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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 523 records · Page 29
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Multidimensional modeling of non-equilibrium plasma generated by a radio-frequency corona discharge

Low-temperature plasma (LTP) ignition concepts rely on the production of radical and charged species to speed up the onset of combustion in spark-ignition engines. These features are responsible for the superior performance of LTP igniters under extremely dilute combustion operation that is not achievable by conventional spark igniters. Additionally, LTP discharges extend the lifetime of the igniters, due to the avoidance of spark processes. For these reasons, the engine research community and the automotive industry have shown growing interest in this technology in the recent years. As of today, computational fluid-dynamics (CFD) codes typically used by the multi-dimensional engine modeling community do not have reliable models to describe LTP ignition processes. One key missing piece of information is the physical and chemical properties of the plasma and their effect on combustion ignition. Most non-equilibrium plasma simulations reported in literature are based on simplified, canonical geometries, with simple discharge excitation schemes. Here we conduct multi-dimensional modeling of the non-equilibrium plasma generated by an application-relevant radio-frequency (RF) corona discharge in air. Three test cases are simulated, characterized by different environmental pressure levels and peak electrode voltage values at room temperature. Streamer penetration, electron number density, atomic oxygen production, and bulk gas temperature distribution in the first 10 sinusoidal pulses are presented and discussed. This model can be used as a key tool for an in-depth understanding of RF-corona discharge for automotive applications and provides the basis for future implementations of dedicated LTP ignition models in CFD codes.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Probing the low-temperature chemistry of methyl hexanoate: Insights from oxygenate intermediates

Understanding the combustion of methyl esters is crucial to elucidate kinetic pathways and predict combustion parameters, soot yields, and fuel performance of biodiesel, however most kinetic studies of methyl esters have focused on smaller, surrogate model esters. Methyl hexanoate is a larger methyl ester approaching the chain length of methyl esters found in biodiesel and has not received as much research attention as other smaller esters. The purpose of this work is to present the first atmospheric pressure combustion data of methyl hexanoate, CH 3 CH 2 CH 2 CH 2 CH 2 COOCH 3 . Mixtures of 2% methyl hexanoate in O 2 and N 2 are studied using a plug flow reactor at atmospheric pressure, wall temperatures from 573 to 973 K, residence times from roughly 1-2 s., and fuel equivalence ratios of 1, 1.5, and 2. Exhaust gases are analyzed by a gas chromatograph-mass spectrometer system and species mole fractions are presented. Here, the literature model shows satisfactory agreement with the experimental species profiles and improvements for future mechanistic studies are suggested. In particular, this work proposes new unimolecular decomposition pathways of methyl hexanoate to form methanol or methyl acetate. Furthermore, the experiment detected three unsaturated esters that are direct products of the low temperature oxidation chemistry and it provides more insight into branching ratios for the formation of methyl hexanoate radicals and for the decomposition of hydroperoxyalkyl radicals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

effect of ambient pressure on the behavior of single-component fuels in a gasoline multi-hole injector

The injection characteristics of neat ethanol and pure isooctane are studied under different ambient pressure and temperature conditions. Injection underflash-boiling conditions can enhance liquid atomization and evaporation, providing the possibility of improvement in the fuel/air mixing. These superheated conditions often introduce phenomena that are not taken into account in the standard modeling of sprays for engine applications. The present work proposes a numerical investigation of the behavior of Engine Combustion Network's 8-hole spray-G injector, starting at the subcooled nominal condition and reducing the ambient pressure at constant low temperature to reach the flare flash-boiling condition. To initialize the properties of the injected fuel, the flow in the nozzle is simulated with a Eulerian approach, handling the two phases with a mixture model and the phase change, due to cavitation and flash boiling, with the Homogenous Relaxation Model. A map of the mixture's kinematic and thermal behavior is obtained at the interface between the injector and the chamber to initialize the Lagrangian simulations. A literature-based vaporization model is implemented to obtain the proper description of the characteristic features of a multi-hole spray under super-heated conditions, like plume-plume interaction. The numerical representation of the spray is validated in terms of penetration and radial spreading on DBI images, reproducing the light attenuation profiles caused by the presence of the liquid spray. Simulations show that coupled nozzle flow and spray calculations capture the spray morphology and shape better compared to calculations performed without considering the nozzle flow simulation details, especially under flare flash conditions.

