SEARCH · Engineering Papers

Results for “simulated emission”

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.

SourceResearch connectionFrom yearThrough year

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,153 records · Page 64

All sources NASA NTRS DOE OSTI

NASA NTRS2015

Laser Induced Fluorescence Spectroscopy of Neutral and Ionized Polycyclic Aromatic Hydrocarbons in the Cosmic Simulation Chamber

Polycyclic aromatic hydrocarbon (PAH) molecules are considered the best carriers to account for the ubiquitous infrared emission bands. PAHs have also been proposed as candidates to explain the diffuse interstellar bands (DIBs), a series of absorption features seen on the interstellar extinction curve and are plausible carriers for the extended red emission (ERE), a photoluminescent process associated with a wide variety of interstellar environments. Extensive efforts have been devoted over the past two decades to characterize the physical and chemical properties of PAH molecules and ions in space. Absorption spectra of PAH molecules and ions trapped in solid matrices have been compared to the DIBs. Absorption spectra of several cold, isolated gas-phase PAHs have also been measured under experimental conditions that mimic the interstellar conditions. The purpose of this study is to provide a new dimension to the existing spectroscopic database of neutral and single ionized PAHs that is largely based on absorption spectra by adding emission spectroscopy data. The measurements are based on the laser induced fluorescence (LIF) technique and are performed with the Pulsed Discharge Nozzle (PDN) of the COSmIC laboratory facility at NASA Ames laboratory. The PDN generates a plasma in a free supersonic jet expansion to simulate the physical and the chemical conditions in interstellar environments. We focus, here, on the fluorescence spectra of large neutral PAHs and their cations where there is a lack of fluorescence spectroscopy data. The astronomical implications of the data (e.g., ERE) are examined.

Laboratory↗

DOE OSTI2025

Multimessengers from the Radioactive Decay of r -process Nuclei

The radioactive β-decay of nuclei synthesized in the rapid neutron capture process (r-process) releases a variety of particles, including electrons, γ-rays, neutrinos, and neutrons. These particles provide a rich set of multimessenger signals that carry information about the astrophysical environments where neutron-rich nucleosynthesis occurs. In this work, we calculate from first principles the emission spectra resulting from the β-decay of r-process nuclei. Our approach incorporates detailed nuclear structure and decay data to model the energy distributions of each particle species. We couple the spectra with a nuclear reaction network simulation to obtain the temporal evolution of these distributions. We find that the emission distributions vary significantly in time and are nonthermal, with substantial average energies. We investigate these nuclear signals as a direct probe of heavy element formation and show that they are complementary observables to kilonova.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

NASA NTRS2014

Model Evaluation of Methods for Estimating Surface Emissions and Chemical Lifetimes from Satellite Data

Column densities from satellite retrievals can provide valuable information for estimating emissions and chemical lifetimes objectively across the globe. To better understand the uncertainties associated with these estimates, we test four methods using simulated column densities from a point source: a box model approach, a 2D Gaussian fit, an Inverse Radius fit and an Exponentially-Modified Gaussian fit. The model results were simulated using the WRF and CAMx models for the year 2005, for a single point source outside Atlanta in Georgia, USA with specified emissions and three chemical scenarios: no chemical reactions, 12 h chemical lifetime and 1 h chemical lifetime. No other sources were included in the simulations. We find that the box model provides reliable estimates irrespective of plume speed and plume direction, if the plume speed and the chemical lifetime are known accurately. The 2D Gaussian fit was found to be sensitive to plume speed and direction, and requires omnidirectional dispersion in order to have a decent fit. However, the 2D Gaussian fit is only an approximate fit to the data, and the discrepancies mean that the results are dependent on the geographical domain used for the optimization. An Inverse Radius fit is introduced to correct this issue, which is found to provide improved emissions and lifetime estimates. The Exponentially-Modified Gaussian fit also gave improved estimates. It is however dependent on accurate plume rotation such that reported chemical lifetimes with this method could be significantly underestimated.

