different in solids with inversion symmetry, where the orbital moment is quenched in the Brillouin zone (BZ), from that in a solid with broken inversion symmetry, where an intrinsic orbital moment is already present, the motion of which under the applied electric field could lead to a robust OHE. Using a tight-binding model Hamiltonian of a simple cubic lattice with two atoms in the unit cell, we study the effect of the inversion symmetry breaking on the OHE. We show that with the increase in the strength of the broken symmetry, the magnitude of the intrinsic orbital moment in the Brillouin zone increases. This, in turn, enhances the orbital Hall conductivity, in particular, the part that is directly proportional to the orbital moment in the BZ, which we call the “noncentrosymmetric contribution.” If the spin-orbit coupling is present, which couples the orbital and spin moments, the OHE leads to the SHE, which also becomes enhanced by the broken inversion symmetry. Furthermore, our work has important implications for experimenters, suggesting that noncentrosymmetric solids may be more suitable for direct observation of the OHE.
36 MATERIALS SCIENCE↗
Kinetic and modeling studies of the mechanism of the dehydrogenation of Mg(BH 4 ) 2 to Mg(B 3 H 8 ) 2
Since its discovery over 15 years ago, the reversible dehydrogenation of Mg(BH 4 ) 2 to Mg(B 3 H 8 ) 2 has remained one of the more intriguing hydrogen-cycling systems. While the mechanism of this reaction has been the subject of a good deal of speculation and computational studies, prior to this work it had not been probed through kinetic studies. Previous reports of the dehydrogenation of Mg(BH 4 ) 2 to Mg(B 3 H 8 ) 2 have not included kinetic studies. The present studies have shown that the dehydrogenation of Mg(BH 4 ) 2 to Mg(B 3 H 8 ) 2 is suppressed by hydrogen pressure indicating that the rate-limiting step in this process involves hydrogen elimination. Computational modeling of kinetic data obtained from monitoring the hydrogen elimination from Mg(BH 4 ) 2 to Mg(B 3 H 8 ) 2 under static vacuum over a range of temperatures supports that the dehydrogenation occurs through a reversible three-step process in which the elimination of hydrogen from the [B 3 H 10 ] − intermediate is rate limiting. A mechanism involving the low energy transfer of neighboring BH3 groups is proposed to account for the formation of [B 3 H 8 ] − at relatively low temperatures.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
A second-order modeling study of confined swirling flow
A numerical study of a confined strong swirling flow is presented. Computations are performed using a differential second-moment closure. The effect of inlet dissipation rate on calculated mean and turbulence fields is investigated. Two pressure-strain models with various model constants are examined to demonstrate their influences on the predicted results. Finally, comparison of the differential second-moment calculation is made with algebraic second-moment results to determine a better suited model for complex swirling flows.
Nikjooy, M.↗
Vertical Structure and Ice Production Processes of Shallow Convective Postfrontal Clouds over the Southern Ocean in MARCUS. Part II: Modeling Study
Abstract Part I of this series presented a detailed overview of postfrontal mixed-phase clouds observed during the Measurements of Aerosols, Radiation, and Clouds over the Southern Ocean (MARCUS) field campaign. In Part II, we focus on a multiday (23–26 February 2018) case with the aim of understanding ice production as well as model sensitivity to ice process parameterizations using the Weather Research and Forecasting (WRF) Model. The control simulation with the Predicted Particle Properties (P3) microphysics scheme underestimates the ice content and overestimates the supercooled liquid water content, contrary to the bias common in global climate models. The simulations targeted at ice production processes show negligible sensitivity to cloud droplet number concentrations. Further, neither increasing ice nuclei particle (INP) concentrations to an unrealistic level nor adjusting it to MARCUS field estimations alone guarantees more ice production in the model. However, the simulated clouds are found to be highly sensitive to the implementation of immersion freezing, the thresholding of condensation/deposition freezing initiation, and the rime splintering process. By increasing immersion freezing of cloud droplets, relaxing thresholds for condensation/deposition freezing, or removing rime splintering thresholds, the model significantly improves its performance in producing ice. The relaxation of the immersion freezing temperature threshold to the observed cloud-top temperature suggests an in-cloud seeder–feeder mechanism. The results of this work call for an increase in observations of INP, especially over the remote Southern Ocean and at relatively high temperatures, and measurements of ice particle size distributions to better constrain ice nucleating processes in models.
Meteorology & Atmospheric Sciences↗
Probing the antiknock effect of anisole through an ignition, speciation and modeling study of its blends with isooctane
In order to unravel the reaction pathways relevant to anisole co-oxidation within a fuel blend, a detailed study of isooctane/anisole blends was performed with the ULille RCM. Ignition delays as well as mole fraction profiles were measured during a two-stage ignition delay using sampling and GC techniques. These results are used to validate a kinetic model developed from ab initio calculations for the most relevant rate constants which included H-atom abstraction reactions from anisole, and reactions on the potential energy surfaces of methoxyphenyl + O 2 and anisyl + O 2 . Pressure dependent rate constants were computed for the methoxyphenyl + O 2 and anisyl + O 2 reactive systems using master equation code analysis. The new kinetic model shows good agreement with the experimental data. Dual brute-force sensitivity analysis was performed, on both first- and second-stages of ignition, allowing the identification of the most important reactions in the prediction of both ignition delays. It was observed that while pure anisole does not show NTC behavior, a 60/40 isooctane/anisole blend displays such behavior, as well as two-stage ignition. This suggests anisole addition may not be as beneficial to knock resistance as expected from its high octane number. The kinetic modeling results demonstrate the importance of H-abstraction reactions both from the methoxy group and from the aryl ring in ortho-position and the addition of the resultant radicals to O2, mostly leading to the formation of polar or non-aromatic products.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
A model study of the diurnal variation of mesospheric O3
Diurnal variation of ozone between 50 to 80 km is studied for both oxygen-only and O-N-H-C atmospheres. The temporal variation of ozone density along the ray path as well as that due to the change in the local zenith angle are included in the model computations. The difference between cases with and without the temporal variation of ozone density, is examined. It is found that the inclusion of this variation reduces the ozone concentration at all altitudes. In addition, the greatest effect on the ozone concentration is during sunrise and sunset.
