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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 559 records · Page 31
All sourcesNASA NTRSDOE OSTI
NASA NTRSDate not supplied

Plasma Reduction of Regolith for Oxygen Liberation

As crewed missions to the moon become closer, the focus on in-situ resource utilization efforts has increased. Since lunar soil has abundant oxygen on the surface of the moon, work has been done to process this resource in an efficient manner. Hydrogen reduction of lunar regolith has emerged as a method of liberating oxygen that can be used for fuel and water production. Traditional reduction techniques require high temperatures and increased complexity when dealing with high amounts of silicates. Plasma can reduce silicates efficiently and thus has become of high interest for use in the lunar highlands where silicates exist in high quantities. NASA’s Kennedy Space Center is exploring the use of low temperature plasmas for the reduction of silicates. This work shows that exposing silicates to a hydrogen plasma produces water. Residual gas analysis and optical emission spectroscopy were used to measure the relative quantities of water vapor production and OH (A-X) emission for hydrogen plasma interactions with lunar highland simulant and silica. X-ray photo-electron spectroscopy and scanning electron microscopy/energy-dispersive X-ray spectroscopy were also used to observe surface modifications to the silicates that reflect the key chemical reactions that occurred. From this data, plasma has emerged as a promising solution to produce oxygen on the lunar surface.

Ryan Gott↗
DOE OSTI2016

Evaluation of regional isoprene emission factors and modeled fluxes in California

Accurately modeled biogenic volatile organic compound (BVOC) emissions are a vital input to atmospheric chemistry simulations of ozone and particle formation. BVOC emission models rely on basal emission factor (BEF) distribution maps based on emission measurements and vegetation land-cover data but these critical input components of the models as well as model simulations lack validation by regional scale measurements. We directly assess isoprene emission-factor distribution databases for BVOC emission models by deriving BEFs from direct airborne eddy covariance (AEC) fluxes (Misztal et al., 2014) scaled to the surface and normalized by the activity factor of the Guenther et al. (2006) algorithm. The available airborne BEF data from approx. 10 000 km of flight tracks over California were averaged spatially over 48 defined ecological zones called ecoregions. Consistently, BEFs used by three different emission models were averaged over the same ecoregions for quantitative evaluation. Ecoregion-averaged BEFs from the most current land cover used by the Model of Emissions of Gases and Aerosols from Nature (MEGAN) v.2.1 resulted in the best agreement among the tested land covers and agreed within 10 % with BEFs inferred from measurement. However, the correlation was sensitive to a few discrepancies (either overestimation or underestimation) in those ecoregions where land-cover BEFs are less accurate or less representative for the flight track. The two other land covers demonstrated similar agreement (within 30 % of measurements) for total average BEF across all tested ecoregions but there were a larger number of specific ecoregions that had poor agreement with the observations. Independently, we performed evaluation of the new California Air Resources Board (CARB) hybrid model by directly comparing its simulated isoprene area emissions averaged for the same flight times and flux footprints as actual measured area emissions. The model simulation and the observed surface area emissions agreed on average within 20 %. We demonstrate that the choice of model land-cover input data has the most critical influence on model-measurement agreement and the uncertainty in meteorology inputs has a lesser impact at scales relevant to regional air quality modeling.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1997

