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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 451 records · Page 25
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Insights into the Biomimetic Synthesis of 2D ZnO Nanomaterials through Peptoid Engineering

Achieving predictable biomimetic crystallization using sequence-defined synthetic molecules in mild conditions represents a long-standing challenge in materials synthesis. Herein we report a peptoid-based approach for biomimetic control over the formation of nanostructured ZnO materials in ambient aqueous conditions. A series of two-dimensional (2D) ZnO nanomaterials have been successfully obtained using amphiphilic peptoids with different numbers, ratios, and patterns of various hydrophilic and hydrophobic side chains. By investigating the relationship between peptoid hydrophobicity and the thickness of the resultant ZnO nanomaterials, we found the critical role of peptoid hydrophobicity in the peptoid-controlled ZnO formation. Our results suggest that tuning the hydrophobicity of peptoids can be used to moderate peptoid–ZnO surface interactions, thus controlling the formation of ultrathin (<2.5 nm) 2D ZnO nanomaterials. Here, the peptoid-controlled formation of ZnO nanomaterials was further investigated using ultrasmall-angle X-ray scattering (USAXS). Our work suggests a new approach to synthesizing 2D metal oxide nanomaterials using sequence-defined synthetic molecules.

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

Outdoor performance of a tandem InGaP/Si photovoltaic luminescent solar concentrator

Here, we report the design, fabrication and outdoor characterization of a tandem luminescent solar concentrator/Si multi-junction photovoltaic module. Our tandem LSC/Si device consists of an InGaP LSC functioning as a top cell and a passivated contact Si bottom cell. The LSC comprises of an InGaP microcell array coupled to a polymer waveguide, loaded with CdSe/CdS core-shell quantum dot luminophores. The light trapping efficiency of the LSC waveguide is enhanced by encapsulation with photoluminescence trapping mirrors consisting of dielectric multilayer thin films. We demonstrate the performance of the LSC/Si device through a series of outdoor tests under various irradiance conditions conducted at the National Renewable Energy Laboratory. We report the first outdoor testing data of an LSC/Si tandem module, displaying maintained performance across varied diffusivity conditions for the LSC component. Finally, we model the tandem module performance using a ray optic simulation-based multiphysics model and forecast a pathway for high efficiency tandem LSC/Si module performance.

14 SOLAR ENERGY↗
DOE OSTI2021

Structurally Driven Environmental Degradation of Friction in MoS2 Films

Abstract We report an investigation of the friction mechanisms of MoS 2 thin films under changing environments and contact conditions using a variety of computational and experimental techniques. Molecular dynamics simulations were used to study the effects of water and molecular oxygen on friction and bonding of MoS 2 lamellae during initial sliding. Characterization via photoelectron emission microscopy (PEEM) and Kelvin probe force microscopy (KPFM) were used to determine work function changes in shear modified material within the top few nanometers of MoS 2 wear scars. The work function was shown to change with contact conditions and environment, and shown by density functional theory (DFT) calculations and literature reports to be correlated with lamellae size and thickness of the basally oriented surface layer. Results from nanoscale simulations and macroscale experiments suggest that the evolution of the friction behavior of MoS 2 is linked primarily to the formation or inhibition of a basally oriented, molecularly thin surface film with long-range order.

Curry, John F.↗
DOE OSTI2020

Ambient Ion Trapping and Separations for High Throughput Structurally Selective Material Deposition

