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All sourcesNASA NTRSDOE OSTI
NASA NTRS1998

The Applicability of Jet-Shear-Layer Mixing and Effervescent Atomization for Low-NO(x) Combustors

An investigation has been conducted to develop appropriate technologies for a low-NO(x), liquid-fueled combustor. The combustor incorporates an effervescent atomizer used to inject fuel into a premixing duct. Only a fraction of the combustion air is used in the premixing process. This fuel-rich mixture is introduced into the remaining combustion air by a rapid jet-shear-layer mixing process involving radial fuel-air jets impinging on axial air jets in the primary combustion zone. Computational modeling was used as a tool to facilitate a parametric analysis appropriate to the design of an optimum low-NO(x) combustor. A number of combustor configurations were studied to assess the key combustor technologies and to validate the three-dimensional modeling code. The results from the experimental testing and computational analysis indicate a low-NO(x) potential for the jet-shear-layer combustor. Key features found to affect NOx emissions are the primary combustion zone fuel-air ratio, the number of axial and radial jets, the aspect ratio and radial location of the axial air jets, and the radial jet inlet hole diameter. Each of these key parameters exhibits a low-NO(x) point from which an optimized combustor was developed Also demonstrated was the feasibility of utilizing an effervescent atomizer for combustor application. Further developments in the jet-shear-layer mixing scheme and effervescent atomizer design promise even lower NO(x) with high combustion efficiency.

Colantonio, R. O.↗
NASA NTRS1999

An Evaluation of Aircraft Emissions Inventory Methodology by Comparisons with Reported Airline Data

This report provides results of work done to evaluate the calculation methodology used in generating aircraft emissions inventories. Results from the inventory calculation methodology are compared to actual fuel consumption data. Results are also presented that show the sensitivity of calculated emissions to aircraft payload factors. Comparisons of departures made, ground track miles flown and total fuel consumed by selected air carriers were made between U.S. Dept. of Transportation (DOT) Form 41 data reported for 1992 and results of simplified aircraft emissions inventory calculations. These comparisons provide an indication of the magnitude of error that may be present in aircraft emissions inventories. To determine some of the factors responsible for the errors quantified in the DOT Form 41 analysis, a comparative study of in-flight fuel flow data for a specific operator's 747-400 fleet was conducted. Fuel consumption differences between the studied aircraft and the inventory calculation results may be attributable to several factors. Among these are longer flight times, greater actual aircraft weight and performance deterioration effects for the in-service aircraft. Results of a parametric study on the variation in fuel use and NOx emissions as a function of aircraft payload for different aircraft types are also presented.

Daggett, D. L.↗
NASA NTRS1999

The Effect of Air Preheat at Atmospheric Pressure on the Formation of NO(x) in the Quick-Mix Sections of an Axially Staged Combustor

The Rich-burn/Quick-mix/Lean-burn (RQL) combustor concept has been proposed to minimize the formation of nitrogen oxides (NO(x)) in gas turbine systems. The success of this combustor strategy is dependent upon the efficiency of the mixing section bridging the fuel-rich and fuel-lean stages. Note that although these results were obtained from an experiment designed to study an RQL mixer, the link between mixing and NOx signatures is considerably broader than this application, in that the need to understand this link exists in most advanced combustors. The experiment reported herein was designed to study the effects of inlet air temperature on NO(x) formation in a mixing section. The results indicate that NO(x) emission is increased for all preheated cases compared to non-preheated cases. When comparing the various mixing modules, the affect of jet penetration is important, as this determines where NO(x) concentrations peak, and affects overall NO(x) production. Although jet air comprises 70 percent of the total airflow, the impact that jet air preheat has on overall NO(x) emissions is small compared to preheating both main and jet air flow.