Planetary Geophysics and Tectonics

Research supported by grant NAGW-1928 has addressed a variety of problems related to planetary evolution. One important focus has been on questions related to the role of chemical buoyancy in planetary evolution with application to both Venus and the Moon. We have developed a model for the evolution of the Moon (Hess and Parmentier, 1995) in which dense, highly radioactive, late stage magma ocean cumulates sink forming a core. This core heats the overlying, chemically layered mantle giving rise to a heated, chemically well-mixed layer that thickens with time. This Mixed layer eventually becomes hot enough and thick enough that its top begins to melt at a pressure low enough that melt is buoyant, thus creating mare basalts from a high pressure source of the correct composition and at an appropriate time in lunar evolution. In work completed during the last year, numerical experiments on convection in a chemically stably stratified fluid layer heated from below have been completed. These results show us how to calculate the evolution of a mixed layer in the Moon, depending on the heat production in the ilmenite- cumulate core and the chemical stratification of the overlying mantle. Chemical stratification of the mantle after its initial differentiation is would trap heat in the deep interior and prevent the rapid rise of plumes with accompanying volcanism. This trapping of heat in the interior can explain the thickness of the lunar lithosphere as a function of time as well as the magmatic evolution. We show that heat transported to the base of the lithosphere at a rate determined by current estimates of radioactivity in the Moon would not satisfy constraints on elastic lithosphere thickness from tectonic feature associated with basin loading. Trapping heat at depth by a chemically stratified mantle may also explain the absence of global compressional features on the surface that previous models predict for an initially hot lunar interior. For Venus, we developed a model in which the chemical buoyancy of crust and a depleted mantle layer stabilizes the lithosphere for long periods of time and provides a mechanism of episodic planetary evolution (Parmentier and Hess, 1992). Continued thickening of a residual depleted mantle layer eventually suppresses pressure release melting and the creation of depleted mantle. Continued cooling then allows the lithosphere to become heavier than the underlying hotter, undepleted mantle. This repeated instability can occur on time scales appropriate for episodic global resurfacing on Venus. We have also examined the role of the gabbro-eclogite phase transformation on crust and lithosphere stability and as a mechanism of crustal recycling in the absence of plate tectonics. Our work thus far concentrates on the scale of instability that would occur due to cooling or crustal thickening associated with horizontal shortening. Whether repeated overturn can explain the evolution of Venus depends in part on whether sufficient heat transfer can occur between overturns and on constraints provided by understanding observed surface features and evolution.

Parmentier, E. M.↗
NASA NTRS2021

Dione’s Wispy Terrain: A Cryovolcanic Story?

We examine the H2O ice phase on the surface of Dione, one of Saturn's icy satellites, to investigate whether it might harbor cryovolcanic activity induced by a subcrustal body of water. Several studies have searched for such a signature, as summarized in Buratti et al.; however, none has yet produced sufficient evidence to dissipate doubts. In the radiation environment characteristic of Saturn's icy moons, the presence of crystalline H2O ice has been used as a marker of a high-temperature region. Because ion bombardment will, over time, drive crystalline ice toward an increasingly amorphous state, the current phase of the H2O ice can be used to gauge the temporal temperature evolution of the surface. We adopt a technique described by Dalle Ore et al. to map the fraction of amorphous to crystalline H2O ice on Dione's surface, observed by the Cassini Visible and Infrared Mapping Spectrometer, and provide an ice exposure age. We focus on a region observed at high spatial resolution and centered on one of the faults of the Wispy Terrain, which is measured to be fully crystalline. By assuming an amorphous to crystalline ice fraction of 5% (i.e., 95% crystallinity), significantly higher than the actual measurement, we obtain an upper limit for the age of the fault of 152 Ma. This implies that the studied fault has been active in the last ~100 Ma, supporting the hypothesis that Dione might still be active or was active a very short time ago, and similarly to Enceladus, might still be harboring a body of liquid water under its crust.