Emission inventory↗

NASA NTRS1999

Single Bubble Sonoluminescence in Low Gravity and Optical Radiation Pressure Positioning of the Bubble

Several groups of researchers have demonstrated that high frequency sound in water may be used to cause the regular repeated compression and luminescence of a small bubble of gas in a flask. The phenomenon is known as single bubble sonoluminescence (SBSL). It is potentially important because light emitted by the bubble appears to be associated with a significant concentration of energy within the volume of the bubble. Unfortunately, the detailed physical mechanisms causing the radiation of light by oscillating bubbles are poorly understood and there is some evidence that carrying out experiments in a weightless environment may provide helpful clues. In addition, the radiation pressure of laser beams on the bubble may provide a way of simulating weightless experiments in the laboratory. The standard model of SBSL attributes the light emission to heating within the bubble by a spherically imploding shock wave to achieve temperatures of 50,000 K or greater. In an alternative model, the emission is attributed to the impact of a jet of water which is required to span the bubble and the formation of the jet is linked to the buoyancy of the bubble. The coupling between buoyancy and jet formation is a consequence of the displacement of the bubble from a velocity node (pressure antinode) of the standing acoustic wave that drives the radial bubble oscillations. One objective of this grant is to understand SBSL emission in reduced buoyancy on KC-135 parabolic flights. To optimize the design of those experiments and for other reasons which will help resolve the role of buoyancy, laboratory experiments are planned in simulated low gravity in which the radiation pressure of laser light will be used to position the bubble at the acoustic velocity node of the ultrasonic standing wave. Laser light will also be used to push the bubble away from the velocity node, increasing the effective buoyancy. The original experiments on the optical levitation and radiation pressure on bubbles in water by Unger and Marston noted above were carried out using a continuous wave (CW) beam of an Argon laser. For lateral stability the beam had a intensity minimum along its axis. Calculations of the optical radiation force on an SBSL bubble indicate that ion laser technology is a poor choice for providing the magnitude of the average optical radiation force required. Consequently it is necessary to examine various diode-pumped solid state laser technologies. The approach for this part of the research will be to achieve optical levitation of a quiescent bubble based on contemporary laser technology and then to strobe the laser synchronously with the SBSL bubble oscillations.

Thiessen, D. B.↗

DOE OSTI2020

Integrative investigation of dust emissions by dust storms and dust devils in North Africa

Dust aerosols in North Africa account for >50% of the global total; however dust emission areas are still unclear. Based on the analysis of dust storms simulated with the numerical Weather Research and Forecast (WRF) model, satellite aerosol index (AI), and the dust data observed at 300 meteorological stations over 20 years, the spatio-temporal distribution characteristics of dust storm, dust devil and AI are compared and analyzed. From this study, the results show that: 1) There are two dust emission mechanisms: the dynamically-dominated dust storm and thermally-dominated dust devil; 2) Dust storms occur most frequently in Spring and are concentrated in the areas of Grand Erg Occidental Desert to the Erg Chech-Adrar Desert, the northern part of Grand Erg Oriental, the Atouila Desert to the Ouarane Desert, the Mediterranean coast, the eastern side of Nubian Desert and Bodélé Depression; 3) Dust devils occur most frequently from April to August and are mainly concentrated in the central part of North Africa, especially in the southwest of Hoggar Mountains to the west of Air Mountains, the border area of Egypt - Sudan - Libya and the vicinity of Tibesti Plateau; 4) The spatio-temporal distribution of AI is correlated more with the dust devils emission whereas the annual average contributions by dust storms and dust devils are 61.3% and 38.7%, respectively. This study discovers a new area of dust emissions by dust devils, and provides a better explanation for the spatio-temporal distribution of AI in North Africa.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS1993

AVIRIS and TIMS data processing and distribution at the land processes distributed active archive center

