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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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Nitrogen- and oxygen-rich organic material indicative of polymerization in pre-aqueous cryochemistry on Bennu’s parent body

Nitrogen-containing organic compounds play key biological roles, and their identification in primitive astromaterials such as meteorites can shed light on the origin of life. However, meteorites are typically contaminated by uncontrolled exposure to Earth. Here we show that pristine samples returned from asteroid Bennu contain polymeric organics exceptionally rich in nitrogen and oxygen. These polymers contain a variety of functional groups including amines, amides, N-heterocycles, and aliphatic and aromatic hydrocarbons, among others. They are seen in a carbonaceous vein with mineral inclusions and in multilayered organic sheets. Their morphology and composition indicate formation from pre-aqueous N-rich precursors and later modification during aqueous alteration. These findings demonstrate that asteroids like Bennu contain complex nitrogen-rich organic phases formed by pre-aqueous and aqueous processes, and they expand the known inventory of potential prebiotic extraterrestrial compounds.

Sandford, Scott A↗
DOE OSTI2020

Safety Evaluation of Nitric Acid Reactions with Non-Polysaccharide Organic Materials

The hazards of non-polysaccharide materials in a transuranic (TRU) waste drum exposed to nitric acid (HNO 3 ) and metal nitrate salts have been evaluated, focusing on sorbents and on resins used in ion-exchange chromatography. The range of sorbent materials can be grouped into two general categories: 1) a variety of polyacrylate and polyacrylamide compounds that incorporate polar carbonyl functional groups designed to sorb protic (i.e., acidic) substrates and solutions; 2) hydrocarbon based polymers that include polystyrene, polybutadiene, and polyethylene derivatives, which are designed to sorb non-polar organic substrates and solutions. The ion-exchange resins are constructed of hydrocarbon based polymeric networks equipped with pendant ionizable functional groups designed to reversibly sorb/desorb ionic species that are targeted for separation from a mobile phase.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2021

Fossil Corals With Various Degrees of Preservation Can Retain Information About Biomineralization-Related Organic Material

Scleractinian corals typically form a robust calcium carbonate skeleton beneath their living tissue. This skeleton, through its trace element composition and isotope ratios, may record environmental conditions of water surrounding the coral animal. While bulk unrecrystallized aragonite coral skeletons can be used to reconstruct past ocean conditions, corals that have undergone significant diagenesis have altered geochemical signatures and are typically assumed to retain insufficient meaningful information for bulk or macrostructural analysis. However, partially recrystallized skeletons may retain organic molecular components of the skeletal organic matrix (SOM), which is secreted by the animal and directs aspects of the biomineralization process. Some SOM proteins can be retained in fossil corals and can potentially provide past oceanographic, ecological, and indirect genetic information. Here, we describe a dataset of scleractinian coral skeletons, aged from modern to Cretaceous plus a Carboniferous rugosan, characterized for their crystallography, trace element composition, and amino acid compositions. We show that some specimens that are partially recrystallized to calcite yield potentially useful biochemical information whereas complete recrystalization or silicification leads to significant alteration or loss of the SOM fraction. Our analysis is informative to biochemical-paleoceanographers as it suggests that previously discounted partially recrystallized coral skeletons may indeed still be useful at the microstructural level.

58 GEOSCIENCES↗
DOE OSTI2020

Predicting the influence of particle size on the glass transition temperature and viscosity of secondary organic material

Abstract Atmospheric aerosols can assume liquid, amorphous semi-solid or glassy, and crystalline phase states. Particle phase state plays a critical role in understanding and predicting aerosol impacts on human health, visibility, cloud formation, and climate. Melting point depression increases with decreasing particle diameter and is predicted by the Gibbs–Thompson relationship. This work reviews existing data on the melting point depression to constrain a simple parameterization of the process. The parameter $$\xi $$ ξ describes the degree to which particle size lowers the melting point and is found to vary between 300 and 1800 K nm for a wide range of particle compositions. The parameterization is used together with existing frameworks for modeling the temperature and RH dependence of viscosity to predict the influence of particle size on the glass transition temperature and viscosity of secondary organic aerosol formed from the oxidation of $$\alpha $$ α -pinene. Literature data are broadly consistent with the predictions. The model predicts a sharp decrease in viscosity for particles less than 100 nm in diameter. It is computationally efficient and suitable for inclusion in models to evaluate the potential influence of the phase change on atmospheric processes. New experimental data of the size-dependence of particle viscosity for atmospheric aerosol mimics are needed to thoroughly validate the predictions.