Saturnian satellites↗
NASA NTRS2012

Precipitation from Space: Advancing Earth System Science

Of the three primary sources of spatially contiguous precipitation observations (surface networks, ground-based radar, and satellite-based radar/radiometers), only the last is a viable source over ocean and much of the Earth's land. As recently as 15 years ago, users needing quantitative detail of precipitation on anything under a monthly time scale relied upon products derived from geostationary satellite thermal infrared (IR) indices. The Special Sensor Microwave Imager (SSMI) passive microwave (PMW) imagers originated in 1987 and continue today with the SSMI sounder (SSMIS) sensor. The fortunate longevity of the joint National Aeronautics and Space Administration (NASA) and Japan Aerospace Exploration Agency (JAXA) Tropical Rainfall Measuring Mission (TRMM) is providing the environmental science community a nearly unbroken data record (as of April 2012, over 14 years) of tropical and sub-tropical precipitation processes. TRMM was originally conceived in the mid-1980s as a climate mission with relatively modest goals, including monthly averaged precipitation. TRMM data were quickly exploited for model data assimilation and, beginning in 1999 with the availability of near real time data, for tropical cyclone warnings. To overcome the intermittently spaced revisit from these and other low Earth-orbiting satellites, many methods to merge PMW-based precipitation data and geostationary satellite observations have been developed, such as the TRMM Multisatellite Precipitation Product and the Climate Prediction Center (CPC) morphing method (CMORPH. The purpose of this article is not to provide a survey or assessment of these and other satellite-based precipitation datasets, which are well summarized in several recent articles. Rather, the intent is to demonstrate how the availability and continuity of satellite-based precipitation data records is transforming the ways that scientific and societal issues related to precipitation are addressed, in ways that would not be otherwise possible. These developments have taken place in parallel with the growth of an increasingly interconnected scientific environment. Scientists from different disciplines can easily interact with each other via information and materials they encounter online, and collaborate remotely without ever meeting each other in person. Likewise, these precipitation datasets are quickly and easily available via various data portals and are widely used. Within the framework of the NASA/JAXA Global Precipitation Measurement (GPM mission, these applications will become increasingly interconnected. We emphasize that precipitation observations by themselves provide an incomplete picture of the state of the atmosphere. For example, it is unlikely that a richer understanding of the global water cycle will be possible by standalone missions and algorithms, but must also involve some component of data, where model analyses of the physical state are constrained alongside multiple observations (e.g., precipitation, evaporation, radiation). The next section provides examples extracted from the many applications that use various high-resolution precipitation products. The final section summarizes the future system for global precipitation processing.

Kucera, Paul A.↗
NASA NTRS2021

First Measurements of Ambient PM2.5 in Kinshasa, Democratic Republic of Congo and Brazzaville, Republic of Congo Using Field-calibrated Low-cost Sensors

Estimates of air pollution mortality in sub-Saharan Africa are limited by a lack of surface observations of fine particulate matter (PM2.5). Despite being large metropolises, Kinshasa, Democratic Republic of the Congo (DRC), population 14.3 million, and Brazzaville, Republic of the Congo (ROC), population 2.4 million, have no reference air pollution monitors at the time of writing. Recently, a few reference monitors have been deployed in other parts of sub-Saharan Africa, including Kampala, Uganda. A low-cost PurpleAir PM2.5 monitor was collocated next to the Kampala US Embassy BAM-1020 (Met One Beta Attenuation Monitor) starting in August 2019. Raw PurpleAir data are strongly correlated with the BAM (r(exp 2) = 0.88), but have a mean absolute error of approximately 14 μg/cu.m. Two calibration models, multiple linear regression and a random forest approach, decrease mean absolute error (MAE) from 14.3 μg/cu.m to 3.4 µg/cu.m or less and improve the the r(exp 2) from 0.88 to 0.96. Given )the similarity in climate and emissions in Kampala, we apply the collocated field correction factors to four PurpleAir sensors in Kinshasa, DRC and one in neighboring Brazzaville, ROC deployed beginning April 2018. Annual average PM2.5 for 2019 in Kinshasa is estimated at 43.5 µg/cu.m, more than 4 times higher than WHO Interim Target 1 of 10 µg/cu.m. Surface PM2.5 and aerosol optical depth were each about 40% lower during the 2020 COVID19 lockdown period compared to the same time period in 2019, which cannot be explained by changes in meteorology or wildfire emissions alone. Our results highlight the need for clean air solutions implementation in the Congo.

