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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 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Field intercomparison of ice nucleation measurements: the Fifth International Workshop on Ice Nucleation Phase 3 (FIN-03)

Abstract. The third phase of the Fifth International Ice Nucleation Workshop (FIN-03) was conducted at the Storm Peak Laboratory in Steamboat Springs, Colorado, in September 2015 to facilitate the intercomparison of instruments measuring ice-nucleating particles (INPs) in the field. Instruments included two online and four offline measurement systems for INPs, which are a subset of those utilized in the laboratory study that comprised the second phase of FIN (FIN-02). The composition of the total aerosols was characterized using the Particle Analysis by Laser Mass Spectrometry (PALMS) and Wideband Integrated Bioaerosol Sensor (WIBS) instruments, and aerosol size distributions were measured by a laser aerosol spectrometer (LAS). The dominant total particle compositions present during FIN-03 were composed of sulfates, organic compounds, and nitrates, as well as particles derived from biomass burning. Mineral-dust-containing particles were ubiquitous throughout and represented 67 % of supermicron particles. Total WIBS fluorescing particle concentrations for particles with diameters of > 0.5 µm were 0.04 ± 0.02 cm−3 (0.1 cm−3 highest; 0.02 cm−3 lowest), typical of the warm season in this region and representing ≈ 9 % of all particles in this size range as a campaign average. The primary focus of FIN-03 was the measurement of INP concentrations via immersion freezing at temperatures > −33 °C. Additionally, some measurements were made in the deposition nucleation regime at these same temperatures, representing one of the first efforts to include both mechanisms within a field campaign. INP concentrations via immersion freezing agreed within factors ranging from nearly 1 to 5 times on average between matched (time and temperature) measurements, and disagreements only rarely exceeded 1 order of magnitude for sampling times coordinated to within 3 h. Comparisons were restricted to temperatures lower than −15 °C due to the limits of detection related to sample volumes and very low INP concentrations. Outliers of up to 2 orders of magnitude occurred between −25 and −18 °C; a better agreement was seen at higher and lower temperatures. Although the 5–10 factor agreement of INP measurements found in FIN-03 aligned with the results of the FIN-02 laboratory comparison phase, giving confidence in progress of this measurement field, this level of agreement still equates to temperature uncertainties of 3.5 to 5 °C that may not be sufficient for numerical cloud modeling applications that utilize INP information. INP activity in the immersion-freezing mode was generally found to be an order of magnitude or more, making it more efficient than in the deposition regime at 95 %–99 % water relative humidity, although this limited data set should be augmented in future efforts. To contextualize the study results, an assessment was made of the composition of INPs during the late-summer to early-fall period of this study inferred through comparison to existing ice nucleation parameterizations and through measurement of the influence of thermal and organic carbon digestion treatments on immersion-freezing ice nucleation activity. Consistent with other studies in continental regions, biological INPs dominated at temperatures of > −20 °C and sometimes colder, while arable dust-like or other organic-influenced INPs were inferred to dominate below −20 °C.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Multiscale assessment of North American terrestrial carbon balance

Abstract. Comparisons of carbon uptake estimates from bottom-up terrestrial biosphere models (TBMs) to top-down atmospheric inversions help assess how well we understand carbon dioxide (CO2) exchange between the atmosphere and terrestrial biosphere. Previous comparisons have shown varying levels of agreement between bottom-up and top-down approaches, but they have almost exclusively focused on large, aggregated scales (e.g., global or continental), providing limited insights into reasons for the mismatches. Here we explore how consistency, defined as the spread in net ecosystem exchange (NEE) estimates within an ensemble of TBMs or inversions, varies with at finer spatial scales ranging from 1∘×1∘ to the continent of North America. We also evaluate how well consistency informs accuracy in overall NEE estimates by filtering models based on their agreement with the variability, magnitude, and seasonality in observed atmospheric CO2 drawdowns or enhancements. We find that TBMs produce more consistent estimates of NEE for most regions and at most scales relative to inversions. Filtering models using atmospheric CO2 metrics causes ensemble spread to decrease substantially for TBMs, but not for inversions. This suggests that ensemble spread is likely not a reliable measure of the uncertainty associated with the North American carbon balance at any spatial scale. Promisingly, applying atmospheric CO2 metrics leads to a set of models with converging flux estimates across TBMs and inversions. Overall, we show that multiscale assessment of the agreement between bottom-up and top-down NEE estimates, aided by regional-scale observational constraints is a promising path towards identifying fine-scale sources of uncertainty and improving both ensemble consistency and accuracy. These findings help refine our understanding of biospheric carbon balance, particularly at scales relevant for informing regional carbon-climate feedbacks.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Snowfall and snow accumulation during the MOSAiC winter and spring seasons