Nocivelli, Lorenzo↗
DOE OSTI2023

Core Model Proposal #386: 2023 Hydrogen Update

This proposal includes several updates to the hydrogen system and transportation technologies that were performed between June 2022 and June 2023: hydrogen combustion turbines for backup electricity; updated medium and heavy-duty truck costs; charging infrastructure costs for BEV LDVs; nuclear-hydrogen production update; revision to industrial energy use's hydrogen cogeneration technology; hydrogen emissions and fugitive emissions. It is a follow-up to Core Model Proposal 359.

08 HYDROGEN↗
DOE OSTI2021

Influence of functional groups on low-temperature combustion chemistry of biofuels

Ongoing progress in synthetic biology, metabolic engineering, and catalysis continues to produce a diverse array of advanced biofuels with complex molecular structure and functional groups. In order to integrate biofuels into existing combustion systems, and to optimize the design of next-generation combustion systems, understanding connections between molecular structure and ignition at low-temperature conditions (< 1000 K) remains a priority that is addressed in part using chemical kinetics modeling. The development of predictive models relies on detailed information, derived from experimental and theoretical studies, on molecular structure and chemical reactivity, both of which influence the balance of chain reactions that occur during combustion – propagation, termination, and branching. In broad context, three main categories of reactions affect ignition behavior: (i) initiation reactions that generate a distribution of organic radicals, ; (ii) competing unimolecular decomposition of and bimolecular reaction of with O2; (iii) decomposition mechanisms of peroxy radical adducts (RO), including isomerization via RO ⇌ OOH. Furthermore, all three categories are influenced by functional groups in different ways, which causes a shift in the balance of chain reactions that unfold over complex temperature- and pressure-dependent mechanisms.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Cool flame chemistry of diesel surrogate compounds: n -Decane, 2-methylnonane, 2,7-dimethyloctane, and n -butylcyclohexane

Elucidating the formation of combustion intermediates is crucial to validate reaction pathways, develop reaction mechanisms and examine kinetic modeling predictions. While high-temperature pyrolysis and oxidation intermediates of alkanes have been thoroughly studied, comprehensive analysis of cool flame intermediates from alkane autoxidation is lacking and challenging due to the complexity of intermediate species produced. Here, jet-stirred reactor autoxidation of four C 10 alkanes: n -decane, 2-methylnonane, 2,7-dimethyloctane, and n -butylcyclohexane, as model compounds of diesel fuel, was investigated from 500 to 630 K using synchrotron vacuum ultraviolet photoionization molecular beam mass spectrometry (SVUV-PIMS). Around 100 intermediates were detected for each fuel. The classes of molecular structures present during the autoxidation of the representative paraffinic functional groups in transport fuels, i.e., n -alkanes, branched alkanes, and cycloalkanes were established and were found to be similar from the oxidation of various alkanes. A theoretical approach was applied to estimate the photoionization cross sections of the intermediates with the same carbon skeleton as the reactants, e.g., alkene, alkenyl keto, cyclic ether, dione, keto-hydroperoxide, diketo-hydroperoxide, and keto-dihydroperoxide. These species are indicators of the first, second, and third O 2 addition reactions for the four C 10 hydrocarbons, as well as bimolecular reactions involving keto-hydroperoxides. Chemical kinetic models for the oxidation of these four fuels were examined by comparison against mole fraction of the reactants and final products obtained in additional experiments using gas chromatography analysis, as well as the detailed species pool and mole fractions of aforementioned seven types of intermediates measured by SVUV-PIMS. This works reveals that the models in the literature need to be improved, not only the prediction of the fuel reactivity and final products, but also the reaction network to predict the formation of many previous undetected intermediates.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Particle-Scale Reduction Analysis of CuFeMnO 4 with Hydrogen for Chemical Looping Combustion