While ion mobility coupled to mass spectrometry (IMS/MS) has been increasingly adapted to biological analysis, the structural and molecular specificity offered by IMS/MS has untapped potential for creating novel materials (for energy, catalysis, biomolecular switches etc.) with rationally tailored properties by precisely controlling the chemical structure and composition of these materials. While electrochemical and catalytic properties of the bulk material are understood by mass-selective ion-soft-landing, different structures of one molecule can exhibit distinct properties from the bulk. Many biological phenomenon occur at interfaces and are highly structurally specific. IMS/MS offers means to separate molecules in a sample (which is first ionized and released to gas phase from the condensed phase) based on mass and structure. Species thus separated can potentially be deposited onto surfaces with molecular and structural specificity, to perform fundamental investigations for understanding critical interfacial phenomenon. Key performance metrics for IMS/MS analysis are resolution of separations and sensitivity. Recently developed Structures for Lossless Ion Manipulations (SLIM)4 enabled unprecedented resolution in IMS separations. In addition, high sensitivity was enabled in SLIM due to lossless confinement of ions using radio frequency fields. Thus, SLIM enabled extremely long path length separations (up to 0.1 km thus far) providing efficient separation of molecular ions never before achieved (e.g. isotopologues, D&L amino acids). While SLIM has unprecedented analytical separations power/utility, the use of SLIM platform for depositing mobility and mass selected molecular ions has two specific technological challenges: (a) Pulsed nature of IMS separations and their low duty cycle and (b) the need for a low vacuum of ~4 torr for lossless ion confinement. These limitations lead to long deposition times due to loss of ions generated from the sample. Enabling ion confinement at atmospheric pressure will be path-breaking contribution to the fundamental understanding of ion manipulations and separations and will also enable novel science currently precluded due to the inability of the present technologies to confine ions under ambient conditions. Traditionally used radio frequency fields are ineffective in confining ions at high pressures due to ion/neutral collisions. To address these, we propose to (a) develop methods for confining and manipulating ions for lossless IMS separations at atmospheric pressure enabling high sensitivity and throughput and (b) use the high specificity of IMS/MS and high throughput from ambient ion confinement to perform mobility and mass selective ion deposition at atmospheric pressure. Our goal is to enable the study of the fundamental properties of energy/catalysis materials and biomolecules. This project paves the way for high-throughput, mass and structure selective material deposition for highly specific surface creation/functionalization (discussed in Section 2 of the report). Further, the developments reported continue to push the boundaries of this process to ambient conditions (discussed in Section 3 of the report). We conclude with a list of specific intellectual property and publications which have been the outcome of this funded project.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Development of Improved Noble Liquid Purity Measurements (Final Technical Report)

The main goal of the Detector R&D project supported by this grant, “Development of Improved Noble Liquid Purity Measurements”, was to perform a scoping study of the feasibility of trapping ions in a liquid argon medium using a radiofrequency (RF) quadrupole trap, and to subsequently use the population of trapped ions to make measurements of the properties of the liquid medium. Using RF quadrupole traps immersed in a noble liquid to trap ions may yield new capabilities to detect and quantify the presence of impurities, as well as enabling other measurements of the microphysics in a noble liquid environment. The major activities undertaken during this project include: the development of a simulation of ions in a liquid argon medium; the designing of a prototype RF quadrupole trap; and the setup of hardware to be used in testing the prototype in vacuum and gas conditions. The summary of these major activities is reported here.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Chemistry of Sugar Formation in the Gas Phase: Following the Activated Aldehyde

Sugars are produced by living organisms, and are required building blocks for life as we know it, which raises the foundational question of how sugars formed in a prebiotic environment. The abiotic formose reaction produces sugars from formaldehyde, but our understanding of its initiation step remains murky, with chemists invoking the concept of an “activated aldehyde” to seed this reaction. Singlet hydroxycarbenes, high-energy isomers of aldehydes, were recently reported to facilitate sugar formation under cold, nonaqueous conditions relevant to interstellar environments. Here, we generate singlet methylhydroxycarbene ( 1 CH 3 –C̈–OH) from the photodissociation of pyruvic acid and experimentally measure its gas-phase reaction with d 4 -acetaldehyde using multiplexed photoionization mass spectrometry. The C 4 H 4 D 4 O 2 isomer d 4 -acetoin is the sole product, which we kinetically link to the reactant CH 3 –C̈–OH, and attribute to a carbonyl-ene formation mechanism. We see no evidence of 3-hydroxybutanal, the C–H insertion product expected in carbene chemistry. Using automated exploration we calculate stationary points on the potential energy surface and report master equation rate coefficients from T = 20–600 K, providing quantitative kinetics of this fast reaction for use in chemical models. The prereactive complex in this reaction is stabilized by both hydrogen bonding and electrophilic carbene C═O interactions. These effects create a short-range dynamical bottleneck for the reaction besides the long- and midrange barrierless bottlenecks. Combined with recent reports of 1 HC̈OH production from methanol photodissociation and pyruvic acid production in cold irradiated ices, this work provides evidence that singlet hydroxycarbene + aldehyde chemistry is a feasible path to prebiotic sugar formation.