The U.S. Government has initiated the Global Change Research program, a systematic study of the Earth as a complete system. NASA's contribution of the Global Change Research Program is the Earth Observing System (EOS), a series of orbital sensor platforms and an associated data processing and distribution system. The EOS Data and Information System (EOSDIS) is the archiving, production, and distribution system for data collected by the EOS space segment and uses a multilayer architecture for processing, archiving, and distributing EOS data. The first layer consists of the spacecraft ground stations and processing facilities that receive the raw data from the orbiting platforms and then separate the data by individual sensors. The second layer consists of Distributed Active Archive Centers (DAAC) that process, distribute, and archive the sensor data. The third layer consists of a user science processing network. The EOSDIS is being developed in a phased implementation. The initial phase, Version 0, is a prototype of the operational system. Version 0 activities are based upon existing systems and are designed to provide an EOSDIS-like capability for information management and distribution. An important science support task is the creation of simulated data sets for EOS instruments from precursor aircraft or satellite data. The Land Processes DAAC, at the EROS Data Center (EDC), is responsible for archiving and processing EOS precursor data from airborne instruments such as the Thermal Infrared Multispectral Scanner (TIMS), the Thematic Mapper Simulator (TMS), and Airborne Visible and Infrared Imaging Spectrometer (AVIRIS). AVIRIS, TIMS, and TMS are flown by the NASA-Ames Research Center ARC) on an ER-2. The ER-2 flies at 65000 feet and can carry up to three sensors simultaneously. Most jointly collected data sets are somewhat boresighted and roughly registered. The instrument data are being used to construct data sets that simulate the spectral and spatial characteristics of the Advanced Spaceborne Thermal Emission and Reflection Radiometer (ASTER) instrument scheduled to be flown on the first EOS-AM spacecraft. The ASTER is designed to acquire 14 channels of land science data in the visible and near-IR (VNIR), shortwave-IR (SWIR), and thermal-IR (TIR) regions from 0.52 micron to 11.65 micron at high spatial resolutions of 15 m to 90 m. Stereo data will also be acquired in the VNIR region in a single band. The AVIRIS and TMS cover the ASTER VNIR and SWIR bands, and the TIMS covers the TIR bands. Simulated ASTER data sets have been generated over Death Valley, California, Cuprite, Nevada, and the Drum Mountains, Utah using a combination of AVIRIS, TIMS, amd TMS data, and existing digital elevation models (DEM) for the topographic information.

Mah, G. R.↗

DOE OSTI2022

Evaluating Basin-Scale Forest Adaptation Scenarios: Wildfire, Streamflow, Biomass, and Economic Recovery Synergies and Trade-Offs

Active forest management is applied in many parts of the western United States to reduce wildfire severity, mitigate vulnerability to drought and bark beetle mortality, and more recently, to increase snow retention and late-season streamflow. A rapidly warming climate accelerates the need for these restorative treatments, but the treatment priority among forest patches varies considerably. We simulated four treatment scenarios across the 3,450 km 2 Wenatchee River basin in eastern Washington, United States. We used a decision support tool (DST) to assess trade-offs and synergies within and among treatments on wildfire risk and smoke emissions, water yield and snow retention, biomass production, and economic return. Treatment scenarios emphasized prescribed burning ( BurnOnly ), biomass production ( MaxBiomass ), gap-based thinning to optimize water yield ( IdealWater ), and a principle-based restoration scenario ( RA1 ). Fire hazard, smoke emissions, and biomass production metrics were evaluated across scenarios using the Forest Vegetation Simulator, and water yields were modeled using the Distributed Hydrology Soil Vegetation Model. Simulations were summarized to both patch- (10 1 –10 2 ha) and subwatershed- (10 3 –10 4 ha) scales, and treatment effects were evaluated against an untreated baseline landscape. We used logic models to rank effect sizes by scenario across metrics along a continuum between −1 (no or weak effect) to +1 (large effect). All treatments produced benefits across one or more ecosystem services and led to synergistic benefits to water yield and wildfire hazard reduction. Tradeoffs among resource benefits were clear in wilderness where reliance on prescribed burning without mechanical treatment increased costs and eliminated the potential for biomass recovery. The BurnOnly scenario improved fire risk metrics and streamflow, but effect sizes were lower compared to other treatments. IdealWater showed the strongest benefits overall, demonstrating the ability to capture multiple resource benefits through spatially explicit thinning. Our study provides a framework for integrating strategic and tactical models that evaluate tradeoffs and synergies gained through varied management approaches. We demonstrate the utility of decision support modeling to enhance management synergies across large landscapes.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS2026

South Asian Monsoon Response to Regional Aerosol Emission Reductions: Insights From RAMIP