In this work CuFeMnO 4 (copper iron manganese oxide) oxygen carrier was characterized using DSC/TGA, in-situ XRD, and SEM-EDS to gain a clear elucidation of the chemical looping combustion (CLC) reactions with H2 which is a component of synthesis gas. A reaction model which best described the experimental TGA reaction data was selected from the analysis. Intrinsic rate of reaction parameters obtained from the study could be used for designing a reactor for scale-up. A model with combined contributions from nucleation and growth model and dimensional phase boundary model was found to exhibit the best correlation with the experimental data. The analysis provided validation of intrinsic reaction rates and other rate parameters.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Comparing gas composition from fast pyrolysis of live foliage measured in bench-scale and fire-scale experiments

Background: Fire models have used pyrolysis data from oxidising and non-oxidising environments for flaming combustion. In wildland fires pyrolysis, flaming and smouldering combustion typically occur in an oxidising environment (the atmosphere). Aims: Using compositional data analysis methods, determine if the composition of pyrolysis gases measured in non-oxidising and ambient (oxidising) atmospheric conditions were similar. Methods: Permanent gases and tars were measured in a fuel-rich (non-oxidising) environment in a flat flame burner (FFB). Permanent and light hydrocarbon gases were measured for the same fuels heated by a fire flame in ambient atmospheric conditions (oxidising environment). Log-ratio balances of the measured gases common to both environments (CO, CO 2 , CH 4 , H 2 , C 6 H 6 O (phenol), and other gases) were examined by principal components analysis (PCA), canonical discriminant analysis (CDA) and permutational multivariate analysis of variance (PERMANOVA). Key results: Mean composition changed between the non-oxidising and ambient atmosphere samples. PCA showed that flat flame burner (FFB) samples were tightly clustered and distinct from the ambient atmosphere samples. CDA found that the difference between environments was defined by the CO-CO 2 log-ratio balance. PERMANOVA and pairwise comparisons found FFB samples differed from the ambient atmosphere samples which did not differ from each other. Conclusion: Relative composition of these pyrolysis gases differed between the oxidising and non-oxidising environments. This comparison was one of the first comparisons made between bench-scale and field scale pyrolysis measurements using compositional data analysis. Implications: These results indicate the need for more fundamental research on the early time-dependent pyrolysis of vegetation in the presence of oxygen.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Mathematical Models and Numerical Methods for High-Fidelity Simulation of Ignition of Reactive Mixtures by Nanosecond Plasma Discharges in Realistic Configurations

We present a newly developed framework for the numerical simulation of ignition of reactive mixtures using single or repeated nanosecond discharge pulses. The framework builds upon the AMReX library, using the existing compressible solver PeleC and low-Mach solver PeleLMeX and allowing for adaptive mesh refinement, complex geometries, and execution on next-generation high-performance computing (HPC) systems. High-fidelity elementary models are adopted for weakly-ionised plasma discharges with significant energy deposition, consistent with nanosecond discharge pulses, and then implemented in the solver. The treatment of non-thermal electrons and charged species, thermodynamics of non-equilbrium species, plasma kinetics, limiting time scales, and boundary conditions for charged species are discussed and addressed for computational efficiency. The framework is demonstrated for three relevant applications: single and multi-pulse discharges in air, single pulse ignition of an ethylene/air mixture, and a three-dimensional plasma discharge in air with temperature stratification. The successful application of the framework demonstrates the feasibility of high-fidelity simulation of ignition of air/hydrocarbon mixtures in three-dimensions with multiple discharge pulses.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Feedstock to Function (F2F) v1

The Feedstock to Function (F2F) tool was designed to help scientists and companies explore viable biofuels and bioproducts early in the R&D cycle to support more productive experimentation, while reducing early-stage exploration from months/years to days/weeks (feedstock-to-function.lbl.gov). The tool focuses on using machine learning to predict biomass-derived molecule properties, while evaluating the cost, benefits, and risks of promising molecules for sustainable aviation fuels. The tool successfully predicts (within 15% of experimental values) high-throughput aviation properties for over 10,000 molecules while enabling users to explore new possibilities and opportunities rapidly and effortlessly. It also links to lightweight life-cycle analysis and techno-economic tools for cost and emissions analyses. Predicted molecule properties include melting point, boiling point, flash point, yield sooting index, and heat of combustion. To date, F2F is more expansive and outperforms several other molecule property prediction models while enabling users (scientists, companies, and policy makers) to explore new possibilities and opportunities rapidly and effortlessly. F2F provides the foundation for developing an adaptive computational tool that predicts properties, cost, benefits, and risk of promising new and uncertified alternative jet fuel pathways and their blending effects.