Data from the Multidisciplinary drifting Observatory for the Study of Arctic Climate (MOSAiC) expedition allowed us to investigate the temporal dynamics of snowfall, snow accumulation and erosion in great detail for almost the whole accumulation season (November 2019 to May 2020). We computed cumulative snow water equivalent (SWE) over the sea ice based on snow depth and density retrievals from a SnowMicroPen and approximately weekly measured snow depths along fixed transect paths. We used the derived SWE from the snow cover to compare with precipitation sensors installed during MOSAiC. The data were also compared with ERA5 reanalysis snowfall rates for the drift track. We found an accumulated snow mass of 38 mm SWE between the end of October 2019 and end of April 2020. The initial SWE over first-year ice relative to second-year ice increased from 50 % to 90 % by end of the investigation period. Further, we found that the Vaisala Present Weather Detector 22, an optical precipitation sensor, and installed on a railing on the top deck of research vessel Polarstern, was least affected by blowing snow and showed good agreements with SWE retrievals along the transect. On the contrary, the OTT Pluvio 2 pluviometer and the OTT Parsivel 2 laser disdrometer were largely affected by wind and blowing snow, leading to too high measured precipitation rates. These are largely reduced when eliminating drifting snow periods in the comparison. ERA5 reveals good timing of the snowfall events and good agreement with ground measurements with an overestimation tendency. Retrieved snowfall from the ship-based K a -band ARM zenith radar shows good agreements with SWE of the snow cover and differences comparable to those of ERA5. Based on the results, we suggest the K a -band radar-derived snowfall as an upper limit and the present weather detector on RV Polarstern as a lower limit of a cumulative snowfall range. Based on these findings, we suggest a cumulative snowfall of 72 to 107 mm and a precipitation mass loss of the snow cover due to erosion and sublimation as between 47 % and 68 %, for the time period between 31 October 2019 and 26 April 2020. Extending this period beyond available snow cover measurements, we suggest a cumulative snowfall of 98–114 mm.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

EMPIRICAL VALIDATION OF MULTI-ZONE BUILDING AND HVAC SYSTEM MODELS UNDER UNCERTAINTY

This study implemented a framework of empirical validation of building energy models under uncertainty to a set of controlled experiments that aim to validate multi-zone building and HVAC system models. Energy models were created through iterative acquisitions of information and data and uses measurement data from various types of sensors as both inputs and as observations to validate predictions. Experimental and modeling uncertainties were quantified and propagated accordingly, and probabilistic accuracy metrics were used to evaluate the agreement between model predictions and observations under uncertainty. Sensitivity analysis was performed to identify the most influential uncertainties that will be prioritized to be addressed in the next steps. Current results of two cooling tests show an overall good agreement between predictions and observations on a set of HVAC system outputs despite considerable and influential uncertainty in DX cooling coil COP. Agreements on zone-level responses vary notably among individual rooms, likely because of significant uncertainties in room radiation heat gain and system supply air.

Li, Qi↗
DOE OSTI2020

Panel Session 12: Effective Aspects of the 2016 Consent Order between DOE-EM-LA Field Office - NM Environment Department and Identifying Comparable Approaches

This panel focused on the extremely effective 2016 Compliance Order on Consent executed between the US Department of Energy (DOE) Office of Environmental Management - Los Alamos Field Office (EM-LA) and the New Mexico Environment Department (NMED) and highlights practices and concepts toward developing an environmental compliance agreement that is mutually productive to both the NMED and the DOE. To further demonstrate successful practices, the panel also highlighted another very effective compliance agreement with comparable approaches - the 1993 Savannah River Site (SRS) Federal Facility Agreement (FFA) executed between DOE, the South Carolina Department of Health and Environmental Control (SCDHEC), and the Environmental Protection Agency (EPA). EM-LA, NMED, SRS, and SCDHEC representatives provided attendees an opportunity to understand and compare extremely effective approaches to regulatory compliance across the complex.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2022