aldehydes↗
DOE OSTI2022

Bridge Sites of Au Surfaces Are Active for Electrocatalytic CO 2 Reduction

Prior in-situ attenuated total reflectance Fourier transform infrared (ATR-FTIR) studies of electrochemical CO 2 reduction catalyzed by Au, one of the most selective and active electrocatalysts to produce CO from CO 2 , suggest that the reaction proceeds solely on the top sites of the Au surface. This finding is worth updating with an improved spectroelectrochemical system where in-situ IR measurements can be performed under real reaction conditions that yield high CO selectivity. Herein, we report the preparation of a Au-coated Si ATR crystal electrode with both high catalytic activity for CO 2 reduction and strong surface enhancement of IR signals validated in the same spectroelectrochemical cell, which allows us to probe the adsorption and desorption behavior of bridge-bonded *CO species (*CO B ). In this study we find that the Au surface restructures irreversibly to give an increased number of bridge sites for CO adsorption within the initial tens of seconds of CO 2 reduction. By studying the potential-dependent desorption kinetics of *CO B and quantifying the steady-state surface concentration of *CO B under reaction conditions, we further show that *CO B are active reaction intermediates for CO 2 reduction to CO on the Au surface. At medium overpotential, as high as 38% of the reaction occurs on the bridge sites.

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

Relating Measured Component Damage to Assessed Component Reliability in Reliability Integrity Management (RIM)

There is currently no widely agreed detailed general method for licensing a novel plant incorporating novel materials (or materials being deployed in novel environments); in many such situations, there are no directly applicable engineering code cases for decision-makers (including regulators) to rely on. It may be possible to develop an approach to licensing such a plant that is based on the Reliability and Integrity Management (RIM) approach delineated in ASME BPVC Section XI Division 2. NRC Regulatory Guide 1.246, Rev.0, endorses, with conditions, the subject portion of the ASME Code. But that portion of the ASME code is written at a very high level, and there are fundamental technical challenges associated with applying it literally to licensing a real plant. In the RIM approach, applicants need to do the following (among other things): • Allocate target reliabilities to structures, systems, and components (SSCs) that collectively support the top-level plant safety and availability objectives; • Understand failure modes of those SSCs, and the degradation mechanisms that could lead to those failure modes; • Develop and propose a program of surveillances that will identify degradation prior to failure of SSCs; • Provide a means of reporting results, taking actions for anomalous or undesirable conditions, and give the regulator assurance of continued safe operations. Applying RIM in a specific case will call for advances in the state of practice of relating physical observables to functional reliability of certain component types. Except where a given level of damage corresponds to a failed (or nearly failed) state, it is not practical to establish a precise quantitative relationship between physical observables and reliability. This paper focuses on managing risk of passive component failures based on observable damage parameters. A simple approach to cumulative damage modeling will be illustrated with a view to possible use in RIM applications.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2022

Evaluating solvothermal and mechanochemical routes towards the metal–organic framework Mg 2 ( m -dobdc)

Metal–organic frameworks bearing coordinatively unsaturated Mg(II) sites are promising materials for gas storage, chemical separations, and drug delivery due to their low molecular weights and lack of toxicity. Furthermore, there remains a limited number of such MOFs reported in the literature. Herein, we investigate the gas sorption properties of the understudied framework Mg 2 (m-dobdc) (dobdc 4– = 4,6-dioxido-1,3-benzenedicarboxylate) synthesized under both solvothermal and mechanochemical conditions. Both materials are found to be permanently porous, as confirmed by 77 K N 2 adsorption measurements. In particular, Mg 2 (m-dobdc) synthesized under mechanochemical conditions using exogenous organic base displays one of the highest capacities reported to date (6.14 mmol g –1 ) for CO 2 capture in a porous solid under simulated coal flue gas conditions (150 mbar, 40 °C). As such, mechanochemically synthesized Mg 2 (m-dobdc) represents a promising new framework for applications requiring high gas adsorption capacities in a porous solid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Plane-Strain Tension Testing of ATF FeCrAl Cladding (Progress Report)

