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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 OSTI2023

Targeting Oxide Concentration in Tantalum Oxide-Fluoride Anions

The design of both molecular and non-molecular solid materials with specific properties fundamentally relies on the controlled synthesis of crystals with desired functional groups, bonding motifs, polarity, chirality, and more. To this end, fluoride and oxide-fluoride anions have been utilized as basic building units (BBUs) in the synthesis of noncentrosymmetric racemic materials for their ability to create polar axes that facilitate the breaking of an inversion center as demonstrated in a series of compounds with [MF6]2- anions (M = Ti, Zr, Hf). Targeting an analog with a [TaOF5]2- anion, the phase space of (CuO, Ta2O5)/bpy/HF(aq)/H2O (bpy = 2,2′-bipyridine) was investigated and three new compounds with Cu-bpy cations and Ta-fluoride or Ta-oxyfluoride anions were synthesized: [Cu(bpy)2][TaF6], [Cu(bpy)2][Ta2OF10], and [Cu(bpy)F(H2O)2]2[TaF7]∙H2O with the anions [TaF6]-, [Ta2OF10]2-, and [TaF7]2-, respectively. The formation of these anions was found to be a product of both the concentration of hydrofluoric acid in solution and the ratio of metal-oxide starting materials to ligand. This work contributes to the understanding of mixed anion formation in the solid state.

Kamp, Kendall R.↗
DOE OSTI2026

Thermal Stability of LiNi x Mn y Co z O 2 Cathode Materials

Here, the thermal evolution of LiNi x Mn y Co z O 2 (NMC) lithium-ion battery electrode materials is examined at various states of charge (SOC) or lithium concentrations for a variety of Ni:Mn:Co ratios or electrode compositions. Synchrotron X-ray diffraction (XRD) combined with Rietveld analysis shows the onset decomposition temperatures of phases, decomposition products, lattice parameters, and phase fractions as a function of composition and SOC. SOC impacts the lattice parameters of the NMC phase, where a collapse of the c-axis in the NMC phases is noted due to lithium extraction. Among the compositions examined, the low-Ni NMC111 uncycled sample (NMC111 0% SOC) exhibited the highest thermal stability, with a decomposition temperature approximately 250 °C higher than that of NMC532 0% and NMC811 0%. When the SOC exceeds 50% (i.e., more than 0.4 mol of Li ions extracted), the influence of Ni content on the decomposition temperature becomes negligible, with decomposition occurring around 250−300 °C for all compositions. Ni content also affects the decomposition pathways: NMC111 tends to first form a TM 3 O 4 -type phase, where TM represents transition metals, before transforming into a TMO-type phase, whereas most of the NMC811 samples directly decompose into the TMO phase. The presence of metallic phases was confirmed by both XRD and thermogravimetric-differential scanning calorimetry (TGA-DSC) analysis, as a result of heating under inert conditions. The TGA-DSC results suggest that metallic phase formation is favored at lower SOC in samples with a higher Ni content. This work provides comprehensive insight into the thermal degradation pathways of NMC materials as a function of composition, SOC, and temperature.

Peng, Jian [Univ. of New South Wales, Sydney, NSW ↗
DOE OSTI2023

Reaction–Diffusion Coupling Facilitates the Sequential Precipitation of Metal Ions from Battery Feedstock Solutions

Here, the development of new technologies for chemical separations is urgently needed to meet the surging demand for critical materials that has strained resources and caused environmental challenges. Inspired by the classic Liesegang experiment, we demonstrated the separation of critical metal ions based on the coupling of ion diffusion and precipitation kinetics. For this purpose, a model feedstock solution simulating dissolved battery electrodes was placed on top of a hydrogel loaded with a precipitating agent, namely sodium hydroxide. As the lithium, manganese, cobalt, and nickel ions diffused into the gel, a gradient of precipitates formed along the length of the reactor. Elemental analysis of the spatially distributed precipitates showed the enrichment of nickel near the gel-solution interface, followed by the formation of an almost pure (>96%) manganese product further along the reactor. Optimization experiments revealed that a sodium hydroxide concentration of 10 mM and a gel/solution volume ratio of 2:1 favored efficient separations. The robustness of the method was demonstrated in four out of five feedstock compositions of typically used battery cathodes. Our proof-of-concept experiments present a paradigm for critical materials separations that does not require specialty chemicals, binding agents, membranes, or toxic solvents.

