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At least 1,297 records · Page 72
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

FLAMES─Fast, Low-Storage, Accurate, and Memory-Efficient Adaptive Sampling─Approach to Resolve Spatially Dependent Dynamics of Molecular Liquids

Many critical phenomena in soft matter occur at large length scales, necessitating the resolution of their structure and dynamics at low wavenumbers. However, resolving wavenumber-dependent dynamics computationally via molecular dynamics simulations presents significant challenges, as these phenomena span several orders of magnitude in both time and length scales, resulting in high computational costs and memory demands. Here, this work highlights the computational and memory challenges associated with analyzing molecular trajectories in reciprocal space and demonstrates a method to address them. We introduce FLAMESFast, Low-storage, Accurate, and Memory-Efficient adaptive Sampling, which is a direct method for calculation of structure factors, allowing us to select only the required number of wavevectors for binning. We also use wavenumber-dependent time steps to extract dynamics. Our FLAMES approach effectively mitigates computational and memory/storage bottlenecks. We demonstrate the method using simulations of a model system, liquid octane, at various temperatures. Comparisons with experimental data and real space computation show that the FLAMES technique achieves high accuracy in resolving temperature- and spatially dependent dynamics while being significantly more computationally efficient and requiring less memory and storage than methods based on a uniform wavevector grid and fixed temporal spacing.

Chen, Guang [Argonne National Laboratory (ANL), Ar↗
DOE OSTI2016

Weakly Bound Free Radicals in Combustion: "Prompt" Dissociation of Formyl Radicals and Its Effect on Laminar Flame Speeds

Weakly bound free radicals have low-dissociation thresholds such that at high temperatures, timescales for dissociation and collisional relaxation become comparable, leading to significant dissociation during the vibrational-rotational relaxation process. Here we characterize this “prompt” dissociation of formyl (HCO), an important combustion radical, using direct dynamics calculations for OH + CH2O and H + CH2O (key HCO-forming reactions). For all other HCO-forming reactions, presumption of a thermal incipient HCO distribution was used to derive prompt dissociation fractions. Inclusion of these theoretically derived HCO prompt dissociation fractions into combustion kinetics models provides an additional source for H-atoms that feeds chain branching reactions. Simulations using these updated combustion models are therefore shown to enhance flame propagation in 1,3,5-trioxane and acetylene. The present results suggest that HCO prompt dissociation should be included when simulating flames of hydrocarbons and oxygenated molecules and that prompt dissociations of other weakly bound radicals may also impact combustion simulations

Dynamics↗
DOE OSTI2015

TEMPERATURE AND ELECTRON DENSITY DIAGNOSTICS OF A CANDLE-FLAME-SHAPED FLARE

Candle-flame-shaped flares are archetypical structures that provide indirect evidence of magnetic reconnection. A flare resembling Tsuneta's famous 1992 candle-flame flare occurred on 2011 January 28; we present its temperature and electron density diagnostics. This flare was observed with Solar Dynamics Observatory/Atmospheric Imaging Assembly (SDO/AIA), Hinode/X-Ray Telescope (XRT), and Solar Terrestrial Relations Observatory Ahead (STEREO-A)/Extreme Ultraviolet Imager, resulting in high-resolution, broad temperature coverage, and stereoscopic views of this iconic structure. The high-temperature images reveal a brightening that grows in size to form a tower-like structure at the top of the posteruption flare arcade, a feature that has been observed in other long-duration events. Despite the extensive work on the standard reconnection scenario, there is no complete agreement among models regarding the nature of this high-intensity elongated structure. Electron density maps reveal that reconnected loops that are successively connected at their tops to the tower develop a density asymmetry of about a factor of two between the two legs, giving the appearance of ''half-loops''. We calculate average temperatures with a new fast differential emission measure (DEM) method that uses SDO/AIA data and analyze the heating and cooling of salient features of the flare. Using STEREO observations, we show that the tower and the half-loop brightenings are not a line-of-sight projection effect of the type studied by Forbes and Acton. This conclusion opens the door for physics-based explanations of these puzzling, recurrent solar flare features, previously attributed to projection effects. We corroborate the results of our DEM analysis by comparing them with temperature analyses from Hinode/XRT.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

