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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Nd2H13(CO)12 by Materials Project

NdH4(CO)3NdH3(CO)4(CO)5(H2)3 crystallizes in the monoclinic Pc space group. The structure is zero-dimensional and consists of ten formaldehyde molecules, eight hydrogen molecules, two NdH3(CO)4 clusters, and two NdH4(CO)3 clusters. In each NdH3(CO)4 cluster, Nd3+ is bonded in a 5-coordinate geometry to three H1+ and four O2- atoms. There are a spread of Nd–H bond distances ranging from 2.21–2.79 Å. There are a spread of Nd–O bond distances ranging from 2.34–2.36 Å. There are four inequivalent C+0.42+ sites. In the first C+0.42+ site, C+0.42+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. In the second C+0.42+ site, C+0.42+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. In the third C+0.42+ site, C+0.42+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. In the fourth C+0.42+ site, C+0.42+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Nd3+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Nd3+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Nd3+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one C+0.42+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one C+0.42+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and one C+0.42+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one C+0.42+ atom. In each NdH4(CO)3 cluster, Nd3+ is bonded in a 4-coordinate geometry to four H1+ and three O2- atoms. There are a spread of Nd–H bond distances ranging from 2.12–2.63 Å. There are a spread of Nd–O bond distances ranging from 2.30–2.33 Å. There are three inequivalent C+0.42+ sites. In the first C+0.42+ site, C+0.42+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. In the second C+0.42+ site, C+0.42+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. In the third C+0.42+ site, C+0.42+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.27 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Nd3+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Nd3+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Nd3+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one Nd3+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Nd3+ and one C+0.42+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Nd3+ and one C+0.42+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Nd3+ and one C+0.42+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Room Temperature Electrochemical Upgrading of Methane to Oxygenate Fuels

The overall objective of this project is to discover the nature of the electrochemically active sites and to uncover the mechanisms for the electrocatalytic transformation of small organic molecules to oxygenate products such as methanol, formaldehyde, carbon monoxide and ethylene. Among the feedstocks of interest in this study were: methane, carbon dioxide, and acetic acid. Methane is an incredibly attractive potential feedstock because of the recent discovery of large shale deposits; carbon dioxide is potentially a very available feedstock from carbon capture technologies; acetic acid (as well as CH4 and CO2 and ethanol) has potential as a bio-derived feedstock. This report summarizes the major results to date regarding the electrochemical transformation of CH4, CO2 and acetic acid to chemicals and fuels – with a primary focus on methane. It should be noted that this was a grant that was transferred to the University of South Carolina following the PI’s move from the University of Connecticut. Therefore, this report – as a summary document – contains the results over the entire duration of the project. In addition to the primary objective, the work in this project has led to synergistic discoveries that are advantageous to other fields including: catalyst layer deposition, anion exchange membrane fuel cells, CO2 capture and li-ion batteries. Those are very briefly discussed as well.

03 NATURAL GAS↗
DOE OSTI2020

Smart Ventilation for Advanced California Homes

This project investigated smart ventilation approaches to minimize energy use for providing indoor air quality (IAQ) in high performance new California homes. Evaluation criteria included annual ventilation-related energy, peak energy and time-of-use savings, and the indoor air quality relative to a minimally code-compliant ventilation system. The simulations used CONTAM’s air flow and contaminant transport model, combined with the EnergyPlus building loads model. House types representing the default California Energy Code compliance homes were investigated for four California climate zones, covering a wide range of climate types. Both single and multi-zone smart ventilation controls were investigated. Contaminant sources included contaminants emitted continuously and varying with time, temperature and relative humidity, episodic emissions from occupant activities and outdoor particles. Single-zone ventilation controls that varied ventilation depending on outdoor temperatures were able to consistently save half of ventilation-related energy without compromising long-term IAQ. Ventilation strategies that tracked occupancy were less successful, because this work included generic contaminants with constant background emission rates. Energy performance for occupancy controls improved with a one-hour pre-occupancy flush out strategy. The addition of zoning ventilation controls did not offer significant IAQ to energy improvements compared to non-zonal versions of the same ventilation system type. The best controls had HVAC energy savings of 10-20%, with individual cases reaching up to 40% savings. However, these savings cannot be achieved without worsening personal exposures for at least one contaminant. A metric is needed to assess the competing changes in exposure to different contaminants in order to determine the net-health impacts of a control strategy. Controls that directly sensed contaminants and controlled them to acceptable levels showed that the California OEHHA limit for formaldehyde completely dominates system performance, with homes not able to meet the limit even with continuous operation of a fan sized to twice the current code minimum.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2020