Coupled neutronic-thermal-hydraulic simulations of the European SFR core

Within the European SFR (Sodium-cooled Fast Reactor) - Safety Measures Assessment and Research Tools (ESFR-SMART) project, steady-state coupled simulation of the ESFR core has been performed using several core analysis packages, with the objective of quantifying the coupling effect. Focus is on the fuel Doppler effect and coolant expansion effect. Standalone neutronics calculations in TRACE/PARCS (PSI), DYN3D (HZDR) and WIMS (Jacobs) showed superb agreement with the reference Serpent power distribution (root mean square - rms discrepancies of 1.3%, 1.5% and 0.7% respectively). Results for COUNTHER (CIEMAT) were also in reasonable agreement, but with a somewhat higher discrepancy of 3.7%. Temperature distributions from thermal-hydraulic calculations were also compared and are found to be in good agreement. The effect of Doppler and coolant density feedback on core power distribution was predicted by TRACE/PARCS, DYN3D and WIMS to be between 0.4% and 0.8% rms difference in assembly powers. Reactivity coefficients for perturbations in the inlet temperature, flow rate and core power were shown to be negative for these three codes, with values of roughly -0.5 pcm/C. degree, -0.3 pcm/C. degree and -3.5 pcm/C. degree respectively. A preliminary investigation of differential thermal expansion effects indicates that this may have a significant effect on core power distribution of a few %, greater than anticipated a priori and may warrant inclusion in coupled core analysis to ensure the accurate calculation of power distributions. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2024

Code Benchmark of Depressurized Conduction Cooldown Transient in the High Temperature Test Facility

This paper presents results from modeling of a depressurized conduction cooldown (DCC) transient at the High Temperature Test Facility (HTTF) as part of the OECD-NEA Thermal Hydraulics Code Validation Benchmark for High-Temperature Gas-Cooled Reactors using HTTF Data . This paper briefly describes the benchmark and the models being used. It then presents a comparison of steady state and transient results based on the Problem 2 Exercise 1A and 1B definitions. We compare block and helium temperature distributions, mass flow distribution, and energy balance in steady state. All models show comparable mass flow distributions and energy balances. The temperatures within the core and outer regions are comparable in all models too, but inner reflector temperatures can vary significantly. Despite that, we find that the models are in good agreement for the full-power steady state. In the DCC, we look at block temperature at the core midplane and RCCS water exit temperature. The INL and ANL models are found to be in excellent agreement with one another on block temperature over time, while the agreement when the KAERI and NRG models are added into consideration is good. Differences in the transient heat removal from the RCCS cause the differences in block temperature over time in these models. The CNL models show similar trends to the INL, ANL, KAERI, and NRG models, but the temperatures are high because the volumes used in calculating the average temperature include the heater rods in the CNL models only. The HUN-REN model shows results that suggest significantly lower heat removal in the RCCS which merit further investigation.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2025

HIGH-FIDELITY SIMULATION OF SOOT FORMATION AND THERMAL RADIATION IN A LABORATORY-SCALE RICH-QUENCH-LEAN BURNER

High-fidelity simulations of a swirl-stabilized turbulent spray flame in a laboratory-scale aero-combustor have been performed to evaluate the predictability of state-of-the-art models in capturing soot formation. The simulations employ a complex chemical mechanism developed for Jet-A with PAH chemistry, coupled with the Hybrid Method of Moments (HMOM) soot model, and a Lagrangian dilute spray model for the fuel injection. Two simulations are performed to compare the results when thermal radiation is neglected or included in the solution with a mean spectral model. Modeling closures for the soot differential diffusion effects in mixture fraction space, as well as turbulence-radiation interaction are also evaluated using the data generated by the simulations. Given the degree of complexity of the simulation, the results showed good agreement with experimental measurements of the spatial distribution of the soot volume fraction ensemble average. A closer agreement with the experiment is observed when thermal radiation is included in the solution. Thermal radiation is observed to reduce the flame temperature and increase the flame intermittency, denoted by the increase in the temperature standard deviation in mixture fraction space. The reduction in temperature also leads to a reduction in PAH production and soot volume fraction. Turbulence is observed to have different effects on radiative emission depending on the mixture fraction. Turbulent scalar fluctuations significantly enhance radiative emission in fuel lean mixtures and can also play a role for fuel rich conditions. The statistical description of the turbulence-radiation interaction, previously proposed in the literature, was observed to correctly reproduce the high-fidelity results. Model coefficients were provided for swirl-stabilized flames. The soot differential diffusion model, previously proposed in the literature, based on the residual between the exact term and its model approximation, was also evaluated. The residual correction term further improved the agreement with exact differential diffusion term evaluated with the high-fidelity simulation data in mixture fraction space. The results suggest that the effective turbulent Lewis number can be equal to unity in simulations of turbulent non-premixed recirculating flames.