Rapp, Vi↗
DOE OSTI2023

Integrating plant physiology into simulation of fire behavior and effects

Summary Wildfires are a global crisis, but current fire models fail to capture vegetation response to changing climate. With drought and elevated temperature increasing the importance of vegetation dynamics to fire behavior, and the advent of next generation models capable of capturing increasingly complex physical processes, we provide a renewed focus on representation of woody vegetation in fire models. Currently, the most advanced representations of fire behavior and biophysical fire effects are found in distinct classes of fine‐scale models and do not capture variation in live fuel (i.e. living plant) properties. We demonstrate that plant water and carbon dynamics, which influence combustion and heat transfer into the plant and often dictate plant survival, provide the mechanistic linkage between fire behavior and effects. Our conceptual framework linking remotely sensed estimates of plant water and carbon to fine‐scale models of fire behavior and effects could be a critical first step toward improving the fidelity of the coarse scale models that are now relied upon for global fire forecasting. This process‐based approach will be essential to capturing the influence of physiological responses to drought and warming on live fuel conditions, strengthening the science needed to guide fire managers in an uncertain future.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

An Investigation into the Effects of Swirl on the Performance and Emissions of an Opposed-Piston Two-Stroke Engine using Large Eddy Simulations

Opposed-piston two-stroke (OP-2S) engines have the potential to achieve higher thermal efficiency than a conventional four-stroke diesel engine. However, the uniflow scavenging process is difficult to control over a wider range of speed and loads due to its sensitivity to pressure dynamics, port timings, and port design. Specifically, the angle of the intake ports can be used to generate swirl which has implications for open and closed cycle effects. This study proposes an analysis of the effects of port angle on the in-cylinder flow distribution and combustion performance of an OP-2S using computational fluid dynamics engine. Large Eddy Simulation (LES) was used to model turbulence given its ability to predict in-cylinder mixing and cyclic variability. A three-cylinder model was validated to experimental data collected by Achates Power and the grid was verified using an LES quality approach from the literature. The model was used to simulate port angles from 12 to 29 degrees at constant pressure and temperature boundary conditions. Results indicated that the higher bulk swirl ratio generated by larger port angles tends to trap more internal residuals. This effect on the scavenging performance, combined with the larger trapped swirl ratio, also has a significant impact on the combustion performance in a two-stroke engine. It was concluded that there exists a tradeoff of efficiency and emissions that must be considered when increasing the port angle in a uniflow two-stroke engine. 1. Introduction Two-stroke engines were developed in the 1800s and are commonly used in practice today for lightweight power applications such as motorcycles or handheld power tools, as well as large-bore low speed engines for stationary power and marine applications. Two-stroke engines provide the distinct advantage of higher torque/power output but present challenges due to its coupled intake and exhaust process. Four-stroke engines have the benefit of using two full piston strokes to induct intake charge and to expel exhaust gases. Controlling the trapped charge composition in a twostroke engine via a scavenging process is crucial for reliable and efficient engine operation.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2021