36 MATERIALS SCIENCE↗
DOE OSTI2023

New signature method for identifying organic material in atmosphere and water samples

The levels of plastic contamination in the earth’s oceans have steadily increased over the past century, creating a threat to marine life and increasing climate change. Several methods have been developed over the past decade to try to determine the amount and accumulation rate of plastic impurities in the ecosystem. These methods have proven promising but suffer from long measurement times, bulky non-mobile systems, and sample degradation. We propose a smaller, faster system that employs an electron beam to examine seawater samples for polyethylene contamination levels. This process generates a full electron and photon energy spectrum analyses based on the subatomic particles generated from electron interactions. Our simulations have already been developed based on the known molecular composition of seawater and polyethylene, showing the possibility of discerning molecular plastics from microorganisms. With a system the size of a suitcase, this system would be easily deployable to remote locations around the world or installed as a monitoring system for manufacturing facilities. This concept could lead to a new methodology for the science of signatures and be applied to other biological hazard investigations, such as general virus detection.

43 PARTICLE ACCELERATORS↗
DOE OSTI2022

High-Energy Solid-State Lithium Batteries with Organic Cathode Materials (Final Report)

Organic materials made from abundant elements via low-energy processes are emerging as sustainable and low-cost alternatives to transition metal oxides as the electrode materials for high- energy batteries in the wake of supply chain and environmental issues associated with critical materials during the transition to clean energy. Organic insertion materials (OIMs) offer material- level energy comparable to transition metal oxides, but they have durability difficulties owing to dissolving in common liquid electrolytes. Combining ceramic-based solid electrolytes with organic electrode materials is one intriguing solution. The goal of this project is to design and synthesize high-energy OIMs, to understand the chemical dynamics and mechanical properties at the OIM-sulfide interface during electrochemical cycling, and to develop methods for constructing the optimum cathode microstructure, which will lead to improved electrochemical performance. The project team has accomplished the following over the last four years: (a) demonstrating that the mechanical softness of organic electrode materials is uniquely beneficial in suppressing crack formation at the electrode-electrolyte interface during cell operation; (b) understanding the interaction between cathode microstructure and the mechanical properties of individual components; and (c) establishing predictive control of cathode microstructure by tuning the mechanical properties of solid electrolytes and OIMs; (d) determining the chemical combability of sulfide electrolyte with high-energy OIMs and finally (f) laying out a road map toward a specific energy of 500 Wh kg -1 for solid-state lithium batteries. 14 publications resulted from this project.

25 ENERGY STORAGE↗
DOE OSTI2020

Electrochemical Behavior of Copper Ion Complexed with Nanoparticle Organic Hybrid Materials

Nanoscale Organic Hybrid Materials (NOHMs) have unique properties that show potential for their use as novel electrolytes that can interact with redox active species. In this work, we probe the effects of adding poly(ethyleneimine)-based NOHMs (NOHM-I-PEI) on copper ion electrochemical reactions. As NOHM-I-PEI is added to a solution containing Cu(II), the voltammetric peak current decreases. This is likely caused by strong complex formation between the PEI nitrogen and the copper, similar to complexation observed in solutions of the polymer with copper. Upon copper addition to a NOHM-I-PEI solution, the pH decreases from 10.1, plateauing at pH = 5.3 at ~3:1 N:Cu ratio indicating that Cu(II) displaces protons. The UV–visible spectra exhibit a Cu-PEI peak, the intensity of which levels off at ~2.8 N:Cu. Acid titration of the N-moieties of the PEI reveals three inflections corresponding to N-environments in the PEI. Upon controlling the pH of the solution by buffering, the "sequestration" of Cu(II) is found to occur when there are unprotonated nitrogens present in the NOHM-I-PEI system; this phenomenon is also supported by UV-vis results. Furthermore, this work highlights the potential of and the design of NOHMs to carry charged electroactive species in solutions along with key factors to control for optimal function.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Polymeric Electron-Selective Contact for Crystalline Silicon Solar Cells with an Efficiency Exceeding 19%