Celeste McFarlane↗
DOE OSTI2018

Observationally derived rise in methane surface forcing mediated by water vapour trend

Atmospheric methane (CH4) mixing ratios exhibited a plateau between 1995 and 2006 and have subsequently been increasing. While there are a number of competing explanations for the temporal evolution of this greenhouse gas, these prominent features in the temporal trajectory of atmospheric CH4 are expected to perturb the surface energy balance through radiative forcing, largely due to the infrared radiative absorption features of CH4. However, to date this has been determined strictly through radiative transfer calculations. Here, we present a quantified observation of the time series of clear-sky radiative forcing by CH4 at the surface from 2002 to 2012 at a single site derived from spectroscopic measurements along with line-by-line calculations using ancillary data. There was no significant trend in CH4 forcing between 2002 and 2006, but since then, the trend in forcing was 0.026?±?0.006 (99.7%?CI)?W?m2?yr-1. The seasonal-cycle amplitude and secular trends in observed forcing are influenced by a corresponding seasonal cycle and trend in atmospheric CH4. However, we find that we must account for the overlapping absorption effects of atmospheric water vapour (H2O) and CH4 to explain the observations fully. Thus, the determination of CH4 radiative forcing requires accurate observations of both the spatiotemporal distribution of CH4 and the vertically resolved trends in H2O.

Feldman, Daniel R.↗
NASA NTRSDate not supplied

A21I-1875: Leveraging TEMPO Formaldehyde Observations to Assess Surface Air Quality

Surface ozone (O3) pollution is detrimental to human health, crop yields, and ecosystem productivity. Ground-based ozone observations are sparse and surface ozone retrievals from space are challenging. The process of producing ozone from the oxidation of volatile organic compounds (VOCs) in the presence of nitrogen oxides (NOx) results in formaldehyde (HCHO), which can be observed from satellite and by surface-based remote sensing. From limited field campaign observations, column formaldehyde has been shown to exhibit a strong relationship with surface ozone and, therefore, could be an useful proxy for detecting unmonitored regions of elevated ozone pollution. The spatiotemporal characteristics of this relationship are explored using ground-based Pandora spectrometers and airborne remote sensing data with surface ozone monitors across the United States during recent field campaigns over major cities (TRACER-AQ and STAQS). We extend our analysis to take advantage of HCHO column observations from recently launched Tropospheric Emissions: Monitoring of Pollution (TEMPO), a geostationary satellite over North America. TEMPO observations show preliminary promise in mapping regions of elevated surface ozone from space using column HCHO. We demonstrate the use of column HCHO in assessing the strength of the surface monitoring network, and in detecting the extent of regional ozone exceedances.

Prajjwal Rawat↗
NASA NTRS2015

Exploration Architecture with Quantum Inertial Gravimetry and In-Situ ChipSat Sensors

