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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Organic amendments change soil organic C structure and microbial community but not total organic matter on sub-decadal scales

Organic C has many benefits for soil, but it is depleted by tillage and crop harvest, and especially so for biofuel crops. Accordingly, strategies such as partially retaining stover or planting a cover crop can help ameliorate the negative effect of C removal. We used a long-term field experiment to study the impacts of stover retention and planting cover crop on soil organic matter (SOM), its extractable components and the soil microbial community. SOM chemical composition characterization was determined by electrospray ionization (ESI) coupled with Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS) in sequential water, methanol (MeOH), and chloroform (CHCl3) extracts. The characteristics of the soil bacterial community were measured by phospholipid fatty acid (PLFA), real-time quantitative PCR, and 16S rRNA gene sequence. The variations in total SOM content, total microbial biomass, and bacterial population were slight among treatments, but SOM chemical compounds, arbuscular mycorrhizal fungi (AMF) biomass, and bacterial structure changed significantly, and especially so in the coupled application of stover retention and cover crop. Specifically, stover retention enriched more lignin-like compounds in soil, whereas cover crop enriched more condensed hydrocarbons, and had more compounds with an aromaticity index (AI) >0.5. The bacterial community was not altered by the cover crop, but the corn stover retention increased the relative abundances of Myxococcales (Deltaproteobacteria) and decreased that of Actinobacteria. Redundancy analysis (RDA) further unveiled that the bacterial community in the stover treatments had significantly positive association with CHCl3-extracted chemical classes, i.e. unsaturated hydrocarbon and lipid with the coupled application (stover and cover crop), and lignin and protein with the single corn stover treatment. Taken together, our study shows how different C addition practices influence the molecular composition of SOM and the structure of soil microbial communities.

Xu, Jiangbin↗
DOE OSTI2020

Rational design of a uranyl metal-organic framework for the capture and colorimetric detection of organic dyes

A new uranyl containing metal-organic framework, RPL-1: [(UO2)2(C28H18O8)] · H2O (RPL for Radiochemical Processing Laboratory), was prepared, structurally characterized, and the solid-state photoluminescence properties explored. The single crystal X-ray diffraction data reveal the structure of RPL-1 consists of two crystallographically unique three dimensional, interpenetrating nets with a 4,3-connected tbo topology. Each net contains large pores with an average width of 22.8 Å and is formed from monomeric, hexagonal bipyramidal uranyl nodes that are linked via 1,2,4,5-tetrakis(4-carboxyphenyl)benzene (TCPB) linkers. The thermal and photophysical properties of RPL-1 were investigated using thermogravimetric analysis and absorbance, fluorescence, and lifetime spectroscopies. The material displays excellent thermal stability and temperature dependent uranyl and TCBP luminescence. The framework is stable in aqueous media and due to the large void space (constituting 76% of the unit cell by volume) can sequester organic dyes, the uptake of which induces a visible change to the color of the material.

Surbella, Robert G.↗
DOE OSTI2021

Green syntheses of stable and efficient organic dyes for organic hybrid light-emitting diodes

Organic hybrid light-emitting diodes (hybrid-LEDs) employ organic dyes as light converters on top of commercial blue inorganic LEDs, replacing incumbent inorganic phosphor light converters synthesized from rare-earth and/or toxic metallic elements to optimize device environmental sustainability. Here, we present two naturally derived organic dyes for hybrid-LEDs, highlighting stability and efficiency enhancement based on a novel “acceptor–acceptor” molecular design. This “acceptor–acceptor” skeleton comprises theobromine and thiadiazole, two electron-withdrawing groups that lower energy levels and suppress photooxidation. This differentiates these dyes from the widely adopted “donor–acceptor” skeleton, where photooxidation is facilitated by the presence of electron-donating units. Simultaneously, sidechains on organic dyes used to enhance solution processability, crucial for film transparency, introduce an additional photooxidation pathway. With this “acceptor–acceptor” skeleton, the destabilization from sidechains was offset by the stability enhancement from the electronic effects in the backbone. Additionally, when blended within an industrial polymer, poly(styrene-butadiene-styrene) (SBS), their enhanced solubility enables the formation of highly transparent films, crucial for reducing scattering loss in LEDs. Furthermore, resultant dye-SBS films achieved photoluminescence quantum yields (PLQYs) of around 90% under ambient conditions. Taking advantage of their transparency and solution processability, we fabricated a waveguide with this theobromine-dye-SBS composite, which was subsequentially assembled into an edge-lit LED device of no glare and enhanced aesthetics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Organic Nano-Junctions: Linking Nanomorphology and Charge Transport in Organic Semiconductor Nanoparticles for Organic Photovoltaic Devices