Vardakas, M. A.↗
NASA NTRS2000

Lightning Imaging Sensor for the International Space Station

A Lightning Imaging Sensor (LIS) is proposed for flight on the International Space Station (ISS) platform to conduct scientific research support of the Earth Science Enterprise (ESE). The LIS, identical to one being flown on the Tropical Rainfall Measuring Mission (TRMM) optically detects lightning flashes that occur within its field-of-view during both day and night conditions with storm scale resolution and a high, uniform detection efficiency. The ISS, with an orbital inclination of 51.6 deg, will extend the measurements from TRMM into the important mid-latitudinal regions of the Earth. The lightning measurements from LIS support important ESE science objectives including increased knowledge of the amount, distribution, and variability of deep convection and natural sources and sinks of key trace gases (e.g., NOx) on a global scale. A space-qualified LIS instrument built as a spare for the TRMM mission is available for integration onto the external truss of the ISS keeping the overall mission costs low. The LIS, which is divided into a sensor assembly and the electronics unit, weighs approximately 20 kg, consumes less than 25 W of power, and generates a telemetry data rate of only 6 kb/s.

Christian, Hugh J.↗
NASA NTRS1997

Modeling and Data Analysis of SONEX Observations

Primary focus of the study is on the sources, photochemistry and transport of reactive nitrogen species, O3, as well as other O3 precursors such as NMHC and CO. Major objectives are: (1) Identify the major sources of NO(x) and quantify the contribution of each source to the NO(x) distribution in the free troposphere, particularly in the upper troposphere. (2) Understand the odd hydrogen photochemistry and the recycling of NO(x) in the free troposphere. (3) Evaluate the photochemical production and destruction of O3. A combination of modeling and data analysis/interpretation approach is used. We use a three-dimensional model and a box model to simulate, analyze, and interpret the observations. Both models are needed because they are complementary and each has its advantages and limitations. Proven analytical techniques, including correlation of NOx with various tracers and with different air masses, are applied to both observations and model results to deduce useful information toward accomplishing the objectives. In addition, the SONEX observations are compared and analyzed in a systematic way against other airborne experiments conducted over remote atmosphere, especially those from NASA GTE experiments, AASE 1 and 2, and SUCCESS.

Liu, Shaw C.↗
NASA NTRS2000

Airborne Measurements of Nitric Oxide, Nitrogen Dioxide, Ozone, and Total Reactive Nitrogen During the NASA Global Tropospheric Experiment

Fabrication of the University of Michigan Multichannel Chemiluminescence Instrument (UMMCI) was completed in early 1996 and the instrument participated in test flights on the NASA P3B at Wallops Island prior to integration and deployment for the PEM- Tropics A Mission. The UMMCI consists of 4 channels for simultaneous measurements of ozone and NO with the option for measurements of NO2 and NOy (total reactive nitrogen) when converters are placed upstream of the NO channels. Each NO channel consists of a zeroing volume and reaction vessel, while the ozone channel consists of an ozone catalyst (or scrubber) trap that is not in line with the reaction vessel. The detectors in all for channels are Hamamatsu photomultiplier tubes, which are followed by pulse amplifier discriminators on the NO channels and an electrometer on the ozone channel. Schematics of the Detector Module and NOx/03 Probe Insert and Diagrams of the Control and Data System, the Power and Ground System, the Gas Flow System, and the Calibration System Flow are attached. Intercomparisons were conducted with G. Gregory, NASA/Langley, during the test flights (following prior calibration of the ozone generator/calibrators at the Wallops Long-Path Absorption facility). Initial test results appeared to be reasonable, and instrument characterization studies proceeded for the ozone channel and the 3 NO channels until deployment for integration for the PEM-Tropics Mission. Ozone data was obtained for Flights #4, and 6-2 1, and finalized data was submitted to the PEM-Tropics Data Archive and to the Science Team during the April 1997 Data Workshop. Although it initially appeared that the instrument sensitivity varied, subsequent tests showed that this was the fault of a leak in the ozone calibrator. In fact; the instrument sensitivity has not been observed to vary in a large number of tests over the years since the PEM-Tropics mission. We have, therefore, a very high degree of confidence in the O3 data that we submitted. NO data was obtained for all flights except the mission out of Christmas Island and the subsequent return to Hawaii, during which time the NO channels were contaminated with back-flushing pure NO from the O3 channel. The NO channels were found to suffer from a varying artifact (7 - 22 pptv) which made the instrument's results unreliable for the marine boundary layer portions of the missions (where conditions were extremely clean with NO typically < 2 pptv and O3 only 8 ppbv). Nonetheless, the NO values were an upper limit and were quite useful in identifying pollution layers and outflow from the Latin American Continent. NO data was submitted to the archive for all flights during which data was obtained. Ozone data from the P3B was among the results presented in several peer-reviewed publications. Notably, the ozone data supported the first published finding of evidence for the occurrence of aerosol nucleation in the marine boundary layer. As well, the ozone data was utilized in a treatment of the wavenumber spectra of winds, temperature and trace gases and to demonstrate the occurrence of layering as observed by the P3B during PEM-Tropics A . O3 and NO data were used in an assessment of the impact of southern hemispheric biomass burning, and in the role of NOx and O3 in HOx photochemistry during the PEM Tropics A mission. These data, along with other species measured during PEM-Tropics A, have also been employed in the generation of climatologies for tropospheric ozone and its precursors by the PI's research group.