The Dual Exploration Architecture is a mission concept that combines remote sensing and in-situ observations into a single mission to answer planetary science questions that can only be answered with both types of data. Adoption of dual exploration architectures may short circuit the long, slow cycle of missions to inaccessible bodies by eliminating the need for separate precursor and follow-up missions. Additionally, the dual architecture possesses inherent flexibility that enables the design of adaptive, event-driven missions that are very different from traditional, largely pre-planned missions. Five key observations about the state and trends of planetary science exploration lead us to the dual architecture: increasing complexity of observations; scarcity of future mission opportunities; desire to capture transitory events; continued miniaturization of spacecraft components; and the Mars exploration cycle. Our goal in this study is to explore missions that can only happen using the dual architecture concept and find technology development needs that must be filled for those missions to compete. A survey of historical and current missions finds that opportunities for exploration are becoming less frequent, causing the flexibility and dual-nature elements of each mission to become more common. The dual exploration architecture takes these trends to their far conclusion, attempting to eliminate precursor and follow-up missions while still returning more scientific payoff. A study of the future of planetary science goals through the decadal survey reveals broad applicability of dual missions to solve mysteries that cannot be answered with a traditional mission architecture. These missions fall into three broad classes: choosing a local target from a global survey; dynamic/reactive science; and global in-situ networks. Two example missions of each class are notionally described. A deeper look at these dual architecture classes reveals four technology development needs that must be addressed for wide adoption of dual missions: passive landers; guided atmospheric probes; robust sensing packages; and small, precise orbital instruments. This study pursues a specific focus on two examples of such enabling technologies: the ChipSat and cold atom gravimetry. The ChipSat is a fully functional spacecraft-on-a-chip system that has broad versatility in the dual architecture mission space. Initial studies show that ChipSats could survive as passive impactor landers on bodies up to the size of Europa. Furthermore, COTS (Commercial Off-The-Shelf) components could provide an in-situ sensor suite that readily answers a number of pressing planetary science questions. Cold atom gravimetry uses inertial sensors based on light-pulse atom interferometry in a small form factor to map the gravity field of a body to precision equaling what would normally require two full spacecraft to achieve. The cold atom gravimeter provides an example of how advanced remote sensing capability can enable dual missions by providing greater returns in a significantly smaller package. Using the above two technologies, we study an example dual-architecture mission to both characterize and sample the subsurface oceans at Europa. The greatest scientific return in terms of detecting extraterrestrial life is in those regions where Europa’s ice crust is thin. The identification of regions with thin ice should therefore precede the selection of surface targets and dispatch of probes to those targets. This two-step process, if accomplished by separate flagship-scale missions, might take decades. As a result, a combined mission to both identify thin areas of Europa’s ice and follow up with surface observations at those regions is a good candidate for the dual-exploration architecture. This example mission consists of an orbiter spacecraft carrying a cold atom gravimeter capable of sensing or inferring the ice thickness on regional to local scales, along with a number of ChipSat probes capable of landing on the moon. The small size and weight of the ChipSats allows large numbers of them to be carried, ensuring that enough can be dropped to ensure survival of a minimum number of probes and potentially allowing for the in-situ sampling of multiple locations on the moon. The example missions and Europa case study show that amazing scientific return can obtained from dual-exploration architecture missions with a single launch by breaking the long timescales of planetary exploration and providing the flexibility to capturing transitory events and collect data across the local, regional, and global scales.

Exploration↗
DOE OSTI2020

Why Boron Nitride is such a Selective Catalyst for the Oxidative Dehydrogenation of Propane

Abstract Boron‐containing materials, and in particular boron nitride, have recently been identified as highly selective catalysts for the oxidative dehydrogenation of alkanes such as propane. To date, no mechanism exists that can explain both the unprecedented selectivity, the observed surface oxyfunctionalization, and the peculiar kinetic features of this reaction. We combine catalytic activity measurements with quantum chemical calculations to put forward a bold new hypothesis. We argue that the remarkable product distribution can be rationalized by a combination of surface‐mediated formation of radicals over metastable sites, and their sequential propagation in the gas phase. Based on known radical propagation steps, we quantitatively describe the oxygen pressure‐dependent relative formation of the main product propylene and by‐product ethylene. Free radical intermediates most likely differentiate this catalytic system from less selective vanadium‐based catalysts.

Venegas, Juan M.↗
DOE OSTI2020

Why Boron Nitride is such a Selective Catalyst for the Oxidative Dehydrogenation of Propane

Boron–containing materials, and in particular boron nitride, have recently been identified as highly selective catalysts for the oxidative dehydrogenation of alkanes such as propane. To date, no mechanism exists that can explain both the unprecedented selectivity, the observed surface oxyfunctionalization, and the peculiar kinetic features of this reaction. Here, we combine catalytic activity measurements with quantum chemical calculations to put forward a bold new hypothesis. We argue that the remarkable product distribution can be rationalized by a combination of surface–mediated formation of radicals over metastable sites, and their sequential propagation in the gas phase. Based on known radical propagation steps, we quantitatively describe the oxygen pressure–dependent relative formation of the main product propylene and by–product ethylene. Free radical intermediates most likely differentiate this catalytic system from less selective vanadium–based catalysts.

03 NATURAL GAS↗
DOE OSTI2018

CWRF performance at downscaling China climate characteristics

The performance of the regional Climate-Weather Research and Forecasting model (CWRF) for downscaling China climate characteristics is evaluated using a 1980–2015 simulation at 30 km grid spacing driven by the ECMWF Interim reanalysis (ERI). It is shown that CWRF outperforms the popular Regional Climate Modeling system (RegCM4.6) in key features including monsoon rain bands, diurnal temperature ranges, surface winds, interannual precipitation and temperature anomalies, humidity couplings, and 95th percentile daily precipitation. Even compared with ERI, which assimilates surface observations, CWRF better represents the geographic distributions of seasonal mean climate and extreme precipitation. These results indicate that CWRF may significantly enhance China climate modeling capabilities.