Anthropogenic aerosol and associated precursor gas emissions are already declining in many regions and are likely to decline significantly by 2050, with major implications for regional climate. Unlike greenhouse gases, aerosol impacts are spatially heterogeneous and can influence climate both near emission sources and through remote teleconnections. This is particularly important for the South Asian monsoon system, where both local and remote aerosol changes can significantly affect precipitation patterns. Using simulations from the Regional Aerosol Model Intercomparison Project, we examine how local and remote aerosol emission reductions influence South Asian climate across both pre-monsoon and monsoon seasons, including weakening of the elevated heat pump (EHP) mechanism during pre-monsoon months. Our analysis employs 10-member ensembles from 10 CMIP6-era models to compare three experiments with global, South Asian, and East Asian aerosol reductions relative to a high-emission baseline (SSP3-7.0). This experimental design allows us to isolate and quantify the distinct impacts of regional emission changes. Results reveal that global aerosol reductions produce a larger all-India precipitation increase (+0.28 mm day −1 ) than South Asian reductions alone (+0.19 mm day −1 ), with the strongest regional responses over the northern Bay of Bengal, the Western Ghats and Indo-Gangetic Plains. East Asian reductions show uncertain but modest precipitation reductions of 0.2-0.6 mm day −1 over parts of west-central and eastern Indian regions. Pre-monsoon carbonaceous aerosol reductions systematically weaken the EHP, cooling the mid-troposphere over the Himalayan foothills by up to 0.4 K and producing localised anomalous descent that opposes the climatological pre-monsoon ascent. Substantial inter-model diversity exists in the spatial patterns and magnitudes of these responses, highlighting key uncertainties in aerosol–monsoon interactions. The South Asian precipitation response is driven by enhanced land–sea thermal contrast, while the pre-monsoon EHP weakening is attributable exclusively to local South Asian carbonaceous aerosol forcing rather than remote teleconnections. These findings have direct implications for air quality and climate adaptation planning across South Asia as regional aerosol emissions diverge under different development pathways.

cmip6↗

NASA NTRS2014

File Specification for the 7-km GEOS-5 Nature Run, Ganymed Release Non-Hydrostatic 7-km Global Mesoscale Simulation

This document describes the gridded output files produced by a two-year global, non-hydrostatic mesoscale simulation for the period 2005-2006 produced with the non-hydrostatic version of GEOS-5 Atmospheric Global Climate Model (AGCM). In addition to standard meteorological parameters (wind, temperature, moisture, surface pressure), this simulation includes 15 aerosol tracers (dust, sea-salt, sulfate, black and organic carbon), O3, CO and CO2. This model simulation is driven by prescribed sea-surface temperature and sea-ice, daily volcanic and biomass burning emissions, as well as high-resolution inventories of anthropogenic sources. A description of the GEOS-5 model configuration used for this simulation can be found in Putman et al. (2014). The simulation is performed at a horizontal resolution of 7 km using a cubed-sphere horizontal grid with 72 vertical levels, extending up to to 0.01 hPa (approximately 80 km). For user convenience, all data products are generated on two logically rectangular longitude-latitude grids: a full-resolution 0.0625 deg grid that approximately matches the native cubed-sphere resolution, and another 0.5 deg reduced-resolution grid. The majority of the full-resolution data products are instantaneous with some fields being time-averaged. The reduced-resolution datasets are mostly time-averaged, with some fields being instantaneous. Hourly data intervals are used for the reduced-resolution datasets, while 30-minute intervals are used for the full-resolution products. All full-resolution output is on the model's native 72-layer hybrid sigma-pressure vertical grid, while the reduced-resolution output is given on native vertical levels and on 48 pressure surfaces extending up to 0.02 hPa. Section 4 presents additional details on horizontal and vertical grids. Information of the model surface representation can be found in Appendix B. The GEOS-5 product is organized into file collections that are described in detail in Appendix C. Additional details about variables listed in this file specification can be found in a separate document, the GEOS-5 File Specification Variable Definition Glossary. Documentation about the current access methods for products described in this document can be found on the GEOS-5 Nature Run portal: http://gmao.gsfc.nasa.gov/projects/G5NR. Information on the scientific quality of this simulation will appear in a forthcoming NASA Technical Report Series on Global Modeling and Data Assimilation to be available from http://gmao.gsfc.nasa.gov/pubs/tm/.