Soriano, Bruno [Sandia National Laboratories (SNL)↗
DOE OSTI2025

Accessing the deuteron source with pion-deuteron femtoscopy in Pb-Pb collisions at $\sqrt{s_{NN}}$ = 5.02 TeV

Femtoscopy of nonidentical particle pairs has been instrumental for precision measurements of both two-particle sources and the final-state interactions in high-energy elementary and heavy-ion collisions. The majority of measurements assessing the source properties are based on identical particle pairs, providing direct access to the characteristics of the single-particle source. The work in this paper demonstrates, via femtoscopy measurements of charged pion-deuteron pairs in Pb-Pb collisions at $\sqrt{s_{NN}}$ = 5.02 TeV, the feasibility of accessing the characteristics of the single-particle femtoscopic source by using particle pairs with large mass differences such as pions and deuterons. The first experimental results of the measurement of deuteron source sizes in ultrarelativistic heavy-ion collisions are presented. The results show good agreement with the trend derived from other charged hadrons such as pions, kaons, and protons as a function of transverse mass, indicating similar source properties.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Measurement of the inclusive isolated-photon production cross section in pp collisions at $\mathbf {\sqrt{\textit{s}}=13}$ TeV

The production cross section of inclusive isolated photons has been measured by the ALICE experiment at the CERN LHC in pp collisions at centre-of-momentum energy of $\mathbf {\sqrt{\textit{s}}=13}$ TeV collected during the LHC Run 2 data-taking period. The measurement is performed by combining the measurements of the electromagnetic calorimeter EMCal and the central tracking detectors ITS and TPC, covering a pseudorapidity range of and a transverse momentum range of |η γ | < 0.67 and a transverse momentum range 7 < p$^{γ}_{T}$ < 200 GeV/c. The result extends to lower p$^{γ}_{T}$ and x$^{γ}_{T}$ = 2p$^{γ}_{T}$/$\sqrt{s}$ ranges, the lowest x$^{γ}_{T}$ of any isolated photon measurements to date, extending significantly those measured by the ATLAS and CMS experiments towards lower p$^{γ}_{T}$ at the same collision energy with a small overlap between the measurements. The measurement is compared with next-to-leading order perturbative QCD calculations and the results from the ATLAS and CMS experiments as well as with measurements at other collision energies. The measurement and theory prediction are in agreement with each other within the experimental and theoretical uncertainties.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Measurement of the inclusive isolated-photon production cross section in pp and Pb–Pb collisions at $\mathbf {\sqrt{\textit{s}_{NN }} = 5.02}$ TeV

The ALICE Collaboration at the CERN LHC has measured the inclusive production cross section of isolated photons at midrapidity as a function of the photon transverse momentum (p$^{γ}_{T}$), in Pb–Pb collisions in different centrality intervals, and in pp collisions, at centre-of-momentum energy per nucleon pair of $\sqrt{s_{NN}}$ = 5.02 TeV. The photon transverse momentum range is between 10–14 and 40–140 GeV/c, depending on the collision system and on the Pb–Pb centrality class. The result extends to lower p$^{γ}_{T}$ than previously published results by the ATLAS and CMS experiments at the same collision energy. The covered pseudorapidity range is |η γ | < 0.67. The isolation selection is based on a charged particle isolation momentum threshold p$^{iso, ch}_{T}$ GeV/c within a cone of radii R = 0.2 and 0.4. The nuclear modification factor is calculated and found to be consistent with unity in all centrality classes, and also consistent with the HG-PYTHIA model, which describes the event selection and geometry biases that affect the centrality determination in peripheral Pb–Pb collisions. The measurement is compared to next-to-leading order perturbative QCD calculations and to the measurements of isolated photons and Z 0 bosons from the CMS experiment, which are all found to be in agreement.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Print-and-Plate Architected Electrodes for Electrochemical Transformations Under Flow