In this study, innovative nanoscale devices are developed to investigate the charge transport in organic semiconductor nanoparticles. Using different steps of lithography techniques and dielectrophoresis, planar organic nano-junctions are fabricated from which hole mobilities are extracted in a space charge-limited current regime. Subsequently, these devices are used to investigate the impact of the composition and morphology of organic semiconductor nanoparticles on the charge mobilities. Pure donor nanoparticles and composite donor:acceptor nanoparticles with different donor compositions in their shell are inserted in the nanogap electrode to form the nano-junctions. The results highlight that the hole mobilities in the composite nanoparticles decrease by two-fold compared to pure donor nanoparticles. However, no significant change between the two kinds of composite nanoparticle morphologies is observed, indicating that conduction pathways for the holes are as efficient for donor proportion in the shell from 40% to 60%. Organic photovoltaic (OPV) devices are fabricated from water-based colloidal inks containing the two composite nanoparticles (P3HT:eh-IDTBR and P3HT:o-IDTBR) and no significant change in the performances is observed in accordance with the mobility results. Through this study, the performance of OPV devices have been successfully correlated to the transport properties of nanoparticles having different morphology via innovative nanoscale devices.

42 ENGINEERING↗
DOE OSTI2024

The Ecosystem as Super-Organ/ism, Revisited: Scaling Hydraulics to Forests under Climate Change

Synopsis Classic debates in community ecology focused on the complexities of considering an ecosystem as a super-organ or organism. New consideration of such perspectives could clarify mechanisms underlying the dynamics of forest carbon dioxide (CO2) uptake and water vapor loss, important for predicting and managing the future of Earth’s ecosystems and climate system. Here, we provide a rubric for considering ecosystem traits as aggregated, systemic, or emergent, i.e., representing the ecosystem as an aggregate of its individuals or as a metaphorical or literal super-organ or organism. We review recent approaches to scaling-up plant water relations (hydraulics) concepts developed for organs and organisms to enable and interpret measurements at ecosystem-level. We focus on three community-scale versions of water relations traits that have potential to provide mechanistic insight into climate change responses of forest CO2 and H2O gas exchange and productivity: leaf water potential (Ψcanopy), pressure volume curves (eco-PV), and hydraulic conductance (Keco). These analyses can reveal additional ecosystem-scale parameters analogous to those typically quantified for leaves or plants (e.g., wilting point and hydraulic vulnerability) that may act as thresholds in forest responses to drought, including growth cessation, mortality, and flammability. We unite these concepts in a novel framework to predict Ψcanopy and its approaching of critical thresholds during drought, using measurements of Keco and eco-PV curves. We thus delineate how the extension of water relations concepts from organ- and organism-scales can reveal the hydraulic constraints on the interaction of vegetation and climate and provide new mechanistic understanding and prediction of forest water use and productivity.