Wang, P. H.↗
Preferential adsorption of noble gases in zeolitic tuff with variable saturation: A modeling study of counter-intuitive diffusive-adsorptive behavior
Noble gas transport through geologic media has important applications in the prediction and characterization of measured gas signatures related to underground nuclear explosions (UNEs). Retarding processes such as adsorption can cause significant species fractionation of radionuclide gases, which has implications for measured and predicted signatures used to distinguish radioxenon originating from civilian nuclear facilities or from UNEs. Accounting for the effects of variable water saturation in geologic media on tracer transport is one of the most challenging aspects of modeling gas transport because there is no unifying relationship for the associated tortuosity changes between different rock types, and reactive transport processes such as adsorption that are affected by the presence of water likewise behave differently between gas species. In this study, we perform numerical diffusive-adsorptive transport simulations to estimate gas transport parameters associated with bench-scale laboratory diffusion cell experiments measuring breakthrough in zeolitic and non-zeolitic rocks for a gaseous mixture of xenon, krypton, and SF 6 at varying degrees of water saturation (S w ). Counter-intuitive transport behavior was observed in the zeolitic rock experiments whereby breakthrough concentrations were significantly higher when the core was partially saturated (S w = 17 %) than under dry (S w = 0 %) conditions. Breakthrough of xenon was especially retarded in the dry core – likely due to comparatively high affinity of xenon for zeolitic adsorption sites – and estimated effective diffusion coefficients for all gases were approximately an order of magnitude lower than what is predicted by porosity-tortuosity models. We propose the counter-intuitive behavior observed is because water infiltration of zeolite nanopores reduces both the adsorptive capacity of the rock and the tortuosity of connected flow paths. We developed a two-site competitive kinetic Langmuir adsorption reaction for the porous media transport simulator in order to constrain transport parameters within zeolitic tuff, where differential adsorption to zeolite and non-zeolite pores was observed. We determined that liquid saturation-dependent diffusive-adsorptive transport is affected by subtle and at times competing processes that are specific to different gases, which have a significant overall influence on effective transport parameters.
58 GEOSCIENCES↗
A computer modeling study of acetylcholine receptor-ligand interactions
No abstract available
NASA Discipline Number 52-20↗
Relative Contribution of Greenhouse Gases and Ozone Change to Temperature Trends in the Stratosphere: A Chemistry/Climate Model Study
Long-term changes in greenhouse gases, primarily carbon dioxide, are expected to lead to a warming of the troposphere and a cooling of the stratosphere. We examine the cooling of the stratosphere and compare the contributions greenhouse gases and ozone change for the decades between 1980 and 2000. We use 150 years of simulation done with our coupled chemistry/climate model (GEOS 4 GCM with GSFC CTM chemistry) to calculate temperatures and constituents fiom,1950 through 2100. The contributions of greenhouse gases and ozone to temperature change are separated by a time-series analysis using a linear trend term throughout the period to represent the effects of greenhouse gases and an equivalent effective stratospheric chlorine (EESC) term to represent the effects of ozone change. The temperature changes over the 150 years of the simulation are dominated by the changes in greenhouse gases. Over the relatively short period (approx. 20 years) of ozone decline between 1980 and 2000 changes in ozone are competitive with changes in greenhouse gases. The changes in temperature induced by the ozone change are comparable to, but smaller than, those of greenhouse gases in the upper stratosphere (1-3 hPa) at mid latitudes. The ozone term dominates the temperature change near both poles with a negative temperature change below about 3-5 hPa and a positive change above. At mid latitudes in the upper stratosphere and mesosphere (above about 1 hPa) and in the middle stratosphere (3 to 70 ma), the greenhouse has term dominates. From about 70 hPa down to the tropopause at mid latitudes, cooling due to ozone changes is the largest influence on temperature. Over the 150 years of the simulation, the change in greenhouse gases is the most important contributor to temperature change. Ozone caused a perturbation that is expected to reverse over the coming decades. We show a model simulation of the expected temperature change over the next two decades (2006-2026). The simulation shows a crossover between lower atmospheric heating and upper atmospheric cooling that is located at about 90 hPa in the tropics and 30-40 hPa in the polar regions. This results from the combination of continuing increases in greehouse gases and recovery from ozone depletion.
Stolarski, Richard S.↗
Application of TOPEX/Poseidon altimetry measurements to observational and modeling studies of the low-frequency upper ocean mass and heat circulation in the tropical Pacific
The main purpose of the proposed work is to describe the seasonal and interannual variability of the upper ocean mass and heat transport in the tropical Pacific and to understand the mechanisms responsible for these transports. This will be done through a combination of experimental and modeling approaches. Remotely sensed sea level and derived current, observed on the basin scale, will be compared, analyzed, and combined with routine and enhanced in situ measurements of thermal and current field, as well as with model solutions forced by satellite-derived estimates of momentum and heat fluxes. The practical scientific rationale for this work stems from the unique data sets collected by (or easily available to) the investigator's team and from the team members' complementary backgrounds (physical oceanography and meteorology) and expertise (in situ and satellite-observation analysis and numerical ocean modeling).
Picaut, Joel↗