Validation of the HyRAM+ physics models for use with propane

The Hydrogen Risk Assessment Model Plus (HyRAM+) toolkit combines quantitative risk assessment with simulations of unignited dispersion, ignited turbulent diffusion flames, and indoor accumulation with delayed ignition of fuels. HyRAM+ is differentiated from HyRAM in that it includes models and leak data for other alternate fuels. The models of the physical phenomena need to be validated for each of the fuels in the toolkit. This report shows the validation for propane which is being used as a surrogate for autogas, which is a mixture of propane and butane and used in internal combustion engines in vehicles. For flame length comparisons, five previously published experiments from peer reviewed journals were used to validate our models. The validation looked at flame lengths and flame widths with respect to different leak diameters, mass flow rates, and source pressures. Most of the sources included more than one set of experimental data, which were collected using different methods (CCD cameras, IR visualization etc.). In general, HyRAM+ overpredicts the flame lengths by around 65%. For heat and radiation models, we compared the heat flux and radiation data reported from two different sources to the values calculated by HyRAM+. For higher mass flow rates, the HyRAM+ calculated flame length results gave a better estimate of what is found in the experiments (65% error), but a higher error (85%) is observed between the HyRAM+ calculated lengths and the experimental flame lengthsfor lower mass flows. Some differences can be attributed to outdoor environmental effects (i.e. wind speed) and uncertainties in jet flame shapes. The propane flame trajectory is predicted for a high Reynolds number case with Re = 12,500 and a low Reynolds number case where Re = 2,000. The Re=12,500 case which is momentum dominated matches well with the experimental flame trajectory, but the agreement for the bouancy driven low Reynolds number case is not as good. Dispersion modeling for unignited propane was also analyzed. We compared the mole fraction, mixture fraction, mean velocity, concentration half width, and inverse mass concentration over an axial distance from different credible journals to the values calculated by HyRAM+. The results display good agreement but generally, HyRAM+ predicts a wider profile for mole fraction and mixture fraction experiments. Overall, HyRAM+’s results are reasonable for predicting the flame length, heat flux, flame trajectory, and dispersion for propane and can be used in risk analyses

08 HYDROGEN↗
DOE OSTI2024

Finite Element Modeling of the Phase Change in Thermally-Grown SiO 2 in SiC Systems for Gas Turbines

The operating lifetimes of SiC-based components in combustion environments are directly linked to the adhesion of the protective environmental barrier coating (EBC) layer. One of the major known failure modes for EBCs is the formation of a thick SiO 2 thermally grown oxide (TGO), which decreases coating adhesion and encourages eventual coating spallation. The effect of the TGO thickness under Yb 2 Si 2 O 7 EBCs on silicon carbide was investigated using finite element models (FEMs) with various interfacial architectures and SiO 2 TGO thicknesses. Further, the FEMs incorporated a user-defined material to simulate the volume contraction of the TGO during the silica phase transformation from β-cristobalite to α-cristobalite upon cooling from the stress-free state at 1350°C to room temperature. Systems with and without a silicon bond coating intermediary layer were assessed. It was shown that the TGO phase transformation stress (1.6–1.7 GPa) dominated the increase in stress in the TGO and EBC layers. Furthermore, it was found that stress increase in the TGO was independent of TGO thickness and interface geometry. These results indicate that stabilization of the TGO to mitigate the phase transformation could dramatically improve the performance of SiC-base components with EBCs.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Experiments and modeling to evaluate global reaction kinetics of three-way catalyst light off for net-zero carbon fuels and selected fuel blends

Internal combustion engine exhaust composition can have a significant impact on the light-off characteristics of CO, NO, and organics in the three-way-catalyst during cold-start. The U.S. Department of Energy’s Co-Optimization of Fuels and Engines initiative was aimed at developing new high-performance fuels, which raises the question of how current three-way-catalysts will perform if the exhaust composition is significantly changed. This work is aimed at quantifying the performance of the catalyst under a variety of different fuel components and mixtures. To this end, a reduced-order model is developed wherein the set of organics examined are placed into molecular groups based on their reactivities and to model each organic within that group with a common kinetic expression. In conclusion, this strategy allows for a first approximation to the light-off characteristics of all organics that fall within that group and to make predictions for fuel blends.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Modeling Low Intensity Fires: Lessons Learned from 2012 RxCADRE