Using Raman scattering to study reacting gas flow over a catalyst

l present a series of computational methods for analyzing and correcting Raman scattering from a reacting gas flow. My work focused on the laser diagnostic measurements of formaldehyde production over a silver catalyst, specifically the Raman spectroscopy component. This technique offers a non-intrusive, in situ way to measure the coupling between the gas phase and surface activity of a catalytic reaction at relevant industrial conditions. This report outlines the steps followed for correcting the non-idealities in the data due to both the detection optics and scattering mechanics. By implementing such refinement steps, l can generate an accurate 2D spatial map of the temperature profile, number densities for major species, and relative consumption of reactants throughout the reactor cell.

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

Spectroscopic and Dynamical Studies of Highly Energized Small Polyatomic Molecules (End-of-Grant Report)

The aim of this research program has been to develop models for qualitative and quantitative understanding of complex processes in small molecules, such as vibronic coupling, predissociation, photodissociation, and isomerization. Simple models capture physical insights and lead to intuitive ideas that can enlighten a broad array of problems. Numerical fits can provide predictive power, but rarely impart insights into the underlying mechanisms responsible for the observed phenomena. This DOE supported program has prioritized a quantum mechanical understanding over a perfect numerical fit of spectra. Finding few-parameter models, when those parameters have physical meaning, allows the insights gained from one problem to be easily applied to related problems in other systems. The systems that have been under investigation include atmospherically relevant sulfur-containing compounds, various unimolecular dynamical processes of electronically excited acetylene, and the rovibrational dynamics of formaldehyde and SO 2 .

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Rapid Construction of Validated Chemistry Models for Advanced Biofuels (Co-Optima Final Report)

Computer methods were developed and demonstrated that make it possible to predict the combustion and pyrolysis chemistry of proposed biofuels, even before the biofuels are ever manufactured or experimentally tested. The methods are based on first-principles calculations of reaction rates and equilibria. A large number of complicated calculations are required, so we developed a computer workflow that automates many of the steps. With the chemical structure of the biofuel and the system conditions (temperature, pressure, compositions, etc.) as the input, the computer methods can construct a detailed kinetic model with refined parameters without intense human intervention. The automation of model construction makes it practical for a single engineer to make the predictions in a reasonable time period. The accuracy of the computer predictions was tested by measuring the time-profiles of various reaction intermediates (carbon monoxide, carbon dioxide, water, formaldehyde, methane, and ethylene) formed as the biofuels pyrolyze or ignite using sophisticated laser shock tube methods. Several biofuels, including methyl propyl ether, cyclopentanone, butyl acetate isomers, etc., were carefully studied to demonstrate the validity of the proposed computational and experimental methodology. This research project opens up the possibility for assessing some proposed biofuels on the computer without expensive experimental campaigns. The new computer methods are open source and well-documented, allowing a knowledgeable modeler to easily access the developed methods and implement them in their work routine. Moreover, they are also convenient and powerful, promising for developing the fuel chemistry models needed for use in engine simulators, facilitating co-optimization of new engine designs with new fuels.