Zoology↗
DOE OSTI2024

Anthropogenic extremely low volatility organics (ELVOCs) Govern the Growth of Molecular Clusters over the Southern Great Plains during the Springtime

New particle formation (NPF) and growth govern cloud condensation nuclei (CCN) concentrations in many regions. The mechanisms governing the nucleation of molecular clusters vary substantially in different regions of the atmosphere. Additionally, the growth of these clusters from ~2 to 20 nm sizes is often governed by the availability of extremely low volatility organic vapours (ELVOCs). While the pathways to ELVOC formation from the oxidation of biogenic monoterpenes with ozone is better understood, the chemical and mechanistic pathways for ELVOC formation from oxidation of anthropogenic organics are not well understood. We integrate measurements and three-dimensional regional model simulations with the Weather Research and Forecasting Model coupled to chemistry (WRF-Chem) to understand the processes governing new particle formation and growth and secondary organic aerosol (SOA) formation during the Holistic Interactions of Shallow Clouds, Aerosols and Land Ecosystems (HI-SCALE) field campaign at the Southern Great Plains (SGP) observatory in Oklahoma, and contrast it with a site within the Bankhead National Forest (BNF), Alabama in Southeast USA, where 5-year long measurements will begin in 2024. Simulations show that nucleation rates are at least an order of magnitude higher at SGP compared to BNF during the springtime days (April 28 and May 14, 2016), largely due to lower H2SO4 concentrations at BNF, which are needed for nucleation. In addition, the larger CS at BNF (compared to SGP) increase the loss of molecular clusters by coagulation to pre-existing particles. Among the 8 different nucleation mechanisms in WRF-Chem, we find that the amine+H2SO4 nucleation mechanism dominates at the SGP site, while the pure organic ion induced nucleation mechanism dominates over BNF. Through various WRF-Chem sensitivity simulations, we find that anthropogenic ELVOCs are critical for explaining the growth of newly formed particles and the resulting number size distribution observed near the surface at the SGP site during the daytime. In addition, we show that treating organic particles as semisolid, with strong diffusion-limited uptake of organic vapours, brings model predictions into closer agreement with the observed evolution of particle size distribution. Simulations also predict that anthropogenic SOA, formed by the oxidation of aromatic volatile organic compounds (VOCs), is the dominant organic aerosol component at SGP, while biogenic SOA dominates particle composition at the BNF site in Southeast USA on these days.

Shrivastava, ManishKumar B.↗
DOE OSTI2020

Ion Exchange Gels Allow Organic Electrochemical Transistor Operation with Hydrophobic Polymers in Aqueous Solution

Conjugated-polymer-based organic electrochemical transistors (OECTs) are being studied for applications ranging from biochemical sensing to neural interfaces. While new polymers that interface digital electronics with the aqueous chemistry of life are being developed, the majority of high-performance organic transistor materials are poor at transporting biologically relevant ions. Here, the operating mode of an organic transistor is changed from that of an electrolyte-gated organic field-effect transistor (EGOFET) to that of an OECT by incorporating an ion exchange gel between the active layer and the aqueous electrolyte. This device works by taking up biologically relevant ions from solution and injecting more hydrophobic ions into the active layer. Using poly[2,5-bis(3-tetradecylthiophen-2-yl) thieno[3,2-b]thiophene] as the active layer and a blend of an ionic liquid, 1-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide, and poly(vinylidene fluoride-co-hexafluoropropylene) as the ion exchange gel, four orders of magnitude improvement in device transconductance and a 100-fold increase in kinetics are demonstrated. The ability of the ion-exchange-gel OECT to record biological signals by measuring the action potentials of a Venus flytrap is demonstrated. These results show the possibility of using interface engineering to open up a wider palette of organic semiconductors as OECTs that can be gated by aqueous solutions.

Bischak, Connor G.↗
DOE OSTI2022

Origin of organic matter and organic pores in the overmature Ordovician-Silurian Wufeng-Longmaxi Shale of the Sichuan Basin, China