25 ENERGY STORAGE↗
DOE OSTI2021

A near-infrared optical nanosensor for measuring aerobic respiration in microbial systems

We developed a ratiometric oxygen-sensitive nanosensor and demonstrated application in monitoring metabolic oxygen consumption in microbial samples over time. Based on a near-infrared (NIR) emitting oxygen-quenched luminophore, platinum(II) octaethylporphine ketone (PtOEPK), along with a stable dioctadecyl dicarbocyanine reference dye (DiD), this nanosensor system provides an advantageous approach for overcoming imaging issues in biological systems, such as autofluorescence and optical scattering in the visible wavelength region. The dyes are encapsulated within a polymer-based nanoparticle matrix to maintain them at a constant ratio in biological samples, precluding the need for complex synthetic approaches. With this constant ratio of the two dyes, the nanosensor response can be measured as a ratio of their two signals, accounting for nanosensor concentration artifacts in measurements. The nanosensors are reversible, which enabled us to temporally monitor systems in which dissolved oxygen concentrations both increase and decrease. These sensors were applied for the monitoring of oxygen in samples of Saccharomyces cerevisiae (brewing yeast) in a 96-well optical fluorescence plate reader format over 60 h. By mixing the nanosensors directly into the sample well with the yeast, we were able to dynamically track metabolic activity changes over time due to varying cell concentration and exposure to an antimicrobial agent. As a result, this system could be a potential platform for high-throughput screening of various species or variants of microbes with unknown metabolic rates in response to external stimuli (antimicrobials, metabolites, etc.).

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Ternary SiGeSn alloy nanocrystals via nonthermal plasma synthesis

We report on the synthesis of ternary SiGeSn nanocrystals (NCs) produced via nonthermal plasma synthesis from silane (SiH 4 ), germane (GeH 4 ), and tetramethylstannane (Sn(CH 3 ) 4 ) precursor sources. Detailed structural, chemical, and vibrational analyses show that all three elements are incorporated both on the NC surface and within the NC core. Incorporation of Sn into the NC core is realized using a secondary injection of SiH 4 and GeH 4 precursor gases in the after-glow region of the plasma, which kinetically traps Sn in the core. We demonstrate compositional tunability of the SiGeSn NCs in which the Si and Ge ratios can be varied broadly at low Sn concentrations. We also show tunability of the Sn content up to ~2 atomic percent as revealed by ICP-MS analysis. More generally, this report demonstrates how nonthermal plasma synthesis can be used to produce metastable ternary nanostructured alloys involving thermodynamically insoluble constituents.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Lipoprotein(a) is associated with the onset but not the progression of aortic valve calcification