GEOS-5↗

NASA NTRS2012

The Agricultural Model Intercomparison and Improvement Project (AgMIP): Protocols and Pilot Studies

The Agricultural Model Intercomparison and Improvement Project (AgMIP) is a major international effort linking the climate, crop, and economic modeling communities with cutting-edge information technology to produce improved crop and economic models and the next generation of climate impact projections for the agricultural sector. The goals of AgMIP are to improve substantially the characterization of world food security due to climate change and to enhance adaptation capacity in both developing and developed countries. Analyses of the agricultural impacts of climate variability and change require a transdisciplinary effort to consistently link state-of-the-art climate scenarios to crop and economic models. Crop model outputs are aggregated as inputs to regional and global economic models to determine regional vulnerabilities, changes in comparative advantage, price effects, and potential adaptation strategies in the agricultural sector. Climate, Crop Modeling, Economics, and Information Technology Team Protocols are presented to guide coordinated climate, crop modeling, economics, and information technology research activities around the world, along with AgMIP Cross-Cutting Themes that address uncertainty, aggregation and scaling, and the development of Representative Agricultural Pathways (RAPs) to enable testing of climate change adaptations in the context of other regional and global trends. The organization of research activities by geographic region and specific crops is described, along with project milestones. Pilot results demonstrate AgMIP's role in assessing climate impacts with explicit representation of uncertainties in climate scenarios and simulations using crop and economic models. An intercomparison of wheat model simulations near Obregón, Mexico reveals inter-model differences in yield sensitivity to [CO2] with model uncertainty holding approximately steady as concentrations rise, while uncertainty related to choice of crop model increases with rising temperatures. Wheat model simulations with midcentury climate scenarios project a slight decline in absolute yields that is more sensitive to selection of crop model than to global climate model, emissions scenario, or climate scenario downscaling method. A comparison of regional and national-scale economic simulations finds a large sensitivity of projected yield changes to the simulations' resolved scales. Finally, a global economic model intercomparison example demonstrates that improvements in the understanding of agriculture futures arise from integration of the range of uncertainty in crop, climate, and economic modeling results in multi-model assessments.

Rosenzweig, C.↗

NASA NTRS1979

Near-term hybrid vehicle program, phase 1. Appendix B: Design trade-off studies

The relative attractiveness of various hybrid/electric power train configurations and electrical and mechanical drive-line components was studied. The initial screening was concerned primarily with total vehicle weight and economic factors and identified the hybrid power train combinations which warranted detailed evaluation over various driving cycles. This was done using a second-by-second vehicle simulation program which permitted the calculations of fuel economy, electricity usage, and emissions as a function of distance traveled in urban and highway driving. Power train arrangement possibilities were examined in terms of their effect on vehicle handling, safety, serviceability, and passenger comfort. A dc electric drive system utilizing a separately excited motor with field control and battery switching was selected for the near term hybrid vehicle. Hybrid vehicle simulations showed that for the first 30 mi (the electric range of the vehicle) in urban driving, the fuel economy was 80 mpg using a gasoline engine and 100 mpg using a diesel engine. In urban driving the hybrid would save about 75% of the fuel used by the conventional vehicle and in combined urban/highway driving the fuel saving is about 50%.

Source record↗

NASA NTRS1986

Relativistic dispersion modifications to the cyclotron maser theory of planetary radio emissions

The effects of relativistic dispersion on the electron-cyclotron maser instability are investigated by linear theory, electromagnetic particle simulation, and quasilinear theory. When vsq/csq greater than or = omega pesq/Omega sq for the energetic electrons, the instability is localized just below k c/Omega e = 1, and the growth rate is strongly peaked for emission at 90 deg to the magnetic field. Saturation of the instability is due to perpendicular diffusion in momentum space, and the saturation level increases as omega pe/Omega e is decreased. Applications of the maser instability to the generation of the Earth's auroral kilometric radiation are discussed.