In-Situ Species Concentration Measurements In Ammonia-Mix Flames Using Ftir Spectroscopy

Hydrogen and ammonia represent two carbon-free fuel sources that could be used in place of current fossil energy sources in combustion systems. To develop optimized ammonia combustion systems, validated modeling tools are needed. In the open literature, it has been shown that the complex chemistry associated with fuel-bound nitrogen contained in ammonia differs greatly from natural gas or hydrogen combustion. As a result, several new chemical kinetic mechanisms have been developed. Many of these mechanisms have been validated experimentally, however this has primarily focused on bulk parameters such as laminar flame speed and ignition delay time. Critically, high quality measurements of species concentrations are needed under controlled conditions which are easily represented by simple models. In this paper, direct, in-situ measurements of species concentrations and gas temperature are performed in a laminar flat-flame burner. This arrangement enables comparison with 1D model predictions, better isolating chemical kinetics from the fluid dynamics. Quantitative species concentrations are determined by absorption spectroscopy using an FTIR spectrometer. Fuel compositions representative of cracked ammonia (NH 3 /H 2 ) and ammonia-natural gas (NH 3 /CH 4 ) are considered for rich and lean equivalence ratios. A major focus of the paper is on the selection of spectral features for nitric oxide and ammonia and correcting for large amounts of baseline H 2 O absorption.

36 MATERIALS SCIENCE↗
DOE OSTI2017

The influence of pilot injection on high-temperature ignition processes and early flame structure in a high-speed direct injection diesel engine

Simultaneous high-speed natural luminosity and OH* chemiluminescence imaging is used to characterize high-temperature ignition processes in conventional diesel combustion with a pilot-main injection strategy in a single-cylinder, light-duty optical diesel engine. High-speed imaging provides temporally and spatially resolved information in terms of high-temperature ignition processes and flame structure during the combustion. Using these imaging measurements, the high-temperature inflammation and the diffusion flame development processes are analyzed. The chemiluminescence signal shows a hot, reactive mixture, which gradually decreases after the peak release of the pilot combustion and lasts long after the apparent heat release has ended. Therefore, when the reactive pilot mixture exists near the main injection jets, the high-temperature ignition of the main injection is apparently initiated through interactions with the reactive pilot mixture. High-temperature autoignition, another process by which ignition of the main injection occurs, is observed in main injection plumes where the chemiluminescence signal of the reactive pilot mixture becomes very weak or is absent at the start of main injection. As the reaction of the main injection continues, the non-premixed main injection jet structure is developed and the high-temperature reacting region expands throughout the jet.

Park, Cheolwoong↗
DOE OSTI2015

Effects of repetitive pulsing on multi-kHz planar laser-induced incandescence imaging in laminar and turbulent flames

Planar laser-induced incandescence (LII) imaging is reported at repetition rates up to 100 kHz using a burst-mode laser system to enable studies of soot formation dynamics in highly turbulent flames. Furthermore, to quantify the accuracy and uncertainty of relative soot volume fraction measurements, the temporal evolution of the LII field in laminar and turbulent flames is examined at various laser operating conditions. Under high-speed repetitive probing, it is found that LII signals are sensitive to changes in soot physical characteristics when operating at high laser fluences within the soot vaporization regime. For these laser conditions, strong planar LII signals are observed at measurement rates up to 100 kHz but are primarily useful for qualitative tracking of soot structure dynamics. However, LII signals collected at lower fluences allow sequential planar measurements of the relative soot volume fraction with a sufficient signal-to-noise ratio at repetition rates of 10–50 kHz. Finally, guidelines for identifying and avoiding the onset of repetitive probe effects in the LII signals are discussed, along with other potential sources of measurement error and uncertainty.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Development of Criteria for Flashback Propensity in Jet Flames for High Hydrogen Content and Natural Gas Type Fuels