Abstract Aim Lipoprotein(a) [Lp(a)] is a potential causal factor in the pathogenesis of aortic valve disease. However, the relationship of Lp(a) with new onset and progression of aortic valve calcium (AVC) has not been studied. The purpose of the study was to assess whether high serum levels of Lp(a) are associated with AVC incidence and progression. Methods and results A total of 922 individuals from the population-based Rotterdam Study (mean age 66.0±4.2 years, 47.7% men), whose Lp(a) measurements were available, underwent non-enhanced cardiac computed tomography imaging at baseline and after a median follow-up of 14.0 [interquartile range (IQR) 13.9–14.2] years. New-onset AVC was defined as an AVC score >0 on the follow-up scan in the absence of AVC on the first scan. Progression was defined as the absolute difference in AVC score between the baseline and follow-up scan. Logistic and linear regression analyses were performed to evaluate the relationship of Lp(a) with baseline, new onset, and progression of AVC. All analyses were corrected for age, sex, body mass index, smoking, hypertension, dyslipidaemia, and creatinine. AVC progression was analysed conditional on baseline AVC score expressed as restricted cubic splines. Of the 702 individuals without AVC at baseline, 415 (59.1%) developed new-onset AVC on the follow-up scan. In those with baseline AVC, median annual progression was 13.5 (IQR = 5.2–37.8) Agatston units (AU). Lipoprotein(a) concentration was independently associated with baseline AVC [odds ratio (OR) 1.43 for each 50 mg/dL higher Lp(a); 95% confidence interval (CI) 1.15–1.79] and new-onset AVC (OR 1.30 for each 50 mg/dL higher Lp(a); 95% CI 1.02–1.65), but not with AVC progression (β: −71 AU for each 50 mg/dL higher Lp(a); 95% CI −117; 35). Only baseline AVC score was significantly associated with AVC progression (P < 0.001). Conclusion In the population-based Rotterdam Study, Lp(a) is robustly associated with baseline and new-onset AVC but not with AVC progression, suggesting that Lp(a)-lowering interventions may be most effective in pre-calcific stages of aortic valve disease.

Kaiser, Yannick (ORCID:0000000168690042)↗
DOE OSTI2021

Fine-root functional trait responses to experimental warming: a global meta-analysis

Whether and how warming alters functional traits of absorptive plant roots remains to be answered across the globe. Tackling this question is crucial to better understanding terrestrial responses to climate change as fine-root traits drive many ecosystem processes. In this work, we carried out a detailed synthesis of fine-root trait responses to experimental warming by performing a meta-analysis of 964 paired observations from 177 publications. Warming increased fine-root biomass, production, respiration and nitrogen concentration as well as decreased root carbon : nitrogen ratio and nonstructural carbohydrates. Warming effects on fine-root biomass decreased with greater warming magnitude, especially in short-term experiments. Furthermore, the positive effect of warming on fine-root biomass was strongest in deeper soil horizons and in colder and drier regions. Total fine-root length, morphology, mortality, life span and turnover were unresponsive to warming. Our results highlight the significant changes in fine-root traits in response to warming as well as the importance of warming magnitude and duration in understanding fine-root responses. These changes have strong implications for global soil carbon stocks in a warmer world associated with increased root-derived carbon inputs into deeper soil horizons and increases in fine-root respiration.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Understanding the Effect of Side Reactions on the Recyclability of Furan–Maleimide Resins Based on Thermoreversible Diels–Alder Network

We studied the effect of side reactions on the reversibility of epoxy with thermoreversible Diels–Alder (DA) cycloadducts based on furan and maleimide chemistry. The most common side reaction is the maleimide homopolymerization which introduces irreversible crosslinking in the network adversely affecting the recyclability. The main challenge is that the temperatures at which maleimide homopolymerization can occur are approximately the same as the temperatures at which retro-DA (rDA) reactions depolymerize the networks. Here we conducted detailed studies on three different strategies to minimize the effect of the side reaction. First, we controlled the ratio of maleimide to furan to reduce the concentration of maleimide groups which diminishes the effects of the side reaction. Second, we applied a radical-reaction inhibitor. Inclusion of hydroquinone, a known free radical scavenger, is found to retard the onset of the side reaction both in the temperature sweep and isothermal measurements. Finally, we employed a new trismaleimide precursor that has a lower maleimide concentration and reduces the rate of the side reaction. Our results provide insights into how to minimize formation of irreversible crosslinking by side reactions in reversible DA materials using maleimides, which is important for their application as novel self-healing, recyclable, and 3D-printable materials.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2021