Meteorology & Atmospheric Sciences↗
DOE OSTI2016

Effective methylation of phosphonic acids related to chemical warfare agents mediated by trimethyloxonium tetrafluoroborate for their qualitative detection and identification by gas chromatography-mass spectrometry

The effective methylation of phosphonic acids related to chemical warfare agents (CWAs) employing trimethyloxonium tetrafluoroborate (TMO·BF 4 ) for their qualitative detection and identification by gas chromatography-mass spectrometry (GC-MS) is presented. The methylation occurs in rapid fashion (1 h) and can be conveniently carried out at ambient temperature, thus providing a safer alternative to the universally employed diazomethane-based methylation protocols. Optimization of the methylation parameters led us to conclude that methylene chloride was the ideal solvent to carry out the derivatization, and that even though methylated products can be observed surfacing after only 1 h, additional time was not found to be detrimental but beneficial to the process particularly when dealing with analytes at low concentrations (~10 μg mL -1 ). Due to its insolubility in methylene chloride, TMO·BF 4 conveniently settles to the bottom during the reaction and does not produce additional interfering by-products that may further complicate the GC-MS analysis. We demonstrated the method to successfully methylate a variety of Schedule 2 phosphonic acids, including their half esters, resulting in derivatives that were readily detected and identified using the instrument's spectral library. Most importantly, the method was shown to simultaneously methylate a mixture of the organophosphorus-based nerve agent hydrolysis products: pinacolyl methylphosphonate (PMPA), cyclohexyl methylphosphonate (CyMPA) and ethyl methylphosphonate (EMPA) (at a 10 μg mL - 1 concentration each) in a fatty acid ester-rich organic matrix (OPCW-PT-O 3 ) featured in the 38th Organisation for the Prohibition of Chemical Weapons (OPCW) Proficiency Test. Additionally, the protocol was found to effectively methylate N,N-diethylamino ethanesulfonic acid and N,N-diisopropylamino ethanesulfonic acid that are products arising from the oxidative degradation of the V-series agents VR and VX respectively. This work described herein represents the first report on the use of TMO·BF 4 as a viable, stable and safe agent for the methylation of phosphonic acids and their half esters and within the context of an OPCW Proficiency Test sample analysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Using gap-filled MAIAC AOD and WRF-Chem to estimate daily PM 2.5 concentrations at 1 km resolution in the Eastern United States

To link short-term exposures of air pollutants to health outcomes, scientists must use high temporal and spatial resolution estimates of PM 2.5 concentrations. We develop a daily PM 2.5 product at 1 × 1 km 2 spatial resolution across the eastern United States (east of 90° W) with the aid of 1 × 1 km 2 MAIAC aerosol optical depth (AOD) data, 36 × 36 km 2 WRF-Chem output, 1 × 1 km 2 land-use type from the National Land Cover Database, and 0.125° × 0.125° ERA-Interim re-analysis meteorology. A gap-filling technique is applied to MAIAC AOD data to construct robust daily estimates of AOD when the satellite data are missing (e.g., areas obstructed by clouds or snow cover). The input data are incorporated into a multiple-linear regression model trained to surface observations of PM 2.5 from the EPA Air Quality System (AQS) monitoring network. The model generates a high-fidelity estimate (r 2 = 0.75 using a 10-fold random cross-validation) of daily PM 2.5 throughout the eastern United States. Of the inputs to the statistical model, WRF-Chem output (r 2 = 0.66) is the most important contributor to the skill of the model. MAIAC AOD is also a strong contributor (r 2 = 0.52). Daily PM 2.5 output from our statistical model can be easily integrated into county-level epidemiological studies. The novelty of this project is that we are able to simulate PM 2.5 in a computationally efficient manner that is constrained to ground monitors, satellite data, and chemical transport model output at high spatial resolution (1 × 1 km 2 ) without sacrificing the temporal resolution (daily) or spatial coverage (>2,000,000 km 2 ).