Performance of advanced accident-tolerant fuel (ATF) claddings must be assessed under all relevant scenarios, including normal and off-normal operating conditions, as well as during a reactivity-initiated accident (RIA). During RIA, the fuel pellet may expand and cause significant loads on cladding, a condition known as pellet cladding mechanical interaction (PCMI), which may even lead to cladding failure. This report describes the fiscal year (FY) 2020 research activities and results from the development of separate-effects testing for ATF cladding candidate iron-chromium-aluminum (FeCrAl) tube specimens under loading conditions expected during RIA/PCMI events. To assess material performance under PCMI, a high strain rate burst test, often termed the modified burst test (MBT), is commonly employed. However, execution of such a test in a hot cell requires significant research. To overcome the complexities of performing MBTs in a hot-cell environment on irradiated samples, a plane-strain tension (PST) test was proposed by several authors as an alternative approach for PCMI testing. A new fixture was developed so that PST specimens could be tested using a more accommodating design for hot-cell manipulators. This report presents the PST fixture design, evaluates the possibility of modifying the specimen geometry, and discusses experimental results with unirradiated Al 6061 and FeCrAl tubes at various lengths. Furthermore, this report discusses the relevance and compatibility of the PST results to RIA scenarios and compares the PST and MBT results.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

Burn parameters affect PAH emissions at conditions relevant for prescribed fires

Wildfire smoke is a health hazard as it contains carcinogenic volatile compounds and fine particulate matter. In particular, exposure to polycyclic aromatic hydrocarbons (PAHs) is a major concern, since these compounds have been recognized as important contributors to the overall carcinogenic risk. In this work, gas and particle-phase PAH emissions from combustion of Eastern White Pine (Pinus strobus) were quantified using time-of-flight mass spectrometry over a range of burn conditions representative of wildfires and prescribed fires, including fuel moisture, heat flux, and oxygen concentration. We found that changing the burn environment lead to a variability of up to 77% in phenanthrene/anthracene emissions. This could explain a large part of the variability in PAH emission factors from biomass combustion reported in the literature. Here, we found that optimal conditions for fuel moisture content of 20–30%, sample heat load of 60 - 70 kW m -2 , and oxygen concentrations of 5–15% can significantly reduce the emissions of heavy molar weight PAHs. Our analysis showed that the relative carcinogenic risk from PAH exposure can be reduced by more than 50% under optimal conditions. In light of the increasing use of prescribed fire for forest management, the relationship between emissions and burn conditions that we have established provides a guidance for assessing the expected health impact from prescription burns, and can inform strategies to reduce PAH emissions from prescribed fire activities.

63 RADIATION, THERMAL, AND OTHER ENVIRON. POLLUTAN↗
DOE OSTI2021

One‐Pot Synthesis of Xanthone by Carbonylative Suzuki Coupling Reaction

Abstract Xanthone derivatives have a dibenzo‐y‐pyrone scaffold which has gained great interest in Medicinal Chemistry due to their diverse biological activities. Usually, its synthesis requires multi‐step synthetic routes using harsh conditions and high catalyst loadings. In this communication, we report for the first time a one‐pot synthesis of the xanthone scaffold based on a carbonylative Suzuki coupling. Iodophenol and (2‐methoxyphenyl)boronic acid were coupled under carbon monoxide, generated from a carbon monoxide surrogate. An experimental data‐based model was built to guide the reaction optimization. The optimized conditions were 1 mol% of a pincer complex as palladium catalyst, 5 equivalents of K 2 CO 3 as base, and DMF:water (7 : 3) as solvent. The robustness of the synthetic method, namely in terms of the reactants scope, was also evaluated. This approach provided the xanthone scaffold in high yields and provided a deep insight into the carbonylative Suzuki couplings.