Carrier-selective contacts have become a prominent path forward toward efficient crystalline silicon (c-Si) photovoltaics. Among the proposed contacting materials, organic materials may offer simplified and low-cost processing compared with typical vacuum deposition techniques. In this paper, branched polyethylenimine (b-PEI) is presented as an electron-transport layer (ETL) for c-Si solar cells. The incorporation of a b-PEI interlayer between c-Si(n) and Al leads to a low contact resistivity of 24 mΩ cm 2 . A silicon heterojunction solar cell integrated with b-PEI is demonstrated achieving a power conversion efficiency of 19.4%, which improves the benchmark efficiency of a c-Si solar cell with an organic ETL. This electron selectivity of b-PEI is attributed to its Lewis basicity, i.e., electron-donating ability, promoting favorable band bending at the c-Si surface for electron transport. Moreover, several other Lewis base polymers perform as efficient ETLs in organic/c-Si hybrid devices, indicating Lewis basicity could be a guideline for future organic ETL design.

14 SOLAR ENERGY↗
DOE OSTI2022

Impacts of Bond Type and Grafting Density on the Thermal, Structural, and Transport Behaviors of Nanoparticle Organic Hybrid Materials–Based Electrolytes

Nanoscale Organic Hybrid Materials (NOHMs) consist of polymers tethered to a nanoparticle surface, and NOHMs formed with an ionic bond between the polymer and nanoparticle have been proposed for electrochemical applications. NOHMs exhibit negligible vapor pressure, chemical tunability, oxidative thermal stability, and high ionic conductivity making them attractive in reactive and separation systems. In this study, NOHMs are synthesized by tethering Jeffamine M2070 (HPE) to SiO 2 nanocores via ionic (NOHM-I-HPE) and covalent (NOHM-C-HPE) bonding to investigate the effect of the bond type on the thermal, structural and transport properties of the tethered HPE. In the neat state, NOHM-C-HPE displays the highest thermal stability in a nitrogen atmosphere, while NOHM-I-HPE is the most stable under oxidative conditions. Small-angle neutron scattering (SANS) reveals the presence of multiple types of HPE polymers in aqueous solutions of NOHM-I-HPE (i.e., tethered, interacting, and free), whereas only tethered HPE is observed in NOHM-C-HPE systems. Moreover, the SANS profiles identify clustering of NOHM-C-HPE in aqueous solutions, but not in the corresponding NOHM-I-HPE solutions, suggesting that the free HPE chains stabilize the dispersion of NOHM-I-HPE. Furthermore, the results of this study elucidate how the bond type and grafting density can be used to tune the properties of NOHMs.

25 ENERGY STORAGE↗
DOE OSTI2020

Splitting Mono- and Di-Branched Alkane Isomers by a Robust Aluminum-Based Metal-Organic Framework Material with Optimal Pore Dimensions

The separation of alkanes with different degrees of branching, particularly mono- and dibranched isomers, represents a challenging yet important industrial process for the production of premium gasoline blending components with high octane number. We report here the separation of linear/monobranched and dibranched alkanes through complete molecular sieving by a robust aluminum-based MOF material, Al-bttotb (H 3 bttotb = 4,4',4"-(benzene-1,3,5-triyltris(oxy))tribenzoicacid). Single- and multicomponent adsorption experiments reveal that the material adsorbs linear and monobranched alkanes, but fully excludes their dibranched isomers. Adsorption sites of alkanes within the MOF channels have been identified by single-crystal X-ray diffraction studies, and the adsorption mechanism was explored through computational calculations and modeling. The highly selective adsorption of the MOF should be attributed to its optimal pore dimensions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Search for active and inactive ion insertion sites in organic crystalline materials