Carroll, Mary Anne↗
NASA NTRS2001

Impact of Ship Emissions on Marine Boundary Layer NO(x) and SO2 Distributions over the Pacific Basin

The impact of ship emissions on marine boundary layer (MBL) NO(x) and SO2 levels over the Pacific Ocean has been explored by comparing predictions (with and without ships) from a global chemical transport model (GCTM) against compiled airborne observations of MBL NO(x) and SO2. For latitudes above 15 N, which define that part of the Pacific having the heaviest shipping, this analysis revealed significant model over prediction for NOx and a modest under prediction for SO2 when ship emissions were considered. Possible reasons for the difference in NO(x) and SO2 were explored using a full-chemistry box model. These results revealed that for an actual plume setting the NO(x) lifetime could be greatly shortened by chemical processes promoted by ship plume emissions themselves. Similar chemical behavior was not found for SO2.

Davis, D. D.↗
NASA NTRS2001

Sources, Sinks, and the Distribution of OH in the Lower Stratosphere

Extensive measurement campaigns by the NASA ER-2 research aircraft have obtained a nearly pole-to-pole database of the species that control HOx (OH + HO2) chemistry. The wide dynamic range of these in situ measurements provides an opportunity to demonstrate empirically the mechanisms that control the HOx system. Measurements in the lower stratosphere show a remarkably tight correlation of OH concentration with the solar zenith angle (SZA). This correlation is nearly invariant over latitudes ranging from 70 S to 90 N and all seasons. An analysis of the production and loss of HOx in terms of the rate determining steps of reaction sequences developed by Johnston and Podolske and Johnston and Kinnison is used to clarify the behavior of the system and to directly test our understanding of the system with observations. Calculations using in situ measurements show that the production rate of HOx is proportional to O3 and ultraviolet radiation flux. The loss rate is proportional to the concentration and the partitioning of NOy (reactive nitrogen) and the concentration of HO2. In the absence of heterogeneous reactions, the partitioning of NOy is controlled by O3 and NOx and the concentration of HO2 is controlled by NOy and O3, so that the removal rate of OH is buffered against changes in the correlation of O3 and NOy. The heterogeneous conversion of NO2 to HNO3 is not an important net source of HO, because production and removal sequences are nearly balanced. Changes in NOy partitioning resulting from heterogeneous chemistry have a large effect on the loss rates of HOx, but little or no impact on the measured abundance of OH. The enhanced loss rates at high NO2/HNO3 are offset in the data set examined here by enhanced production rates resulting from increased photolysis rates resulting from the decreased O3 column above the ER-2.