Flow cell electrodes are typically composed of porous carbon materials, such as papers, felts, and cloths. However, their random architecture hinders the fundamental characterization of electrode structure-performance relationships during in situ operation of porous electrochemical flow systems. This work describes a “print-and-plate” method that combines direct ink writing of micro-periodic lattices with a two-step metal plating process that converts them into highly conductive (sheet resistance 40 mΩ sq -1 ) electrodes. Their operando performance is assessed in an anthraquinone disulfonic acid half-cell using widefield electrochemical fluorescence microscopy, where output current and fluorescence intensity are in excellent agreement. The pressure drop associated with flow through three electrode designs is determined via simulations from which the most efficient design is identified and manufactured via print-and-plate. Confocal fluorescence microscopy is then used to create a 3D map of the state of charge (SOC) inside this print-and-plate electrode. The experimental state of the charge map is in good agreement with computational predictions. The rapid design, simulation, and fabrication of print-and-plate electrodes enable fundamental investigations of how architected porosity affects electrochemical performance under flow.

3D-printing↗
DOE OSTI2024

Representing cropping systems with the MEMS 2 ecosystem model

Abstract Croplands have been the focus of substantial investigation due to their considerable potential for sequestering carbon. Understanding the potential for soil organic carbon (SOC) sequestration and necessary management strategies will be enabled with accurate process‐based models. Accurately representing crop growth and agricultural practices will be critical for realistic SOC modeling. The MEMS 2 model incorporates a current understanding of SOC formation and stabilization, measurable SOC pools, and deep SOC dynamics and is seen as a highly promising tool to inform management intervention for SOC sequestration. Thus far, MEMS 2 has been developed to represent grasslands. In this study, we further developed MEMS 2 to model annual grain crops and common agricultural practices, such as irrigation, fertilization, harvesting, and tillage. Using four Ameriflux sites, we demonstrated an accurate simulation of crop growth and development. Model performance was strong for simulating aboveground biomass (index of agreement [d] range of 0.89–0.98) and green leaf area index (dfrom 0.90 to 0.96) across corn, soybean, and winter wheat. Good agreement with observations was also achieved for net ecosystem CO 2 exchange (dfrom 0.90 to 0.96), evapotranspiration (dfrom 0.91 to 0.94), and soil temperature (dof 0.96), while discrepancy with the available soil water content data remain (dfrom 0.14 to 0.81 at four depths to 100 cm). While we will continue model testing and improvement, MEMS 2 (version 2.14) has now demonstrated its ability to effectively simulate the growth of common grain crops and practices.

Agriculture↗
DOE OSTI2023

Successful cognitive aging is associated with thicker anterior cingulate cortex and lower tau deposition compared to typical aging

INTRODUCTION There is no consensus on either the definition of successful cognitive aging (SA) or the underlying neural mechanisms. METHODS We examined the agreement between new and existing definitions using: (1) a novel measure, the cognitive age gap (SA-CAG, cognitive-predicted age minus chronological age), (2) composite scores for episodic memory (SA-EM), (3) non-memory cognition (SA-NM), and (4) the California Verbal Learning Test (SA-CVLT). RESULTS Fair to moderate strength of agreement was found between the four definitions. Most SA groups showed greater cortical thickness compared to typical aging (TA), especially in the anterior cingulate and midcingulate cortices and medial temporal lobes. Greater hippocampal volume was found in all SA groups except SA-NM. Lower entorhinal 18 F-Flortaucipir (FTP) uptake was found in all SA groups. DISCUSSION These findings suggest that a feature of SA, regardless of its exact definition, is resistance to tau pathology and preserved cortical integrity, especially in the anterior cingulate and midcingulate cortices. Highlights: Different approaches have been used to define successful cognitive aging (SA). Regardless of definition, different SA groups have similar brain features. SA individuals have greater anterior cingulate thickness and hippocampal volume. Lower entorhinal tau deposition, but not amyloid beta is related to SA. A combination of cortical integrity and resistance to tau may be features of SA.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2023