Loureiro, Daniela R. P.↗
DOE OSTI2026

2025 EIC-France Workshop: Physics Highlights and Perspectives

This document presents a synthesis of the theory contributions and discussions from the 2nd EIC-France Workshop, held at IJCLab (Orsay) on 1-3 December 2025. The workshop brought together members of the French hadron-physics community to review recent theoretical developments relevant to the future Electron-Ion Collider (EIC) and to coordinate national efforts in preparation for its early physics program. The report first summarizes the collider's initial running conditions and luminosity performance, as outlined in the EIC Early Science Matrix. It then provides concise overviews of the theoretical presentations on inclusive, semi-inclusive, exclusive, heavy-flavor, and small-x physics. Based on these discussions, two measurements emerged as especially well suited for early EIC operation and strongly aligned with areas of established French expertise: inclusive diffraction and inclusive quarkonium production. These channels offer clean signatures, robust theoretical interpretability, and direct sensitivity to fundamental QCD phenomena such as gluon saturation, heavy-quark dynamics, and the small-x structure of hadrons and nuclei. In addition, the workshop identified longer-term physics opportunities that will benefit from the full capabilities of the EIC after its ramp-up phase. These include accessing the three-dimensional structure of the pion through the Sullivan process and a broader program of exclusive three-body final states, both of which represent high-impact avenues for exploring hadronic structure and non-perturbative QCD. Together, the elements summarized in this report provide a coherent overview of the strategic priorities and scientific ambitions shaping the French community's contribution to the EIC physics program.

FOS: Physical sciences↗
DOE OSTI2024

Diamond precipitation dynamics from hydrocarbons at icy planet interior conditions

The pressure and temperature conditions at which precipitation of diamond occurs from hydrocarbon mixtures is important for modelling the interior dynamics of icy planets. However, there is substantial disagreement from laboratory experiments, with those using dynamic compression techniques finding much more extreme conditions are required than in static compression. Here we report the time-resolved observation of diamond formation from statically compressed polystyrene, (C 8 H 8 ) n , heated using the 4.5 MHz X-ray pulse trains at the European X-ray Free Electron Laser facility. Diamond formation is observed above 2,500 K from 19 GPa to 27 GPa, conditions representative of Uranus’s and Neptune’s shallow interiors, on 30 μs to 40 μs timescales. This is much slower than may be observed during the ~10 ns duration of typical dynamic compression experiments, revealing reaction kinetics to be the reason for the discrepancy. In conclusion, reduced pressure and temperature conditions for diamond formation has implications for icy planetary interiors, where diamond subduction leads to heating and could drive convection in the conductive ice layer that has a role in their magnetic fields.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

PV module operating conditions and temperature measurements: an open dataset for PV research

This report describes the structure and content of an open dataset created for the purpose of testing and validating PV module temperature prediction models and their parameters. The dataset contains the main environmental parameters that affect temperature: irradiance, ambient temperature, wind speed and down-welling infrared radiation, as well as measured back-of-module temperature.

14 SOLAR ENERGY↗
DOE OSTI2024

Orbital-Free Quantum Simulation Methods for Application to Warm Dense Matter (Final Technical Report)

Predictive simulations for prediction of condensed system behavior in state conditions far from ambient is increasingly crucial to DOE priorities. Warm dense matter (WDM) is the paradigm: temperature T > 1-15 eV, pressures P to 1 Mbar or greater. Experiments under such state conditions are difficult and costly. We summarize work driven by the need and opportunity to make free-energy density functional theory (DFT) as powerful a tool for ab initio simulation of matter under such extreme conditions as ground state DFT is for ordinary matter Advancing orbital-free DFT (OF-DFT) to eliminate the Kohn-Sham (KS) scaling bottleneck in such simulations is the other priority. The concurrent challenge for both goals is the intrinsic complexity of WDM. We summarize 15 years of successes and major progress on (1) free energy exchange-correlation functionals; (2) non-interacting free energy functionals (counterpart to T=0 Kohn-Sham kinetic energy density functionals); (3) rigorous results and constraints for free-energy DFT; (4) software for free energy DFT calculations in both conventional Kohn-Sham and OF-DFT form; (5) de-orbitalization of advanced orbital-dependent ground state functionals for use in OF-DFT; (6) demonstration calculations; (7) ancillary achievements (e.g. major review articles, secondary explorations motivated by primary goals).