Southern Ocean latitudinal gradients of cloud condensation nuclei

Abstract. The Southern Ocean region is one of the most pristine in the world and serves as an important proxy for the pre-industrial atmosphere. Improving our understanding of the natural processes in this region is likely to result in the largest reductions in the uncertainty of climate and earth system models. While remoteness from anthropogenic and continental sources is responsible for its clean atmosphere, this also results in the dearth of atmospheric observations in the region. Here we present a statistical summary of the latitudinal gradient of aerosol (condensation nuclei larger than 10 nm, CN10) and cloud condensation nuclei (CCN at various supersaturations) concentrations obtained from five voyages spanning the Southern Ocean between Australia and Antarctica from late spring to early autumn (October to March) of the 2017/18 austral seasons. Three main regions of influence were identified: the northern sector (40–45∘ S), where continental and anthropogenic sources coexisted with background marine aerosol populations; the mid-latitude sector (45–65∘ S), where the aerosol populations reflected a mixture of biogenic and sea-salt aerosol; and the southern sector (65–70∘ S), south of the atmospheric polar front, where sea-salt aerosol concentrations were greatly reduced and aerosol populations were primarily biologically derived sulfur species with a significant history in the Antarctic free troposphere. The northern sector showed the highest number concentrations with median (25th to 75th percentiles) CN10 and CCN0.5 concentrations of 681 (388–839) cm−3 and 322 (105–443) cm−3, respectively. Concentrations in the mid-latitudes were typically around 350 cm−3 and 160 cm−3 for CN10 and CCN0.5, respectively. In the southern sector, concentrations rose markedly, reaching 447 (298–446) cm−3 and 232 (186–271) cm−3 for CN10 and CCN0.5, respectively. The aerosol composition in this sector was marked by a distinct drop in sea salt and increase in both sulfate fraction and absolute concentrations, resulting in a substantially higher CCN0.5/CN10 activation ratio of 0.8 compared to around 0.4 for mid-latitudes. Long-term measurements at land-based research stations surrounding the Southern Ocean were found to be good representations at their respective latitudes; however this study highlighted the need for more long-term measurements in the region. CCN observations at Cape Grim (40∘39′ S) corresponded with CCN measurements from northern and mid-latitude sectors, while CN10 observations only corresponded with observations from the northern sector. Measurements from a simultaneous 2-year campaign at Macquarie Island (54∘30′ S) were found to represent all aerosol species well. The southernmost latitudes differed significantly from both of these stations, and previous work suggests that Antarctic stations on the East Antarctic coastline do not represent the East Antarctic sea-ice latitudes well. Further measurements are needed to capture the long-term, seasonal and longitudinal variability in aerosol processes across the Southern Ocean.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Water Vapor Isotopic Composition During SAIL

Measurements of the stable isotopic composition of water vapor were collected between 21 November 2022 and 1 June 2023 at the SAIL campaign main site in Gothic Colorado. The data were obtained using a Los Gatos Research Triple Water Vapor Isotopic Analyzer from a heated and insulated inlet mounted on the roof of the guest instrument van. Standards were run periodically during the campaign and the data were corrected for humidity-dependent biases and were normalized to the VSMOW/SLAP scale. Uncertainties in dD and d18O are estimated to be 2.28 permil and 0.38 permil, respectively.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Optimization of Sb-doped CdSeTe Solar Cells

The effect of high-temperature annealing (HTA) treatments and Cd-excess during the in-situ doping of CdSeTe:Sb is investigated. Optimized treatments eliminate the wurtzite phase from the as-deposited CdSeTe layer, while facilitating Se intermixing and grain size enhancement before CdCl2 treatment. The improved device stack quality results in a VOC improvement of 250 mV. VOC is further improved by tuning the Cd/Sb flux ratio during CdSeTe:Sb deposition. The lowest defect concentration is achieved at Cd/Sb of 1.4:1, which produced the best VOC CdSeTe:Sb cell with VOC = 849mV, despite a decreased carrier concentration due to the harsh CdCl2 treatment.