Pritchett, P. L.↗

NASA NTRS1999

Global Simulation of Atmospheric Mercury Concentrations and Deposition Fluxes

Results from a numerical model of the global emissions, transport, chemistry, and deposition of mercury (Hg) in the atmosphere are presented. Hg (in the form of Hg(O) and Hg(II)) is emitted into the atmosphere from natural and anthropogenic sources (estimated to be 4000 and 2100 Mg/ yr, respectively). It is distributed between gaseous, aqueous and particulate phases. Removal of Hg from the atmosphere occurs via dry deposition and wet deposition, which are calculated by the model to be 3300 and 2800 Mg/ yr, respectively. Deposition on land surfaces accounts for 47% of total global deposition. The simulated Hg ambient surface concentrations and deposition fluxes to the Earth's surface are consistent with available observations. Observed spatial and seasonal trends are reproduced by the model, although larger spatial variations are observed in Hg(O) surface concentrations than are predicted by the model. The calculated atmospheric residence time of Hg is -1.7 years. Chemical transformations between Hg(O) and HG(II) have a strong influence on Hg deposition patterns because HG(II) is removed faster than Hg(O). Oxidation of Hg(O) to HG(II) occurs primarily in the gas phase, whereas HG(II) reduction to Hg(O) occurs solely in the aqueous phase. Our model results indicated that in the absence of the aqueous reactions the atmospheric residence time of Hg is reduced to 1.2 from 1.7 years and the Hg surface concentration is -25% lower because of the absence of the HG(II) reduction pathway. This result suggests that aqueous chemistry is an essential component of the atmospheric cycling of Hg.

Shia, Run-Lie↗

DOE OSTI2020

Cloudy-sky contributions to the direct aerosol effect

The radiative forcing of the aerosol–radiation interaction can be decomposed into clear-sky and cloudy-sky portions. Two sets of multi-model simulations within Aerosol Comparisons between Observations and Models (AeroCom), combined with observational methods, and the time evolution of aerosol emissions over the industrial era show that the contribution from cloudy-sky regions is likely weak. A mean of the simulations considered is 0.01±0.1 W m-2. Multivariate data analysis of results from AeroCom Phase II shows that many factors influence the strength of the cloudy-sky contribution to the forcing of the aerosol–radiation interaction. Overall, single-scattering albedo of anthropogenic aerosols and the interaction of aerosols with the short-wave cloud radiative effects are found to be important factors. A more dedicated focus on the contribution from the cloud-free and cloud-covered sky fraction, respectively, to the aerosol–radiation interaction will benefit the quantification of the radiative forcing and its uncertainty range.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Electromagnetic Transient (EMT) Simulation Algorithm for Evaluation of Photovoltaic (PV) Generation Systems

Use of inverter-based resources facilitating renewable energy resources such as photovoltaic (PV) generation is increasing rapidly with decreasing costs and reduced emissions associated. To accommodate such rapid growth of inverter-based resources like PV systems, electromagnetic transient (EMT) simulation models of both PV systems and grids are required to analyze the interaction of PVs in the grid (like the post-event analysis). In addition, the EMT simulation would help with the planning of future power grid with a large number of PVs as well as other inverter-based distributed generation systems. In this paper, the EMT simulation models of PV systems and grids are developed based on the differential algebraic equations (DAEs) representing their EMT dynamics. Furthermore, advanced simulation algorithms including numerical stiffness-based hybrid discretization, DAE clustering and aggregation, multi-order integration, and matrix splitting approaches are applied to accelerate the EMT simulation. The proposed algorithm was applied to 125 PV inverters within 52-bus medium-voltage (MV) distribution grid.

Choi, Jongchan↗

DOE OSTI2025

Sustainable aviation fuel from ethanol: Techno-economic analysis and life cycle analysis