Due to increasingly stringent air quality requirements stationary power gas turbines have moved to lean-premixed operation, which reduces pollutant emissions but can result in flashback. Curtailing flashback can be difficult with hydrocarbon fuels and becomes even more challenging when hydrogen is used as the fuel. In fact, flashback is a key operability issue associated with low emission combustion of high hydrogen content fuels. Flashback can cause serious damage to the premixer hardware. Hence, design tools to predict flashback propensity are of interest. Such a design tool has been developed based on the data gathered by experimental study to predict boundary layer flashback using non-dimensional parameters. The flashback propensity of a premixed jet flame has been studied experimentally. Boundary layer flashback has been investigated under turbulent flow conditions at elevated pressures and temperatures (i.e. 3 atm to 8 atm and 300 K to 500 K). The data presented in this study are for hydrogen fuel at various Reynolds numbers, which are representative of practical gas turbine premixer conditions and are significantly higher than results currently available in the literature. Three burner heads constructed of different materials (stainless steel, copper, and zirconia ceramic) were used to evaluate the effect of tip temperature, a parameter found previously to be an important factor in triggering flashback. This study characterizes flashback systematically by developing a comprehensive non-dimensional model which takes into account all effective parameters in boundary layer flashback propensity. The model was optimized for new data and captures the behavior of the new results well. Further, comparison of the model with the single existing study of high pressure jet flame flashback also indicates good agreement. The model developed using the high pressure test rig is able to predict flashback tendencies for a commercial gas turbine engine and can thus serve as a design tool for identifying when flashback is likely to occur for a given geometry and condition.

03 NATURAL GAS↗
DOE OSTI2022

A Flame Spray Process for Cathode Materials Manufacturing for Lithium Ion Batteries

Flame (combustion) processes are the most economic ones to produce fine powders and have been used to produce pigment titanium oxide and fused silica in large volumes. In this work a flame spray pyrolysis (FSP) process has been developed to make metal oxide powders for the positive electrode materials at low cost. In particular, the work was focused on making metal oxides of NMC materials with stoichiometric compositions and desired morphologies. Our FSP is a green chemical process employing low cost biomass precursors for the battery material manufacturing. The detailed results of the synthesis, characterization, and battery testing of the NMC powder materials will be presented.

25 ENERGY STORAGE↗
DOE OSTI2022

Nanostructured Powders Made from Flame Spray Pyrolysis for Li-Ion Cathode

Flame processes are the most economic ones to produce fine powders and have been used to produce pigment titanium oxide and fused silica in large volumes. In this work a flame spray pyrolysis (FSP) process is used to make positive electrode materials for Li-ion battery, which is made of complex metal oxide powders, such as Li(Ni1/3Mn1/3Co1/3)O2. In particular, the work was focused on making the NMC materials with stoichiometric compositions and desired morphologies. During the pyrolysis process different morphologies can be formed, involving often powders with primary nanoparticles. Such nanostructures were found to have affected the battery performance. Detailed results of the synthesis, characterization, and battery testing of the NMC powder materials will be presented.

25 ENERGY STORAGE↗
DOE OSTI2023

Steady Laminar Flame for 1-Step Thermal Decomposition Model of PBX 9501

We have recently developed a new 1-step thermal decomposition model of PBX 9501 high explosive. In this report, we examine the behavior of the model in 1-D steady laminar flame calculations. In particular, the dependencies of the steady laminar flame velocity on initial pressure, thermal conductivies and parameters of the thermal decomposition model are investigated. The results of our numerical calculations are compared to available experimental data.

42 ENGINEERING↗
DOE OSTI2024

Heat transfer through a box beam from an impinging hydrogen flame

An analysis was performed to determine whether a hydrogen jet flame impinging on a tunnel ceiling composed of multiple prestressed steel reinforced concrete box beams could result in permanent damage to the tunnel. The lower layer of the concrete box beam was modeled to determine whether heat reaches the steel reinforcing bars and whether spalling could occur. Heat transfer analysis shows that the temperature remains constant at the location of the steel reinforcing bars after 1.3 minutes of impingement and reaches a maximum of 130°C after 5 minutes. However, assuming a constant impingement for 5 minutes is an over estimation due the existing fire model which includes conservative assumptions. Explosive spalling may occur at a thin layer (~0.05 in. at 50 seconds, 0.1 in. at 5 minutes) at the bottom surface of the concrete box beam, but the steel reinforcing bars will not be exposed to the hydrogen flame.