09 BIOMASS FUELS↗
DOE OSTI2021

Simultaneous Imaging of Molecular Rovibrational Nonequilibrium, Reactive Species, and Electric Field for Plasma-Assisted Chemistry

The Sandia-PRF has built a new capability for the low-temperature plasma community for the simultaneous imaging of molecular rotation/vibration nonequilibrium, electric field, and the distribution of OH radical and formaldehyde in reactive low temperature plasma systems. The system is currently investigating the plasma-assisted deflagration to detonation transition in a micro-combustor channel.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Performance of Lithium-Ion Batteries with 3D Printed Anodes and Compressible Carbon Structures

Carbon scaffolds have been shown to improve the performance of Li metal anodes in Li-ion batteries by acting as conductive hosts for Li metal plating and stripping. The scaffolds provide a more uniform electric field, and their 3D geometry enables smaller diffusion paths for the Li ions. In this project, several different types of carbon lattices were 3D printed, mechanically tested, and analyzed in coin cells. Planar and 3D printed graphite coatings were evaluated as the baseline, since graphite is a common anode material. The results showed that implementing a 3D graphite lattice into a coin cell improved the Li plating and stripping efficiency compared to the planar coating. However, since graphite can intercalate Li ions, other carbon materials were also explored that should act as better hosts for Li plating/stripping. To improve the compressibility of these non-graphite carbon scaffolds, five different carbon ink formulations were 3D printed in lattice configurations. SEM imaging and compression testing showed that both the final dimensions and the compressibility of the carbon lattices depended on the type of carbon precursors used. The two most suitable compositions were found to be those made with graphene oxide-resorcinol formaldehyde and graphene oxide-ammonium hydroxide. In the future, these formulations will be further refined to increase their mechanical strength, and their performance as scaffold hosts for Li metal anodes will be evaluated in coin cells.

25 ENERGY STORAGE↗
DOE OSTI2024

Dual Mode Intermediate Temperature Fuel Cell: Liquid Fuels and Electricity - CRADA 351 (Abstract)

FuelCell Energy, Inc. (FCE) in collaboration with Pacific Northwest National Laboratory (PNNL), The University of Connecticut (UCONN), The Energy and Environmental Research Center at The University of North Dakota (EERC-UND), and Massachusetts Institute of Technology (MIT), has entered into a co-operative agreement with the U.S. Department of Energy Advanced Research Project Agency – Energy (ARPA-E), agreement number DE-AR0000503, to develop an electrochemical device for conversion of methane gas to a usable liquid product, such as methanol or formaldehyde. The objective of this CRADA is to develop the anode electro-catalyst for the aforementioned electrochemical cell during Q1-Q8. PNNL will utilize thermodynamic modeling, batch-mode reactor screening and button-scale electrochemical testing to develop this anode."

09 BIOMASS FUELS↗
DOE OSTI2024

Structural transformation of dusty plasma crystal in dc discharge plasma by changing confinement ring bias

We report an experimental study of the structural transition of a stable complex plasma crystal to a solid-liquid phase coexistence by the controlled adjustment of the confinement potential, while keeping all other parameters constant. The experiments are carried out on a tabletop linear dusty plasma experimental device, which consists of a circular powered electrode and an extended grounded cathode plate. A stationary crystal of melamine formaldehyde particles is formed in a background of argon plasma inside a confining ring that is isolated from the cathode by a ceramic cover. The stable crystal structure breaks in the core region and transitions to a coexistent state by carefully changing the confining potential, thereby modifying the sheath structure. The transition is confirmed by evaluating the variation in different characteristic parameters such as the pair correlation function, local bond order parameter, and dust kinetic temperature as a function of confining bias potential. It is found that melting in the core is due to the onset of dust fluctuations in the layers beneath the topmost layer, which grow in amplitude as the confining bias potential is reduced below a threshold value. The present technique of changing confinement provides a unique feature to study structural transitions of plasma crystals without affecting the overall plasma parameters.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Reducing Deferrals by Integrating Health Homes with Weatherization

The U.S. Department of Energy’s Weatherization Assistance Program (WAP) improves energy efficiency and household health for low-income families, yet a substantial number of otherwise eligible homes are deferred from due to health and safety concerns in their homes, including mold, moisture damage, or structural deficiencies. These deferred homes are often occupied by marginalized or otherwise vulnerable residents who may be exposed to elevated indoor air pollutant concentration. Integrating Healthy Homes (HH) interventions with weatherization has been proposed as a strategy to reduce deferrals, address environmental justice concerns, and improve health outcomes. However, limited data on the health and economic implications of such integration exist. This study aimed to assess the potential health benefits and savings-to-investment ratio (SIR) associated with integrating Healthy Homes interventions into weatherization programs for homes typically deferred from WAP services. We collected indoor air pollutant data from homes undergoing health home renovations, including fine particulate matter (PM 2.5 ), nitrogen dioxide (NO 2 ), carbon monoxide (CO), and formaldehyde, with sampling times up to one month. Except for fomaldehyde, which was measured using passive UMEx badges, the other metrics were measured using the airQ Pro indoor air quality monitor.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2022