14 SOLAR ENERGY↗
DOE OSTI2025

A multivariate library of zirconia metal–organic frameworks with dissolved p -nitroaniline dipoles and concentration-dependent optical and dielectric response

In this work, we show how the combination of soluble non-polar and polar links allows for the preparation of multivariate metal–organic frameworks (MTV MOFs) that exhibit dipolar solid-solution behavior. We prepared a library of PIZOF-2 MOFs with varied concentrations of p -nitroaniline (PNA)-containing moiety embedded within the MTV links. This library forms a partial solid solution up to 30 mol% with input/output composition ratio of 0.536 ± 0.018. MOFs with x > 5 mol% PNA show concentration-dependent hypsochromic dipole–dipole coupling (H-coupling) in the solid-state UV-visible spectra. The MTV library also exhibits a dielectric relaxation event in the broadband dielectric spectra with activation enthalpies and entropies that vary with temperature and PNA content and follow linear Meyer–Neldel compensation relations.

Langlois, Kyle R. [Univ. of Central Florida, Orlan↗
DOE OSTI2020

NNSS Soils Monitoring: Plutonium Valley (CAU 366) FY2019

Desert Research Institute (DRI) conducted a field assessment of the potential for radionuclide-contaminated soil to be transported from the Plutonium Valley Dispersion Sites Contamination Area (CA) because of both wind and storm water runoff. This activity supported U.S. Department of Energy (DOE) Environmental Management Nevada Program (EM NV) efforts to establish post-closure monitoring plans for the Plutonium Valley Dispersion Sites Corrective Action Unit (CAU) 366. The DRI task was intended to identify the likely mechanism(s) of transport and determine the meteorological conditions that might cause the movement of radionuclide-contaminated soils. The emphasis of the work was on collecting sediment transported by channelized storm runoff and measuring airborne dust concentrations and associated wind conditions. These data will facilitate an appropriate post-closure monitoring program. In 2011, DRI installed meteorological monitoring stations north and south of the Plutonium Valley CA—known as Pu Valley North and Pu Valley South, respectively—as well as a fluvial sediment sampling station within the CA. Since installation, temperature, wind speed, wind direction, relative humidity, precipitation, solar radiation, barometric pressure, soil temperature, volumetric soil moisture content, and airborne particulate concentrations have been collected at both meteorological stations. The maximum, minimum, and average or total (as appropriate) for each of these parameters were recorded for each 10-minute interval. The sediment sampling station included an automatically activated sampling pump with collection bottles for suspended sediment, which was activated when sufficient flow was present in the channel, and passive traps for bedload material that was transported down the channel during runoff events. This report presents data collected from these stations during fiscal year (FY) 2019. During the FY2019 (October 1, 2018, through September 30, 2019) reporting period, the warmest month was July and the coldest month was February. Monthly total solar radiation was highest in June or July (depending on the station) and lowest in December. Monthly mean wind speeds were highest during February. At the Pu Valley North station, winds were commonly northerly, northwesterly, and southerly. At the Pu Valley South station, the wind direction was more variable and winds frequently came from most directions, excluding westerly and northwesterly winds. Winds above 15.0 miles per hour (mph) (24.1 kilometers per hour [km/hr]) were frequently southerly at both stations, and less-frequent strong winds were northerly (at the Pu Valley South station) or northwesterly (at the Pu Valley North station). Monthly average relative humidity ranged from 18 percent in August to 62 percent in January and February. Monthly total precipitation ranged from zero at both stations in September to 2.23 inches (in) (56.6 millimeters [mm]) during February at the Pu Valley South station and 2.09 in (53.1 mm) during March at the Pu Valley North station. From October 1, 2018, through September 30, 2019, the total precipitation was 8.23 in (209 mm) and 8.15 