42 ENGINEERING↗
DOE OSTI2024

Evaluation of flame propagation of retrofit energy efficient wall assemblies

Leveraging safety science experience and industry relationships, UL Solutions and the International Association of Fire Fighters (IAFF) initiated a joint project in 2022 under an agreement with the US Department of Energy to evaluate the flame propagation of retrofit energy efficient wall assemblies. A draft of the protocol from the ASTM work was used to test and comparatively study various retrofit energy efficient designs to gain a better understanding of their fire behavior. The goals of this study were as follows: Develop an understanding of fire propagation across new, cost effective, and energy efficient exterior retrofit wall assemblies. Refine the flame propagation draft test method for exterior wall assemblies based on ASTM E2707. Identify conditions that create fire propagation hazards in exterior wall assemblies and educate the fire service on the findings.

42 ENGINEERING↗
DOE OSTI2024

Predictive Modeling of NOx Emissions from Lean Direct Injection of Hydrogen and Hydrogen/Natural Gas Blends Using Flame Imaging and Machine Learning

This research paper explores the use of machine learning to relate images of flame structure and luminosity to measured NOx emissions. Images of reactions produced by 16 aero-engine derived injectors for a ground-based turbine operated on a range of fuel compositions, air pressure drops, preheat temperatures and adiabatic flame temperatures were captured and postprocessed. The experimental investigations were conducted under atmospheric conditions, capturing CO, NO and NOx emissions data and OH* chemiluminescence images from 27 test conditions. The injector geometry and test conditions were based on a statistically designed test plan. These results were first analyzed using the traditional analysis approach of analysis of variance (ANOVA). The statistically based test plan yielded 432 data points, leading to a correlation for NOx emissions as a function of injector geometry, test conditions and imaging responses, with 70.2% accuracy. As an alternative approach to predicting emissions using imaging diagnostics as well as injector geometry and test conditions, a random forest machine learning algorithm was also applied to the data and was able to achieve an accuracy of 82.6%. This study offers insights into the factors influencing emissions in ground-based turbines while emphasizing the potential of machine learning algorithms in constructing predictive models for complex systems.

08 HYDROGEN↗
DOE OSTI2012

Quantification of biogenic volatile organic compounds with a flame ionization detector using the effective carbon number concept

Biogenic volatile organic compounds (BVOCs) are emitted into the atmosphere by plants and include isoprene, monoterpenes, sesquiterpenes, and their oxygenated derivatives. These BVOCs are among the principal factors influencing the oxidative capacity of the atmosphere in forested regions. BVOC emission rates are often measured by collecting samples onto adsorptive cartridges in the field and then transporting these samples to the laboratory for chromatographic analysis. One of the most commonly used detectors in chromatographic analysis is the flame ionization detector (FID). For quantitative analysis with an FID, relative response factors may be estimated using the effective carbon number (ECN) concept. The purpose of this study was to determine the ECN for a variety of terpenoid compounds to enable improved quantification of BVOC measurements. A dynamic dilution system was developed to make quantitative gas standards of VOCs with mixing ratios from 20–55 ppb. For each experiment using this system, one terpene standard was co-injected with an internal reference, n-octane, and analyzed via an automated cryofocusing system interfaced to a gas chromatograph flame ionization detector and mass spectrometer (GC/MS/FID). The ECNs of 16 compounds (14 BVOCs) were evaluated with this approach, with each test compound analyzed at least three times. The difference between the actual carbon number and measured ECN ranged from -24% to -2%. Furthermore, the difference between theoretical ECN and measured ECN ranged from -22% to 9%. Measured ECN values were within 10% of theoretical ECN values for most terpenoid compounds.

47 OTHER INSTRUMENTATION↗