Morphological Characterization of Fresh and 20-Yr-Old Fixed Nematode Specimens of Sauertylenchus maximus (Allen, 1955) Siddiqi, 2000 Deposited in the USDA Nematode Collection from Arlington National Cemetery, VA, USA

Sauertylenchus maximus was discovered during a survey conducted at the Arlington National Cemetery, Virginia, for the type specimens of Hoplolaimus galeatus. Besides the fresh material, the fixed specimens of S. maximus were also studied by molecular and morphological means. The morphological and morphometric characteristics of the recovered fresh material were consistent with the original and other description(s) of this species. The fixed specimens used in this study were preserved in a 3% formaldehyde and 2% glycerin solution for over 20 yr. Molecular analyses of the fresh and fixed specimens were performed using internal transcribed spacer, D2–D2 expansion segments of 28S large subunits, and 18S small subunit ribosomal DNA sequences. To our knowledge, this represents the first report of S. maximus from Virginia and the first report of a successful DNA extraction from fixed nematode specimens.

18S rDNA↗
DOE OSTI2021

Measurement of Volatile Compounds for Real-Time Analysis of Soil Microbial Metabolic Response to Simulated Snowmelt

Snowmelt dynamics are a significant determinant of microbial metabolism in soil and regulate global biogeochemical cycles of carbon and nutrients by creating seasonal variations in soil redox and nutrient pools. With an increasing concern that climate change accelerates both snowmelt timing and rate, obtaining an accurate characterization of microbial response to snowmelt is important for understanding biogeochemical cycles intertwined with soil. However, observing microbial metabolism and its dynamics non-destructively remains a major challenge for systems such as soil. Microbial volatile compounds (mVCs) emitted from soil represent information-dense signatures and when assayed non-destructively using state-of-the-art instrumentation such as Proton Transfer Reaction-Time of Flight-Mass Spectrometry (PTR-TOF-MS) provide time resolved insights into the metabolism of active microbiomes. In this study, we used PTR-TOF-MS to investigate the metabolic trajectory of microbiomes from a subalpine forest soil, and their response to a simulated wet-up event akin to snowmelt. Using an information theory approach based on the partitioning of mutual information, we identified mVC metabolite pairs with robust interactions, including those that were non-linear and with time lags. The biological context for these mVC interactions was evaluated by projecting the connections onto the Kyoto Encyclopedia of Genes and Genomes (KEGG) network of known metabolic pathways. Simulated snowmelt resulted in a rapid increase in the production of trimethylamine (TMA) suggesting that anaerobic degradation of quaternary amine osmo/cryoprotectants, such as glycine betaine, may be important contributors to this resource pulse. Unique and synergistic connections between intermediates of methylotrophic pathways such as dimethylamine, formaldehyde and methanol were observed upon wet-up and indicate that the initial pulse of TMA was likely transformed into these intermediates by methylotrophs. Increases in ammonia oxidation signatures (transformation of hydroxylamine to nitrite) were observed in parallel, and while the relative role of nitrifiers or methylotrophs cannot be confirmed, the inferred connection to TMA oxidation suggests either a direct or indirect coupling between these processes. Overall, it appears that such mVC time-series from PTR-TOF-MS combined with causal inference represents an attractive approach to non-destructively observe soil microbial metabolism and its response to environmental perturbation.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

The Reaction of HO2 and CH3O2: CH3OOH Formed from the Singlet Electronic State Surface