Experimental and modeling studies of IPDI-based polyurea elastomers – The role of hard segment fraction

Segmented polyureas (PUa) are industrially important class of polymers widely used in coatings, sealant, and adhesive applications. Here, in this paper, we report synthesis, characterization, and modeling of Isophorone Diisocyanate-Diethyl-Toluene-Diamine-Polyether amine (IPDI-DETDA-PO PUa) with varied hard segment contents of 20, 30, and 40 weight percent. For each of the three materials, we study its structure and phase behavior using FTIR, DSC, and TEM, and clearly show the presence of microphase separation between the hard and soft nanodomains. We then measure the linear viscoelastic response of the PUa-s using DMA (frequency sweeps at multiple temperatures). The DMA data are shown to obey the time-temperature superposition. Finally, we develop a new micromechanical model describing the DMA results; the model describes a phase-separated PUa as two “Fractional-order Maxwell gels” branches, connected in parallel, with the first FMG branch representing the “percolated hard phase" and the second one modeling the “filled soft phase". In agreement with the earlier thermodynamic theories, the volume-fraction of the percolated hard phase is related to the hard segment weight-fraction (HSWF), defined as the combined mass of IPDI and DETDA normalized to the total mass of the polymer. The data and model are found to be in a good qualitative and quantitative agreement.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Full‐dimensional coupled‐channel statistical approach to atom‐triatom systems and applications to H/D + O 3 reaction

Abstract The statistical quantum model (SQM), which assumes that the reactivity is controlled by entrance/exit channel quantum capture probabilities, is well suited for chemical reactions with a long‐lived intermediate complex. In this work, a time‐independent coupled‐channel implementation of the SQM approach is developed for atom‐triatom systems in full dimensionality. As SQM treats the capture dynamics quantum mechanically, it is capable of handling quantum effects such as tunneling. A detailed study of the H/D + O 3 capture dynamics was performed by applying the newly developed SQM method on an accurate global potential energy surface. Agreement with previous ring polymer molecular dynamics (RPMD) results on the same potential energy surface is excellent except for very low temperatures. The SQM results are also in reasonably good agreement with available experimental rate coefficients. The strong H/D kinetic isotope effect underscores the dominant role of quantum tunneling under an entrance channel barrier at low temperatures.

Yang, Dongzheng↗
DOE OSTI2020

Effects of stereoisomeric structure and bond location on the ignition and reaction pathways of hexenes

The current work presents new experimental autoignition and speciation data on the two cis-hexene isomers: cis-2-hexene and cis-3-hexene. The new data provide insights on the effects of carbon-carbon double bond location and stereoisomeric structures on ignition delay times and reaction pathways for linear hexene isomers. Experiments were performed using the University of Michigan rapid compression facility to determine ignition delay times from pressure-time histories. Stoichiometric (Φ = 1.0) mixtures at dilution levels of inert gas to O 2 = 7.5:1 (mole basis) were investigated at an average pressure of 11 atm and temperatures from 809 to 1052 K. Speciation experiments were conducted at T = 900 K for the two cis-hexene isomers, where fast-gas sampling and gas chromatography were used to identify and quantify the two cis-hexene isomers and stable intermediate species. The ignition delay time data showed negligible sensitivity to the location of the carbon-carbon double bond and the stereoisomeric structure (cis-trans), and the species data showed no correlation with the stereoisomeric structure, but there was a strong correlation of some of the measured species with the location of the double bond in the hexene isomer. In particular, 2-hexene showed strong selectivity to propene, acetaldehyde, and 1,3-butadiene, and 3-hexene showed selectivity to propanal. Model predictions of ignition delay times were in excellent agreement with the experimental data. Furthermore, there was generally good agreement for the model predictions of the species data for 2-hexene; however, the mechanism overpredicted some of the small aldehyde (C 2 -C 4 ) species for 3-hexene. Reaction pathway analysis indicates the hexenes are almost exclusively consumed by H-atom abstraction reactions at the conditions studied (P = 11 atm, T > 900 K), and not by C 3 -C 4 scission as observed in high-temperature (>1300 K) hexene ignition studies. Improved estimates for 3-hexene + OH reactions may improve model predictions for the species measured in this work.

42 ENGINEERING↗