Hanisco, T. F.↗
NASA NTRS1999

The Coupling of ClONO2, ClO, and NO2 in the Lower Stratosphere From in Situ Observations Using the NASA ER-2 Aircraft

The first in situ measurements of ClONO2 in the lower stratosphere, acquired using the NASA ER-2 aircraft during the Polar Ozone Loss in the Arctic Region in Summer (POLARIS) mission, are combined with simultaneous measurements of ClO, NO2, temperature, pressure, and the calculated photolysis rate coefficient (J(sub ClONO2)) to examine the balance between production and loss of ClONO2. The observations demonstrate the ClONO2 photochemical steady state measurement, [ClONO2](sup PSS) = k[ClO][No2]/J(sub ClONO2), is in good agreement with the direct measurement, [ClONO2](sup MEAS). For the bulk of the data (80%), where T > 220 K and latitudes > 45 N, [ClONO2](sup PPS) = 1.15 +/- 0.36(1-sigma)[ClONO2](sup MEAS), while for T< 220 K and latitudes < 45 N, the result is somewhat less at 1.01 +/- 0.30. The cause of the temperature and/or latitude trend is unidentified. These results are independent of solar zenith angle and air density, thus there is no evidence in support of a pressure-dependent quantum yield for photodissociation of ClONO2 at wavelengths > 300 nm. These measurements confirm the mechanism by which active nitrogen (NOx = NO + NO2) controls the abundance of active chlorine (Clx = ClO + Cl) in the stratosphere.

Stimpfle, R. E.↗
NASA NTRS1999

Nitrogen Species in the Post-Pinatubo Stratosphere: Model Analysis Utilizing UARS Measurements

We present an analysis of the impact of heterogeneous chemistry on the partitioning of nitrogen species measured by the Upper Atmosphere Research Satellite (UARS) instruments. The UARS measurements utilized include N2O, HNO3, and ClONO2 from the cryogenic limb array etalon spectrometer (CLAES), version 7 (v.7), and temperature, methane, ozone, H2O, HCl, NO and NO2 from the halogen occultation experiment (HALOE), version 18. The analysis is carried out for the UARS data obtained between January 1992 and September 1994 in the 100-to 1-mbar (approx. 17-47 km) altitude range and over 10 degrees latitude bins from 70 S to 70 N. The spatiotemporal evolution of aerosol surface area density (SAD) is adopted from analysis of the Stratospheric Aerosol and Gas Experiment (SAGE) II data. A diurnal steady state photochemical box model, constrained by the temperature, ozone, H2O, CH4, aerosol SAD, and columns of O2 and O3 above the point of interest, has been used as the main tool to analyze these data. Total inorganic nitrogen (NOy) is obtained by three different methods: (1) as a sum of the UARS-measured NO, NO2, HNO3, and ClONO2; (2) from the N2O-NOy correlation, and (3) from the CH4-NOy correlation. To validate our current understanding of stratospheric heterogeneous chemistry for post-Pinatubo conditions, the model-calculated monthly averaged NOx/NOy ratios and the NO, NO2, and HNO3 profiles are compared with the UARS-derived data. In general, the UARS-constrained box model captures the main features of nitrogen species partitioning in the post-Pinatubo years, such as recovery of NOx after the eruption, their seasonal variability and vertical profiles. However, the model underestimates the NO2 content, particularly in the 30- to 7-mbar (approx.23-32 km) range. Comparisons of the calculated temporal behavior of the partial columns of NO2 and HNO3 and ground-based measurements at 45 S and 45 N are also presented. Our analysis indicates that ground-based and HALOE v.18 measurements of the NO2 vertical columns are consistent within the range of their uncertainties and are systematically higher (up to 50%) than the model results at midlatitudes in both hemispheres. Reasonable agreement is obtained for HNO3 columns at 45 S, suggesting some problems with nitrogen species partitioning in the model. Outstanding uncertainties are discussed.

Danilin, Michael Y.↗
NASA NTRS2000

Controlling Microbial Byproducts using Model-Based Substrate Monitoring and Control Strategies