in (207 mm) at the Pu Valley South and Pu Valley North stations, respectively. The largest daily precipitation totals of 1.46 in (37.1 mm) and 1.14 in (29.0 mm) occurred at the Pu Valley South and Pu Valley North stations, respectively, on March 6, 2019. However, the ISCO autosampler was not activated during any storm event in FY2019 because the channel water depth measurements were insufficient for suspended sediment sample collection. Additionally, because no significant flow through the channel was indicated, no bedload samples were collected. Light breezes of 0.0 mph to 5.0 mph (0.0 km/hr to 8.0 km/hr) occurred most frequently (approximately 55 percent to 57 percent of the time). The frequency of occurrence diminished exponentially as the wind speed increased such that winds in excess of 25.0 mph (40.2 km/hr) occurred less than 0.01 percent of the time. Winds in excess of 15.0 mph (24.1 km/hr) were most commonly southerly, which is likely controlled by the topography of the valley because topographic highs define the east and west sides of the valley and converge toward the north.The concentrations of PM2.5 (particulate matter with an aerodynamic diameter ≤2.5 micrometers [μm]) and PM10 (particulate matter with an aerodynamic diameter ≤10 μm) in the air generally increase as wind speed increases. However, the particle profiler at the Pu Valley South station regularly malfunctioned, which resulted in poor data quality and a limited period of record within FY2019. Therefore, discussion of the annual dust observations is mostly limited to the Pu Valley North station. At the Pu Valley North station, significant increases in windblown dust concentrations were observed when wind speeds exceeded 15.0 mph (24.1 km/hr), especially during southerly winds. When all wind speeds were considered, high dust concentrations at the Pu Valley North station were frequently associated with northerly, northwesterly, or southerly winds. The majority of PM10 transport at the Pu Valley North station occurred when winds were blowing northerly and northwesterly because of the high frequency of winds up to 15.0 mph (24.1 km/hr). The ratio of PM10 to PM2.5 is a qualitative indicator of the proximity of dust sources to the observation point and the values of the PM10 to PM2.5 ratio tend to be higher nearer to the source. The PM10 to PM2.5 ratio increased from 1.2 to 2.8 with higher wind speeds at the Pu Valley North station. This increase suggests that some locally sourced PM10 was present in the air when local winds exceeded 15.0 mph (24.1 km/hr). Local dust suspension is interpreted during major dust events when peaks in the PM10 to PM2.5 ratio occur simultaneously with the maximum wind speed and the peak PM10 concentration. Analysis of the five major dust events in FY2019 revealed that northerly winds were dominant in three events and southerly winds were dominant in two events. Local suspension of dust within Plutonium Valley is suspected to have occurred during two of the five major events (April 9, 2019, and September 28 to 29, 2019), and a nonlocal source of dust is presumed for the three other major dust events (October 14, 2018; May 16, 2019; and September 2, 2019). The three suspected regional dust transport events exhibited winds that typically did not exceed the 15.0 mph (24.1 km/hr) wind speed threshold for local dust transport and featured PM10 to PM2.5 ratios that indicate large-scale regional dust transport. Similar event characteristics (e.g., wind speed and PM10 concentration) were observed at air monitoring stations approximately 70 mi (113 km) to the northwest within the Tonopah Test Range (TTR). Therefore, these three regional events may not reflect transport from the Plutonium Valley CA. Routine monitoring of meteorological and hydrologic parameters at Plutonium Valley has been discontinued at the request of EM NV, effective at the conclusion of FY2019. Environmental data acquisition has been completed, and both Pu Valley North and Pu Valley South meteorological stations within Plutonium Valley as well as the ISCO autosampler station within the CA were removed on October 14, 2019.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

The coexistence of the streaming instability and the vertical shear instability in protoplanetary disks