Coupled fire-atmosphere models are increasingly being used to study low-intensity fires, such as those that are used in prescribed fire applications. Thus, the need arises to evaluate these models for their ability to accurately represent fire spread in marginal burning conditions. In this study, wind and fuel data collected during the Prescribed Fire Combustion and Atmospheric Dynamics Research Experiments (RxCADRE) fire campaign were used to generate initial and boundary conditions for coupled fire-atmosphere simulations. We present a novel method to obtain fuels representation at the model grid scale using a combination of imagery, machine learning, and field sampling. Several methods to generate wind input conditions for the model from eight different anemometer measurements are explored. We find a strong sensitivity of fire outcomes to wind inputs. This result highlights the critical need to include variable wind fields as inputs in modeling marginal fire conditions. This work highlights the complexities of comparing physics-based model results against observations, which are more acute in marginal burning conditions, where stronger sensitivities to local variability in wind and fuels drive fire outcomes.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Experimental and fuel-surrogates modeling study of the high-pressure pyrolysis of specialty cetane number fuels: implications for fall-off in ethylene unimolecular dissociation

Single pulse shock tube experiments were conducted at 50 atm nominal pressure and 4 ms nominal reaction time over a temperature range of 900–1800 K, to study the pyrolysis speciation of a multi-component jet fuel, F-24, and six cetane number (CN) specialty fuels - CN30, CN35, CN40, CN45, CN50, and CN55. Gas chromatography (GC) was used to qualitatively and quantitatively analyze the post shock gases. The relationship between the formation of key pyrolysis species and the chemically controlled combustion propensity as reflected by the cetane number of each fuel was examined. A surrogate-based mechanism from the CRECK Modelling Group and chemical-functional group based optimized surrogates (CFGO) were used to simulate the pyrolysis speciation results. The model was able to capture the chemistry of most species except two important pyrolysis intermediates – ethylene and acetylene. Chemical kinetic analyses were performed to identify the important reactions which affect the chemistry of these species; however, the rate parameters of critical reactions were found to be unsuitable for simulating the present high-pressure studies. Here, to address this unsuitability, a theory-based fall-off analysis for three reactions representing the decomposition of ethylene and subsequent formation of acetylene was performed, and these are included in an updated version of the CRECK mechanism. This update resolves discrepancies between the experimental results and simulations for ethylene and acetylene. Reaction flux analyses using the updated surrogate model were also performed to identify the important reaction pathways responsible for the formation of crucial species and to provide an analysis of the chemistry of complex multi-component fuel systems. The fundamental reactions responsible for driving pyrolysis chemistry were greatly influenced by the chemical functional groups present in these fuels. In addition to updating the rate parameters of specific reactions to improve modeling, this study also emphasizes the effectiveness of the fuel-surrogate approach, where surrogates representing the chemical functional group composition of the parent fuel serve as a valuable tool for predicting the combustion chemistry of novel fuels.

Chemical Kinetics↗
DOE OSTI2022

An experimental and kinetic modeling study of the pyrolysis of isoprene, a significant biogenic hydrocarbon in naturally occurring vegetation fires

Isoprene dominates the carbon flux emitted by vegetation and constitutes 40% of non-methane biogenic emissions worldwide. Despite pyrolysis experiments at temperatures above 1000 K showing a link between isoprene combustion and aromatic species formation, comprehensive mechanistic research on isoprene is scarce in the literature. Here, in this work, we carry out an experimental and theoretical study to build, for the first time, a chemical kinetic model describing isoprene pyrolysis. The formation of polycyclic aromatic hydrocarbon (PAH) precursor species, often observed in vegetation fire plumes, is partially explained by isoprene pyrolysis experiments and theoretical modeling. Molecular dynamics (MD) simulations unveil reaction pathways from allylic isoprenyl radicals to allene and cyclopentadiene (CPD) intermediates, two relevant species detected in the experiments. Rate constants for these identified pathways are calculated using variational transition state theory to update the kinetic model, which is validated against single-pulse shock tube (SPST), and jet-stirred reactor (JSR) experimental data in the temperature range of 850–1690 K. The kinetic model presents satisfactory agreement with the SPST experimental data, and a reaction pathway analysis shows that association of propargyl radicals results in benzene formation. The JSR pathway analysis also identifies the prominent reactions for CPD, benzene, styrene, and toluene formation. Our model does not reproduce the CPD experimental profiles, indicating that additional studies are necessary. Overall, our findings advance the understanding of isoprene pyrolysis and its related atmospheric pollutants in naturally occurring vegetation fires where smoldering and oxygen-deficient combustion processes are present.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