Sustainable aviation fuel (SAF) is crucial for improving energy security, enhancing domestic production, and reducing carbon emissions in the aviation sector. Among various SAF production technologies, the ethanol-to-jet (ETJ) pathway is a promising option due to its economic viability and technological maturity. This study integrates a techno-economic analysis (TEA) and a life cycle analysis (LCA) to evaluate emissions reduction strategies for SAF production via the ETJ pathway, considering use of ethanol derived from both corn grain and corn stover. Conventional corn grain-derived ETJ fuel reduces greenhouse gas (GHG) emissions by 22 % compared to fossil jet fuel, with potential reductions of 26 %–96 % when incorporating renewable energy sources, with a 6 %–32 % increase in the minimum fuel selling price (MFSP). Corn stover-derived ETJ achieves a 77 % GHG reduction but with higher MFSPs compared to corn grain ETJ. Carbon capture and storage (CCS without considering the cost for piping and sequestration, only compression) reduces the emissions of corn grain-derived ETJ by up to 32 gCO 2 e/MJ and enables negative emissions for corn stover-derived ETJ, with MFSP increases ranging from 1 % to 22 %. While carbon capture and utilization (CCU) increase ethanol yield by 47 %, it raises MFSPs by 54 % due to high electricity demand. Sustainable farming practices provide only limited carbon intensity (CI) reductions individually but do offer cumulative benefits when combined. These findings highlight the trade-offs between cost and environmental impact, providing insights to optimize SAF production strategies and support aviation sector goals for emissions reduction.

09 BIOMASS FUELS↗

DOE OSTI2021

Experimental and Theoretical Study of the Electronic Structures of Lanthanide Indium Perovskites LnInO 3

Ternary lanthanide indium oxides LnInO 3 (Ln = La, Pr, Nd, Sm) were synthesized by high-temperature solid-state reaction and characterized by Xray powder diffraction. Rietveld refinement of the powder patterns showed the LnInO 3 materials to be orthorhombic perovskites belonging to the space group Pnma, based on almost-regular InO 6 octahedra and highly distorted LnO 12 polyhedra. Experimental structural data were compared with results from density functional theory (DFT) calculations employing a hybrid Hamiltonian. Valence region X-ray photoelectron and K-shell X-ray emission and absorption spectra of the LnInO 3 compounds were simulated with the aid of the DFT calculations. Photoionization of lanthanide 4f orbitals gives rise to a complex final-state multiplet structure in the valence region for the 4f n compounds PrInO 3 , NdInO 3 , and SmInO 3 , and the overall photoemission spectral profiles were shown to be a superposition of final-state 4f n-1 terms onto the cross-section weighted partial densities of states from the other orbitals. The occupied 4f states are stabilized in moving across the series Pr-Nd-Sm. Band gaps were measured using diffuse reflectance spectroscopy. These results demonstrated that the band gap of LaInO 3 is 4.32 eV, in agreement with DFT calculations. This is significantly larger than a band gap of 2.2 eV first proposed in 1967 and based on the idea that In 4d states lie above the top of the O 2p valence band. However, both DFT and X-ray spectroscopy show that In 4d is a shallow core level located well below the bottom of the valence band. Band gaps greater than 4 eV were observed for NdInO 3 and SmInO 3 , but a lower gap of 3.6 eV for PrInO 3 was shown to arise from the occupied Pr 4f states lying above the main O 2p valence band.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Two-dimensional-lattice-confined single-molecule-like aggregates

Intermolecular distance largely determines the optoelectronic properties of organic matter. Conventional organic luminescent molecules are commonly used either as aggregates or as single molecules that are diluted in a foreigner matrix. They have garnered great research interest in recent decades for a variety of applications, including light-emitting diodes, lasers and quantum technologies, among others. However, there is still a knowledge gap on how these molecules behave between the aggregation and dilution states. Here we report an unprecedented phase of molecular aggregate that forms in a two-dimensional hybrid perovskite superlattice with a near-equilibrium distance, which we refer to as a single-molecule-like aggregate (SMA). By implementing two-dimensional superlattices, the organic emitters are held in proximity, but, surprisingly, remain electronically isolated, thereby resulting in a near-unity photoluminescence quantum yield, akin to that of single molecules. Moreover, the emitters within the perovskite superlattices demonstrate strong alignment and dense packing resembling aggregates, allowing for the observation of robust directional emission, substantially enhanced radiative recombination and efficient lasing. Molecular dynamics simulations together with single-crystal structure analysis emphasize the critical role of the internal rotational and vibrational degrees of freedom of the molecules in the two-dimensional lattice for creating the exclusive SMA phase. Furthermore, this two-dimensional superlattice unifies the paradoxical properties of single molecules and aggregates, thus offering exciting possibilities for advanced spectroscopic and photonic applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