High-level coupled-cluster calculations in combination with two-dimensional master equation simulations were used to study the HO2 + CH3O2 reaction, which plays an important role in the oxidation of methane and hydrocarbons in the Earth’s atmosphere and low-temperature combustion. The main reaction pathways taking place on the lowest-lying triplet and singlet potential energy surfaces (PES) were characterized. Interestingly, methyl hydroperoxide (CH3OOH), the sole product, could be produced from both the triplet and singlet PESs, with a ratio of roughly 9:1. Formaldehyde is not made as a primary product, but can be formed via secondary chemistry. The formation of methyl tetraoxide (MTO) from the singlet PES is unimportant. The calculated reaction rate coefficients were found to be practically pressure-independent for p ≤ 760 Torr and can be given by k(T)=2.75×10−13×e+1.75 kcal mol−1/RT (in cm3/s), an expression useful for kinetics modeling over the range T = 200–800 K. The rate constant has a slight negative Arrhenius energy dependence of about −1.75 kcal mol–1, falling about a factor of 30 from 200 K to 800 K.

2DME↗
DOE OSTI2024

LES and RANS Spray Combustion Analysis of OME 3-5 and n-Dodecane

Clean-burning oxygenated and synthetic fuels derived from renewable power, so-called e-fuels, are a promising pathway to decarbonize compression–ignition engines. Polyoxymethylene dimethyl ethers (PODEs or OMEs) are one candidate of such fuels with good prospects. Their lack of carbon-to-carbon bonds and high concentration of chemically bound oxygen effectively negate the emergence of polycyclic aromatic hydrocarbons (PAHs) and even their precursors like acetylene (C 2 H 2 ), enabling soot-free combustion without the soot-NO x trade-off common for diesel engines. The differences in the spray combustion process for OMEs and diesel-like reference fuels like n-dodecane and their potential implications on engine applications include discrepancies in the observed ignition delay, the stabilized flame lift-off location, and significant deviations in high-temperature flame morphology. For CFD simulations, the accurate modeling and prediction of these differences between OMEs and n-dodecane proved challenging. This study investigates the spray combustion process of an OME 3 − 5 mixture and n-dodecane with advanced optical diagnostics, Reynolds-Averaged Navier–Stokes (RANS), and Large-Eddy Simulations (LESs) within a constant-volume vessel. Cool-flame and high-temperature combustion were measured simultaneously via high-speed (50 kHz) imaging with formaldehyde (CH 2 O) planar laser-induced fluorescence (PLIF) representing the former and line-of-sight OH* chemiluminescence the latter. Both RANS and LES simulations accurately describe the cool-flame development process with the formation of CH 2 O. However, CH 2 O consumption and the onset of high-temperature reactions, signaled by the rise of OH* levels, show significant deviations between RANS, LES, and experiments as well as between n-dodecane and OME. A focus is set on the quality of the simulated results compared to the experimentally observed spatial distribution of OH*, especially in OME fuel-rich regions. The influence of the turbulence modeling is investigated for the two distinct ambient temperatures of 900 K and 1200 K within the Engine Combustion Network Spray A setup. The capabilities and limitations of the RANS simulations are demonstrated with the initial cool-flame propagation and periodic oscillations of CH 2 O formation/consumption during the quasi-steady combustion period captured by the LES.

CFD↗
DOE OSTI2020

Recent Advances in the Application of Functionalized Lignin in Value-Added Polymeric Materials

The quest for converting lignin into high-value products has been continuously pursued in the past few decades. In its native form, lignin is a group of heterogeneous polymers comprised of phenylpropanoids. The major commercial lignin streams, including Kraft lignin, lignosulfonates, soda lignin and organosolv lignin, are produced from industrial processes including the paper and pulping industry and emerging lignocellulosic biorefineries. Although lignin has been viewed as a low-cost and renewable feedstock to replace petroleum-based materials, its utilization in polymeric materials has been suppressed due to the low reactivity and inherent physicochemical properties of lignin. Hence, various lignin modification strategies have been developed to overcome these problems. Herein, we review recent progress made in the utilization of functionalized lignins in commodity polymers including thermoset resins, blends/composites, grafted functionalized copolymers and carbon fiber precursors. In the synthesis of thermoset resins such as polyurethane, phenol-formaldehyde and epoxy, they are covalently incorporated into the polymer matrix, and the discussion is focused on chemical modifications improving the reactivity of technical lignins. In blends/composites, functionalization of technical lignins is based upon tuning the intermolecular forces between polymer components. In addition, grafted functional polymers have expanded the utilization of lignin-based copolymers to biomedical materials and value-added additives. Different modification approaches have also been applied to facilitate the application of lignin as carbon fiber precursors, heavy metal adsorbents and nanoparticles. These emerging fields will create new opportunities in cost-effectively integrating the lignin valorization into lignocellulosic biorefineries.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Performance of Vehicle Fuel System Elastomers and Plastics with Test Fuels Representing Gasoline Blended with 10% Ethanol (E10) and 16% Isobutanol (iBu16)