The position of mobile active and inactive ions, specifically ion insertion sites, within organic crystals, significantly affects the properties of organic materials used for energy storage and ionic transport. Identifying the positions of these atomic (and ionic) sites in an organic crystal is challenging, especially when the element has low X-ray scattering power, such as lithium (Li) and hydrogen, which are difficult to detect by powder X-ray diffraction. First-principles calculations, exemplified by density functional theory (DFT), are very practical for confirming the relative stability of ion positions in materials. However, the lack of effective strategies to identify ion sites in these organic crystalline frameworks renders this task extremely challenging. This work presents two algorithms: the (i) efficient location of ion insertion sites from extrema in electrostatic local potential and charge density (ELIISE), and the (ii) ElectRostatic InsertioN (ERIN), which leverage charge density and electrostatic potential fields accessed from first-principles calculations, combined with the Simultaneous Ion Insertion and Evaluation (SIIE) workflow. SIIE inserts all ions simultaneously—to determine ion positions in organic crystals. We demonstrate that these methods accurately reproduce known ion positions in 16 organic materials and identify previously overlooked low-energy sites in tetralithium 2,6-naphthalenedicarboxylate (Li4NDC), an organic electrode material, highlighting the importance of inserting all ions simultaneously, as in the SIIE workflow. These algorithms are also integrated with off-the-shelf machine learning potentials, yielding promising results comparable to first-principles findings.

Gopidi, Harshan Reddy [Argonne National Laboratory↗
DOE OSTI2022

Intrinsic glassy-metallic transport in an amorphous coordination polymer

Conducting organic materials, such as doped organic polymers, molecular conductors and emerging coordination polymers4, underpin technologies ranging from displays to flexible electronics. Realizing high electrical conductivity in traditionally insulating organic materials necessitates tuning their electronic structure through chemical doping6. Furthermore, even organic materials that are intrinsically conductive, such as single-component molecular conductors, require crystallinity for metallic behavior. However, conducting polymers are often amorphous to aid durability and processability. Using molecular design to produce high conductivity in undoped amorphous materials would enable tunable and robust conductivity in many applications, but there are no intrinsically conducting organic materials that maintain high conductivity when disordered. Here we report an amorphous coordination polymer, Ni tetrathiafulvalene tetrathiolate, which displays markedly high electronic conductivity (up to 1,200 S cm –1 ) and intrinsic glassy-metallic behavior. Theory shows that these properties are enabled by molecular overlap that is robust to structural perturbations. This unusual set of features results in high conductivity that is stable to humid air for weeks, pH 0–14 and temperatures up to 140 °C. Furthermore, these findings demonstrate that molecular design can enable metallic conductivity even in heavily disordered materials, raising fundamental questions about how metallic transport can exist without periodic structure and indicating exciting new applications for these materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Analysis of Organic Electron Materials using Neutron Scattering (Final Report)

Neutron scattering is a powerful suite of measurement techniques that enable unique analysis of structure and dynamics of a wide variety of materials. Specifically, neutrons interact strongly with protons, which enables excellent contrast in light element organic materials that cannot be obtained with any other measurements. This series of three proposals focused on using inelastic neutron scattering (INS) to study the vibrations (dynamics) of the organic molecules involved in organic electronic devices. Our main goals were to demonstrate that INS is capable of elucidating new, useful, and unique knowledge about organic electronic samples that could be used to improve the function of devices or to solve outstanding problems that could not be solved using other measurement techniques. Since all of the goal involved using INS or other neutron techniques to do something “new” a large part of the effort was focused on complex data interpretation and development of modeling workflows that could be used by other members of the organic electronics community to study their materials. To facilitate the goal of making INS measurements more accessible to a broader community and for a wider range of materials, we optimized and engineered the computational workflows to be well documented, publicly available, and user friendly. The individual titles of the three sequential DOE-BES awards are: (1) Engineering doping profiles in organic semiconducting materials, (2) Measurement and modeling of molecular dopant structure and dynamics, and (3) Quantification of Dynamic Disorder in Electronic and Excitonic Organic Materials. For readability, this report is organized to highlight the progress of the research thematically. Many of the ideas started in one grant period and then spilled over into later awards and collaborative research.

36 MATERIALS SCIENCE↗