We have developed a computer-controlled bioreactor system to study various aspects of microbially-mediated nitrogen cycling. The system has been used to investigate methods for controlling microbial denitrification (the dissimilatory reduction of nitrate to N2O and N2) in hydroponic plant growth chambers. Such chambers are key elements of advanced life support systems being designed for use on long duration space missions, but nitrogen use efficiency in them is reduced by denitrification. Control software architecture was designed which permits the heterogeneous control of system hardware using traditional feedback control, and quantitative and qualitative models of various system features. Model-based feed forward control entails prediction of future systems in states and automated regulation of system parameters to achieve desired and avoid undesirable system states. A bacterial growth rate model based on the classic Monod model of saturation kinetics was used to evaluate the response of several individual denitrifying species to varying environmental conditions. The system and models are now being applied to mixed microbial communities harvested from the root zone of a hydroponic growth chamber. The use of a modified Monod organism interaction model was evaluated as a means of achieving more accurate description of the dynamic behavior of the communities. A minimum variance parameter estimation routine was also' used to calibrate the constant parameters in the model by iterative evaluation of substrate (nitrate) uptake and growth kinetics. This representation of processes and interactions aids in the formulation of control laws. The feed forward control strategy being developed will increase system autonomy, reduce crew intervention and limit the accumulation of undesirable waste products (NOx).

Smernoff, David T.↗
NASA NTRS2001

Chemistry-Climate Interactions in the GISS GCM: Tropospheric Chemistry Model Description and Evaluation - Part 1

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 than 0.8 W/sq m are seen over large areas of the United States, Southern Europe, North Africa, the Middle East, Central Asia, and the Arctic. Radiative forcing is greater than 1.5 W/sq m over parts of these areas during Northern summer Though there are local differences, the radiative forcing is overall in good agreement with the results of other modeling studies in both its magnitude and spatial distribution, demonstrating that the simplified chemistry is adequate for climate studies.

Shindell, Drew T.↗
NASA NTRS2001

Innovative Airbreathing Propulsion Concepts for Access to Space

This paper will present technologies and concepts for novel aeropropulsion systems. These technologies will enhance the safety of operations, reduce life cycle costs, and contribute to reduced costs of air travel and access to space. One of the goals of the NASA program is to reduce the carbon-dioxide emissions of aircraft engines. Engine concepts that use highly efficient fuel cell/electric drive technologies in hydrogen-fueled engines will be presented in the proposed paper. Carbon-dioxide emissions will be eliminated by replacing hydrocarbon fuel with hydrogen, and reduce NOx emissions through better combustion process control. A revolutionary exoskeletal engine concept, in which the engine drum is rotated, will be shown. This concept has the potential to allow a propulsion system that can be used for subsonic through hypersonic flight. Dual fan concepts that have ultra-high bypass ratios, low noise, and low drag will be presented. Flow-controlled turbofans and control-configured turbofans also will be discussed. To increase efficiency, a system of microengines distributed along lifting surfaces and on the fuselage is being investigated. This concept will be presented in the paper. Small propulsion systems for affordable, safe personal transportation vehicles will be discussed. These low-oil/oilless systems use technologies that enable significant cost and weight reductions. Pulse detonation engine-based hybrid-cycle and combined-cycle propulsion systems for aviation and space access will be presented.

Whitlow, Jr., Woodrow↗
NASA NTRS2001

Sources of Variability in the Stratospheric Column of Nitrogen Dioxide

Instruments such as the Global Ozone Monitoring Experiment (GOME, on the European Remote Sensing Satellite (ERS-2), launched 1995), the Scanning Imaging Absorption Spectrometer for Atmospheric Chartography (SCIAMACHY, on ENVISAT, to be launched July 2001) and the Ozone Monitoring Instrument (OMI on EOS Aura, to be launched 2003) make measurements of the total column of NO2. There is interest in separating the stratospheric and tropospheric contributions to the column, as the tropospheric column provides a measure of pollution. We are using a 3D chemistry and transport model driven by winds from the Goddard Space Flight Center Data Assimilation System to examine variability in the stratospheric NO2 column. Model results for NOx = NO + NO2 + 2N2O5 will be shown to compare well with sunset observations from the Halogen Occultation Experiment on the Upper Atmosphere Research Satellite, and to exhibit similar temporal and spatial dependence. Partitioning between NO, NO2, and N2O5 is also shown to compare well with observations. This good agreement supports the use of simulated fields in the stratosphere to derive the tropospheric column from the total column. Preliminary comparisons of the tropospheric column with model simulations for the troposphere will also be shown.