The streaming instability is a promising mechanism to induce the formation of planetesimals. Nonetheless, this process has been found in previous studies to require either a dust-to-gas surface density ratio or a dust size that is enhanced compared to observed values. Employing two-dimensional global simulations of protoplanetary disks, we show that the vertical shear instability and the streaming instability in concert can cause dust concentration that is sufficient for planetesimal formation for lower surface density ratios and smaller dust sizes than the streaming instability in isolation, and in particular under conditions that are consistent with observational constraints. This is because dust overdensities forming in pressure bumps induced by the vertical shear instability act as seeds for the streaming instability and are enhanced by it. While our two-dimensional model does not include self-gravity, we find that strong dust clumping and the formation (and dissolution) of gravitationally unstable overdensities can be robustly inferred from the evolution of the maximum or the mean dust-to-gas volume density ratio. The vertical shear instability puffs up the dust layer to an average mid-plane dust-to-gas density ratio that is significantly below unity. We therefore find that reaching a mid-plane density ratio of one is not necessary to trigger planetesimal formation via the streaming instability when it acts in unison with the vertical shear instability.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Experimental and Modeled Assessment of Interventions to Reduce PM2.5 in a Residence during a Wildfire Event

Increasingly large and frequent wildfires affect air quality even indoors by emitting and dispersing fine/ultrafine particulate matter known to pose health risks to residents. With this health threat, we are working to help the building science community develop simplified tools that may be used to estimate impacts to large numbers of homes based on high-level housing characteristics. In addition to reviewing literature sources, we performed an experiment to evaluate interventions to mitigate degraded indoor air quality. We instrumented one residence for one week during an extreme wildfire event in the Pacific Northwest. Outdoor ambient concentrations of PM2.5 reached historic levels, sustained at over 200 μg/m3 for multiple days. Outdoor and indoor PM2.5 were monitored, and data regarding building characteristics, infiltration, and mechanical system operation were gathered to be consistent with the type of information commonly known for residential energy models. Two conditions were studied: a high-capture minimum efficiency rated value (MERV 13) filter integrated into a central forced air (CFA) system, and a CFA with MERV 13 filtration operating with a portable air cleaner (PAC). With intermittent CFA operation and no PAC, indoor corrected concentrations of PM2.5 reached 280 μg/m3, and indoor/outdoor (I/O) ratios reached a mean of 0.55. The measured I/O ratio was reduced to a mean of 0.22 when both intermittent CFA and the PAC were in operation. Data gathered from the test home were used in a modeling exercise to assess expected I/O ratios from both interventions. The mean modeled I/O ratio for the CFA with an MERV 13 filter was 0.48, and 0.28 when the PAC was added. The model overpredicted the MERV 13 performance and underpredicted the CFA with an MERV 13 filter plus a PAC, though both conditions were predicted within 0.15 standard deviation. The results illustrate the ways that models can be used to estimate indoor PM2.5 concentrations in residences during extreme wildfire smoke events.

63 RADIATION, THERMAL, AND OTHER ENVIRON. POLLUTAN↗
DOE OSTI2025

The detrimental ratio ( ρ ): A critical metric complementing coulombic loss for long calendar-life silicon-based lithium-ion batteries

Silicon (Si) is a promising high-capacity anode in lithium-ion batteries but suffers from chronic chemical degradation and capacity fading during calendar aging, greatly hindering its automobile applications. Electrolyte engineering currently relies on conventional evaluation criteria of reducing coulombic consumption, which implicitly presume its equivalence to irreversible capacity loss and complicates battery development. Here, we introduce the detrimental ratio p to quantify the fraction of parasitic species that permanently degrades active material. This metric is independent and crucially complements total coulombic consumption for accurate performance evaluation. We systematically investigate multiple electrolyte formulations using high-precision leakage current measurements, open-circuit-voltage experiments, and post-mortem characterizations. Although some electrolytes exhibit similarly low coulombic consumption, they diverge significantly incapacity retention and p. Especially, dimethyl-carbonate-based localized-high concentration electrolyte can synergically achieve low coulombic consumption and detrimental ratio p during calendar aging, owing to its chemically inert and structurally resilient solidelectrolyte interface with minimal isolated Si material. By contrast, increasing fluoroethylene carbonate (FEC) additive content suppresses electrolyte breakdown but suffers aggravated chemical degradation of more LixSi isolation for irreversible capacity loss with arising p. This study critically reveals that the chemistry-characteristic detrimental ratio p establishes physically informed performance evaluation to pave the way for accelerating battery development.