47 OTHER INSTRUMENTATION↗
DOE OSTI2025

A 30-yr high-resolution weather research and forecasting model downscaling data over California and Nevada

This dataset presents a 30-year high resolution meteorological dataset obtained using the WRF model (Advanced version Research WRF version 4.4). We used WRF and European Centre for Medium-Range Weather Forecasts Reanalysis v5 as initial and boundary conditions to generate gridded meteorological variables. A large number of surface weather stations was used for model validation. A multi-physics analysis was first developed to identify a good physics suite extended from 6 November 00 UTC to 10 November 23 UTC, 2018, which included the Camp Fire in northern California. Based on the best physics suite, the downscaling dataset extends from 1 December to 28 February, 1990–2021 and the horizontal domain has 1.5 km grid spacing covering the entire states of California and Nevada in the United States. Comparisons between hourly surface observations and WRF simulations of air temperature, relative humidity and wind speeds show mean absolute errors on the order of (1.6-2.0 C), (10 %) and 1.2–1.5 m s -1 , respectively.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Growth mechanisms of large, faceted crystals grown from solutions

Here, the paper describes optical techniques and methods used to study growth mechanisms and phenomena occurring on multiple faces of real bulk crystals grown from aqueous and organic solutions. Using examples of ionic KDP and molecular trans-stilbene crystals, it shows how in-situ and ex-situ surface observations can be applied to identify growth structures characteristic for the dislocation, two-dimensional (2D), and 3D cluster deposition mechanisms. Results are analyzed and applied to understanding of defects origins and methods for their elimination in practical growth of large, high optical quality crystals.

2D growth mechanism↗
DOE OSTI2022

Using the Black Carbon Particle Mixing State to Characterize the Lifecycle of Biomass Burning Aerosols

The lifecycle of black carbon (BC)-containing particles from biomass burns is examined using aircraft and surface observations of BC mixing state for plume ages from ~15 minutes to 10 days. Because BC is non-volatile and chemically inert, changes in the mixing state of BC-containing particles are driven solely by changes in particle coating, which is mainly secondary organic aerosol (SOA). The coating mass initially increases rapidly (k = 0.84 hr-1), then remains growth relatively constant for 1 to 2 days as plume dilution no longer supports further growth, then decreases slowly until only ~30 % of the maximum coating mass remains after 10 days, (kloss = 0.011 hr-1). The mass ratio of coating-to-core for a BC-containing particle with a 100 nm mass- equivalent diameter BC core reaches a maximum of ~20 after a few hours and drops to ~5 after 10 days of aging. The initial increase in coating mass can be used to determine SOA formation rates. The slow loss of coating material, not captured in global models, comprises the dominant fraction of the lifecycle of these particles. Coating-to-core mass ratios of BC particles in the stratosphere are much greater than those in the free troposphere indicating a different lifecycle.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Ligand-Induced Size-Dependent Circular Dichroism in Quantum Dots

Recent experiments have probed the chiral properties of semiconductor nanocrystal (NC) quantum dots (QDs), but understanding the circular dichroism line shape, excitonic features, and chirality induction mechanism remains a challenge. We propose an atomistic pseudopotential method to model chiral ligand passivated QDs, computing circular dichroism (CD) spectra for CdSe QDs (2.6-3.8 nm). We find strong agreement between calculated and measured line shapes, predicting consistent bisignate line shapes with decreasing CD magnitude as size increases. Further, our analysis reveals the origin of bisignate line shapes, arising from nondegenerate excitons with opposing angular momenta. We also explore the impact of chiral ligand orientation on QD surfaces, observing changes in the optical activity magnitude and sign. This orientation sensitivity offers the means to distinguish ordered from disordered ligand configurations, facilitating the study of order-disorder transitions at ligand-QD interfaces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