The compatibilities of fuel system elastomers and plastics were evaluated for test fuels containing 16 vol.% isobutanol (iBu16) and 10 vol.% ethanol (E10). Elastomers included two fluorocarbons, four acrylonitrile butadiene rubbers (NBRs), and one type of fluorosilicone, neoprene, and epichlorohydrin/ethylene oxide. Plastic materials included four nylon grades, three polyamides, polytetrafluoroethylene (PTFE), polyvinylidene fluoride (PVDF), ethylene tetrafluoroethylene (ETFE), polyphenylene sulfide (PPS), high-density polyethylene (HDPE), polybutylene terephthalate (PBT), polyoxymethylene (POM), flexible polyvinylchloride (PVC), polyetherimide (PEI), polyetheretherketone (PEEK), and a phenol formaldehyde reinforced with glass fiber (GFPF). For each polymer material, the volume, mass, and hardness were measured before and after drying. Dynamic mechanical analysis (DMA) measurements were also performed on the dried specimens.For the elastomer materials the measured properties were similar for both fuels. The fluorocarbons and fluorosilicone swelled the least (~20%), while more moderate (20-45%) expansion occurred for the two NBR hose grades and (ECO). HNBR, neoprene, and silicone exhibited high swelling and softening, which likely precludes their use in many fuel systems. For the plastic materials, the observed swell was low; Nylon 11 swelled around 15%, but otherwise, their measured swell was <10%. Many of the plastics also showed sensitivity to alcohol type, as the E10 test fuel often imparted appreciably higher swell than iBu16. In general, the plastic materials showed good compatibility with the iBu16 and E10 test fuels. Here, the sole exception was the PVC material, which was structurally degraded from exposure to either fuel type. Compositional analysis showed high fuel retention in Nylon 12 and PVC. PVC also experienced a significant reduction in plasticizer compounds following exposure, which resulted in embrittlement and an increase in the glass-to-rubber transition temperature.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2021

Modeling secondary organic aerosol formation from volatile chemical products

Abstract. Volatile chemical products (VCPs) are commonly used consumer and industrial items that are an important source of anthropogenic emissions. Organic compounds from VCPs evaporate on atmospherically relevant timescales and include many species that are secondary organic aerosol (SOA) precursors. However, the chemistry leading to SOA, particularly that of intermediate-volatility organic compounds (IVOCs), has not been fully represented in regional-scale models such as the Community Multiscale Air Quality (CMAQ) model, which tend to underpredict SOA concentrations in urban areas. Here we develop a model to represent SOA formation from VCP emissions. The model incorporates a new VCP emissions inventory and employs three new classes of emissions: siloxanes, oxygenated IVOCs, and nonoxygenated IVOCs. VCPs are estimated to produce 1.67 µg m−3 of noontime SOA, doubling the current model predictions and reducing the SOA mass concentration bias from −75 % to −58 % when compared to observations in Los Angeles in 2010. While oxygenated and nonoxygenated intermediate-volatility VCP species are emitted in similar quantities, SOA formation is dominated by the nonoxygenated IVOCs. Formaldehyde and SOA show similar relationships to temperature and bias signatures, indicating common sources and/or chemistry. This work suggests that VCPs contribute up to half of anthropogenic SOA in Los Angeles and models must better represent SOA precursors from VCPs to predict the urban enhancement of SOA.

Pennington, Elyse A. (ORCID:0000000317362342)↗