Organic matter (OM)-hosted pores play important roles in controlling the porosity and gas content of gas shales. However, the control of organic pore development and preservation remains poorly understood, partly because of the inability to distinguish OM types under the scanning electron microscope (SEM). In this study, seven over-mature Wufeng-Longmaxi Shale samples (equivalent vitrinite reflectance 1.93%–3.07%) were investigated with organic petrography and scanning electron microscope to study the origin of OM and development of organic pores in this black shale succession. Correlative light and electron microscopy was employed to examine pore development in individual macerals. Organic petrographic observations show that OM in these over-mature black shales is dominated by pyrobitumen and graptolites (> 90 vol.% of total OM based on point counting). Pyrobitumen mainly occurs as matrix bitumen in the fine-grained matrix, and also as a mixture with clay minerals and fossil cavity infillings. Vitrinite-like particles are minor constituents of OM in the Wufeng-Longmaxi Shale, and their average reflectance, reflectance distribution, and morphology suggest that they may be derived from graptolite fragments lacking diagnostic features and acritarchs. OM type critically controls the development of organic pores. Here, organic pores primarily occur in pyrobitumen, whereas other macerals are mostly non-porous when examined under the SEM. Results of this study provided important insights into OM thermal evolution and organic pore development in source-rock reservoirs, calling for a critical appraisal of OM in black shales with organic petrography in addition to SEM.

03 NATURAL GAS↗
DOE OSTI2022

OCEANFILMS (Organic Compounds from Ecosystems to Aerosols: Natural Films and Interfaces via Langmuir Molecular Surfactants) sea spray organic aerosol emissions – implementation in a global climate model and impacts on clouds

Sea spray aerosol is one of the major sources of atmospheric particulate matter globally. It has increasingly been recognized that organic matter derived from ocean biological precursors contributes significantly to the composition of submicron sea spray and may modify sea spray aerosol impacts on clouds and climate. This paper describes the implementation of the OCEANFILMS (Organic Compounds from Ecosystems to Aerosols: Natural Films and Interfaces via Langmuir Molecular Surfactants) parameterization for sea spray organic aerosol emissions in a global Earth system model, the Energy Exascale Earth System Model (E3SM). OCEANFILMS is a physically based model that links sea spray chemistry with ocean biogeochemistry using a Langmuir partitioning approach. We describe the implementation details of OCEANFILMS within E3SM, compare simulated aerosol fields with observations, and investigate impacts on simulated clouds and climate. Four sensitivity cases are tested, in which organic emissions either strictly add to or strictly replace sea salt emissions (in mass and number) and are either fully internally or fully externally mixed with sea salt. The simulation with internally mixed, added organics agrees reasonably well with observed seasonal cycles of organic matter in marine aerosol and has been selected as the default configuration of the E3SM. In this configuration, sea spray organic aerosol contributes an additional source of cloud condensation nuclei, adding up to 30 cm -3 to Southern Ocean boundary-layer cloud condensation nuclei concentrations (supersaturation = 0.1 %). The addition of this new aerosol source strengthens shortwave radiative cooling by clouds by -0.36 W m -2 in the global annual mean and contributes more than -3.5 W m -2 to summertime zonal mean cloud forcing in the Southern Ocean, with maximum zonal mean impacts of about -4 W m -2 around 50–60°S. This is consistent with a previous top-down, satellite-based empirical estimate of the radiative forcing by sea spray organic aerosol over the Southern Ocean. Through its mechanistic approach, OCEANFILMS offers a path towards improved understanding of the feedbacks between ocean biology, sea spray organic matter, and climate.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Direct Observation of Modulated Radical Spin States in Metal–Organic Frameworks by Controlled Flexibility

Owing to their switchable spin states and dynamic electronic character, organic-based radical species have been invoked in phenomena unique to a variety of fields. When incorporated in solid state materials, generation of organic radicals proves challenging due to aggregation. Metal–organic frameworks (MOFs) are promising candidates for immobilization and stabilization of organic radicals because of the tunable spatial arrangement of organic linkers and metal nodes, which sequesters the reactive species. Herein, a flexible, redox-active tetracarboxylic acid linker bearing two imidazole units was chosen to construct a new Zr 6 -MOF, NU-910, with scu topology. By exploiting the structural flexibility of NU-910, we successfully modulate the dynamics between an isolated organic radical species and an organic radical π-dimer species in the MOF system. Single-crystal X-ray diffraction analysis reveals that through solvent exchange from N,N-diethylformamide to acetone, NU-910 undergoes a structural contraction with interlinker distances decreasing from 8.32 Å to 3.20 Å at 100 K. Organic radical species on the bridging linkers are generated via UV light irradiation. Direct observation of temperature-induced spin switches from an isolated radical species to a magnetically silent radical π-dimer in NU-910 after irradiation in the solid state was achieved via variable-temperature single-crystal X-ray diffraction and variable-temperature electron paramagnetic resonance spectroscopy. Ultraviolet–visible–near infrared spectroscopy and density functional theory calculations further substantiated the formation of a radical cation π-dimer upon irradiation. As a result, this work demonstrates the potential of using flexible MOFs as a platform to modulate radical spin states in the solid phase.