Calendar aging↗
DOE OSTI2022

Aerosol size distribution changes in FIREX-AQ biomass burning plumes: the impact of plume concentration on coagulation and OA condensation/evaporation

Abstract. The evolution of organic aerosol (OA) and aerosol size distributions within smoke plumes is uncertain due to the variability in rates of coagulation and OA condensation/evaporation between different smoke plumes and at different locations within a single plume. We use aircraft data from the FIREX-AQ campaign to evaluate differences in evolving aerosol size distributions, OA, and oxygen to carbon ratios (O:C) between and within smoke plumes during the first several hours of aging as a function of smoke concentration. The observations show that the median particle diameter increases faster in smoke of a higher initial OA concentration (>1000 µg m−3), with diameter growth of over 100 nm in 8 h – despite generally having a net decrease in OA enhancement ratios – than smoke of a lower initial OA concentration (<100 µg m−3), which had net increases in OA. Observations of OA and O:C suggest that evaporation and/or secondary OA formation was greater in less concentrated smoke prior to the first measurement (5–57 min after emission). We simulate the size changes due to coagulation and dilution and adjust for OA condensation/evaporation based on the observed changes in OA. We found that coagulation explains the majority of the diameter growth, with OA evaporation/condensation having a relatively minor impact. We found that mixing between the core and edges of the plume generally occurred on timescales of hours, slow enough to maintain differences in aging between core and edge but too fast to ignore the role of mixing for most of our cases.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Identifying High Ionic Conductivity Compositions of Ionic Liquid Electrolytes Using Features of the Solvation Environment

Binary mixtures of ionic liquids with molecular solvents are gaining interest in electrochemical applications due to the improvement in their performance over neat ionic liquids. Dilution with suitable molecular solvents can reduce the viscosity and facilitate faster diffusion of ions, thereby yielding substantially higher ionic conductivity than that for a pure ionic liquid. Although viscosity and diffusion coefficients typically behave as monotonic functions of concentration, ionic conductivity often passes through a peak value at an optimum molar ratio of the molecular solvent to the ionic liquid. The ionic conductivity maximum is generally explained in terms of a balance between the ease of charge transport and the concentration of the charge carriers. In this work, fluctuation in the local environment surrounding an ion is invoked as a plausible explanation for the ionic conductivity mechanism with a binary mixture of 1-ethyl-3-methylimidazolium tetrafluoroborate and ethylene glycol as an example. The magnitude of the dynamism in the local environment is captured by measuring the spatial and temporal features of the solvation environment. Standard deviation in the number of ions in the solvation environment serves as a spatial feature, while the cage correlation lifetimes for oppositely charged ions within the first solvation shell serve as a temporal feature. Large standard deviations in the cluster ion population and short cage correlation lifetimes are indicators of highly dynamic ionic environment at the molecular level and consequently yield high ionic conductivity. Such compositions were found to be in good agreement with the optimum ionic liquid mole fractions obtained through experimental measurement. Short cage correlation lifetimes enable the identification of optimum mixture compositions using simulation trajectories significantly shorter than those required to implement the Nernst–Einstein or Einstein formalisms for calculating ionic conductivity. We validated the applicability of this approach across force fields and in six ionic liquid-molecular solvent electrolytes formed with combination of cations, anions, and solvents. We offer a computationally efficient approach of screening ionic liquid-molecular solvent binary mixture electrolytes to identify molar ratios that yield high ionic conductivity.

25 ENERGY STORAGE↗