36 MATERIALS SCIENCE↗
DOE OSTI2020

Acceptable Knowledge Summary Report for REMOTE-HANDLED DEPLETED URANIUM INGOTS FROM MATERIALS AND FUELS COMPLEX

This Acceptable Knowledge (AK) Summary Report has been prepared for the Central Characterization Program (CCP) for remote-handled (RH) transuranic (TRU) waste generated and managed by the Materials and Fuels Complex (MFC), formerly Argonne National Laboratory-West (ANL-W) and part of the Idaho National Laboratory (INL). The waste described in this report, depleted uranium ingots (waste stream ID-MFC-DU-INGOT), was historically generated in Building 765, the Fuel Conditioning Facility (FCF), formerly, Hot Fuel Examination Facility (HFEF)-South. This AK Summary Report, along with the referenced supporting documents, provides a defensible and auditable record of AK for the designated waste stream, depleted uranium ingots, produced from the FCF electrorefining process. The references and AK source documents used to prepare this report are listed in Sections 8.0 and 9.0 respectively. The source documents cited throughout this report are identified by alphanumeric designations corresponding to a unique Source Document Tracking Number (e.g., AKA01, C001, CCE01, DR001, M001, P001, and U001).

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2023

Modeling of Reactor Design and Optimization for Scale-Up of the Catalyxx Process for Ethanol Conversion to Higher Alcohol Biofuels

This report summarizes the results of a collaborative efforts between Oak Ridge National Laboratory (ORNL) and Catalyxx Inc. to investigate scale-up of Catalyxx’s Ethanol upgrading to higher alcohols process. The study was funded by the U.S. Department of Energy (DOE) Bioenergy Technologies Office (BETO) under CRADA (Cooperative Research and Development Agreement) No: NFE-20-08396. The project is part of the Direct Funding Opportunity (DFO) for Computational Science to Enable Bioenergy program which utilized computational toolsets developed by the Consortium for Computational Physics and Chemistry, a multi-laboratory consortium in BETO. The report here summarizes a packed-bed reactor modeling effort spanning the range from lab to industrial scale (from 4 gram to 5-ton catalyst beds), and examining reactor design, process optimization strategies, and suggested design and operating conditions for Catalyxx’s ethanol upgrading plants. The results in this report have been shared in monthly steering meetings and presentations are available in the shared data house owned by Catalyxx. The modeling effort helped to define optimum operation conditions for maximum alcohol selectivity and yield: i.e., temperature control scenarios ranging from adiabatic to isothermal, feed rate, pressure, and inlet H 2 /Ethanol ratio. The modeling results were verified at lab-(4 gram) and pre-pilot (4 kg) scales and has been used to evaluate a 5-ton packed-bed reactor and identify operating conditions to maximize the butanol yield. Special focus was given to understanding mass-transfer effects in the pre-pilot and pilot-scale reactors, over the domain of flow rate, pressure, feed composition, pellet size, shape, porosity, bed voidage, and reactor dimensions (i.e., length/diameter). Modeling was also used to evaluate innovative reactor design concepts such as water removal to improve alcohol selectivity and yield, and a reactor with an additional side inlet to facilitate quenching. These concepts were thoroughly explored, and potential benefits were disclosed. The results in this report are summarized and described qualitatively to protect the IP rights of Catalyxx. The details have been shared with the Catalyxx team in the regular steering meetings. At the end of the project, Catalyxx Inc. announced a successful demonstration of pilot scale operation in Seville, Spain.

02 PETROLEUM↗