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

New Insights into Secondary Organic Aerosol Formation at the Air–Liquid Interface

Air-liquid interfacial processing of volatile organic compound oxidation has been suggested as an important source of secondary organic aerosols. However, owing to the lack of techniques for in situ air-liquid interface analysis, the detailed interfacial mechanism remains speculative. To obviate this, the analysis of air-liquid interfacial reactions and the dynamics of glyoxal oxidation as a model volatile organic compound using in situ liquid synchrotron-based vacuum ultraviolet single photon ionization mass spectrometry enabled by the system for analysis at the liquid vacuum interface microreactor is reported. This approach allows for determination of reaction intermediates and oxidation products including polymers and oligomers at the air-liquid interface by mass spectral analysis and appearance energy measurements. Furthermore, an expanded reaction mechanism of photooxidation free radical induced reactions as a source of aqueous secondary organic aerosol formation is proposed based on these new results, suggesting that single photon ionization could be applied to provide unique insights into interfacial chemistry changing the earth atmospheric composition.

aqueous secondary organic aerosol, glyoxal, photoo↗
DOE OSTI2025

Toward Computation-Guided Design of Tunable Organic-Inorganic CdS Quantum Dot Binary Superlattices

Combining the advantages of structural programmability in sequence-defined biomimetic molecules and the controllable packing geometry in nanoparticle superlattices, we demonstrate a self-assembled organic-inorganic superlattice whose structure can be altered with the slightest change in the sequence of the organic counterpart. Here, oleate-coated CdS quantum dots (QDs) form a square-packed superlattice with a 1:1 molar equivalence of a di-block amphiphilic peptoid (Nbrpe6Dig) in chloroform. In contrast, no apparent structure is observed in the organic solvent alone. Based on theoretical evidence, we show that the assembly is a binary superlattice where both the CdS QDs and the peptoids serve as building blocks and further predict a correlation between the superlattice structure and the peptoid sequence. The computationally guided prediction is validated by experiments where superlattice transformation is observed with modified peptoids. The mechanism identified in our work inspires new ways to control and tune organic-inorganic hybrid nanomaterial self-assembly.

Qi, Xin↗
DOE OSTI2026

Organic Cation Influence on Organic–Inorganic Thermal Equilibration within 2D Metal Halide Perovskites

Two-dimensional inorganic–organic lead halide perovskites exhibit tunable optoelectronic properties that are dictated by alternating layers of metal halide octahedra and organic cations. In such hybrid materials, vibrational coupling and thermalization between the low mass, insulating, organic cation spacers, and high mass inorganic octahedra remains poorly understood. Here, in this study, using femtosecond infrared-pump electronic-probe (IPEP) spectroscopy, we investigate the role of organic cation identity regarding the kinetics of vibrational energy exchange and sublattice mechanical coupling. Linear aliphatic cation-containing 2D perovskites with 4, 6, or 8 carbons (butylammonium = BA, hexylammonium = HA, and octylammonium = OA) were produced as thin films and mid-infrared pump pulses and then selectively excited organic cation stretch vibrations. Thermal energy introduction was evaluated via visible-wavelength optical probing that conveys inorganic octahedra response, owing to changes in electronic absorption. Multiple distinct spectral shifts appear upon excitation of the organic cations. Following an initial optical Stark shift caused by pump–probe temporal overlap, a redshift occurs within the first 10 ps that we attribute to compression of the octahedra by the expanded organic layers. Subsequently, a blueshift of the bandgap occurs commensurate with equilibration of both sublattices at an elevated temperature with a time constant of 21.8 to 31.6 ps depending on the spacer identity, with thermal energy transfer slowing by nearly 50% for the longest linker. By examining the effect that altered cation identity has on vibrational energy exchange, this work begins to offer routes to tune nonequilibrium response as well as provides insight into the fundamental impacts of organic spacers on thermal energy exchange in perovskite materials.