Douglass, Anne↗
NASA NTRS2001

The Future of Satellite-based Lightning Detection

The future of satellite-based optical lightning detection, beyond the end of the current TRMM mission, is discussed. Opportunities for new low-earth orbit missions are reviewed. The potential for geostationary observations is significant; such observations provide order-of-magnitude gains in sampling and data efficiency over existing satellite convective observations. The feasibility and performance (resolution, sensitivity) of geostationary measurements using current technology is discussed. In addition to direct and continuous hemispheric observation of lighting, geostationary measurements have the potential (through data assimilation) to dramatically improve short and medium range forecasts, offering benefits to prediction of NOx productions and/or vertical transport.

Bocippio, Dennis J.↗
NASA NTRS2002

The Role of Turbulence in Chemical and Dynamical Processes in the Near-Field Wake of Subsonic Aircraft

During this grant, covering the period from September 1998 to December 2001, we continued the investigation of the role of turbulent mixing in the wake of subsonic aircraft initiated in 1994 for NASA's Atmospheric Effects of Aviation Project. The goal of the research has been to provide sufficient understanding and quantitative analytical capability to assess the dynamical, chemical, and microphysical interactions in the near-field wake that have the greatest potential to influence the global atmospheric impact of the projected fleet of subsonic aircraft. Through large-eddy simulations we have shown that turbulence in the early wake dynamics can have a strong effect on both the ice microphysics of contrail evolution and on wake chemistry. The wake vortex dynamics are the primary determinant of the vertical extent of the contrail; this together with the local wind shear largely determines the horizontal extent. The fraction of the initial ice crystals surviving the wake vortex dynamics, their spatial distribution, and the ice mass distribution are all sensitive to the aircraft type, assumed initial ice crystal number, and ambient humidity and turbulence conditions. Our model indicates that there is a significant range of conditions for which a smaller aircraft such as a B737 produces as significant a persistent contrail as a larger aircraft such as a B747, even though the latter consumes almost five times as much fuel. Large-eddy simulations of the near wake of a B757 provided a fine-grained chemical-dynamical representation of simplified NOx - HOx chemistry in wakes of ages from a few seconds to several minutes. By sampling the simulated data in a manner similar to that of in situ aircraft measurements it was possible to provide a likely explanation for a puzzle uncovered in the 1996 SUCCESS flight measurements of OH and HO2 The results illustrate the importance of considering fluid dynamics effects in interpreting chemistry results when mixing rates and species fluctuations are large, and demonstrate the feasibility of using 3D unsteady LES with coupled chemistry to study such phenomena.

Lewellen, D. C.↗
NASA NTRS1996

Subsonic Aircraft Soot: A Tracer Documenting Stratospheric Vertical Mixing and Barriers to Inter-Hemispheric Exchanges

Pole-to-pole variability of soot aerosol from subsonic aircraft is evidence of two important aspects of stratospheric transport. Vertical transport to 20 km pressure altitude from flight levels near 10-12 km cannot be explained by isentropic mixing. Instead, lofting in the tropics is a possibility. A strong meridional gradient implies that stratospheric soot aerosol residence time is shorter than are mixing times between the hemispheres. Therefore, little if any of exhaust constituents (with residence times similar to that of aircraft soot aerosol), emitted in heavily traveled flight corridors in northern mid-latitudes by a future supersonic fleet, would be transported to the southern hemisphere. However, a significant fraction of NOx could be lofted to altitudes above flight levels where it would dominate ozone depletion.

Pueschel, Rudolf F.↗
NASA NTRS1995

Minimum Energy Pathways for Chemical Reactions

Computed potential energy surfaces are often required for computation of such parameters as rate constants as a function of temperature, product branching ratios, and other detailed properties. We have found that computation of the stationary points/reaction pathways using CASSCF/derivative methods, followed by use of the internally contracted CI method to obtain accurate energetics, gives useful results for a number of chemically important systems. The talk will focus on a number of applications to reactions leading to NOx and soot formation in hydrocarbon combustion.

Walch, S. P.↗