Peifer, Shoshanna E. [Northwestern Univ., Evanston↗
DOE OSTI2022

The quality of organic amendments affects soil microbiome and nitrogen-cycling bacteria in an organic farming system

Organic amendments are applied in organic farming systems to provide nutrients for crop uptake and to improve soil health. Compost is often favored over fresh manure for food safety reasons, while fresh manure can be a valuable source of readily available nitrogen (N). However, the potential for fresh versus composted manure to differentially affect soil microbial and N-cycling functional communities over multiple seasons remains unknown. We compared the effect of composted vs. fresh cattle manure on soil microbial communities using taxonomic and functional approaches. Soils were collected from field plots with three organic N treatments: control (no amendment), composted manure (compost, 224 kg/ha total N), and fresh manure (manure, 224 kg/ha total N) in an organic production system. Illumina amplicon sequencing was used to comprehensively assess the bacterial community (16S rRNA genes), fungal community (ITS), ureolytic community ( ureC ), chitinolytic community ( chiA ), bacterial ammonia oxidizers (AOB amoA ), and nitrite oxidizers ( Nitrospira nxrB ). The results showed that both compost and manure treatment significantly changed the soil microbial communities. Manure had a stronger effect than compost on soil bacterial and fungal community composition, as well as on the ureolytic and chitinolytic communities, while compost treated soils had higher microbial richness than manure treated soils. Both taxonomic and functional approaches showed that the microbial community was more responsive to fresh manure than to compost. Manure treated soil also had more complex microbial interactions than compost treated soil. The abundance and community composition of N-cycling functional groups often played more limited roles than soil chemical properties (soil organic carbon, extractable organic carbon, and pH) in driving N-cycling processes. Results from our study may guide strategies for the management of organic amendments in organic farming systems and provide insights into the linkages between soil microbial communities and soil function.

Ouyang, Yang↗
DOE OSTI2024

Reduced accrual of mineral-associated organic matter after two years of enhanced rock weathering in cropland soils, though no net losses of soil organic carbon

Abstract Enhanced rock weathering (ERW), the application of crushed silicate rock to soil, can remove atmospheric carbon dioxide by converting it to (bi) carbonate ions or solid carbonate minerals. However, few studies have empirically evaluated ERW in field settings. A critical question remains as to whether additions of crushed rock might positively or negatively affect soil organic matter (SOM)—Earth’s largest terrestrial organic carbon (C) pool and a massive reservoir of organic nitrogen (N). Here, in three irrigated cropland field trials in California, USA, we investigated the effect of crushed meta-basalt rock additions on different pools of soil organic carbon and nitrogen (i.e., mineral-associated organic matter, MAOM, and particulate organic matter, POM), active microbial biomass, and microbial community composition. After 2 years of crushed rock additions, MAOM stocks were lower in the upper surface soil (0–10 cm) of plots with crushed rock compared to unamended control plots. At the 2 sites where baseline pre-treatment data were available, neither total SOC nor SON decreased over the 2 years of study in plots with crushed rock or unamended control plots. However, the accrual rate of MAOM-C and MAOM-N at 0–10 cm was lower in plots with crushed rock vs. unamended controls. Before ERW is deployed at large scales, our results suggest that field trials should assess the effects of crushed rock on SOM pools, especially over multi-year time scales and in different environmental contexts, to accurately assess changes in net C and understand the mechanisms driving interactions between ERW and SOM cycling.

58 GEOSCIENCES↗