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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

INDEN Fissile Actinide Issues [Slides]

This presentation addresses the outlook for the International Nuclear Data Evaluation Network (INDEN), specifically regarding general issues that have been solved, including Thermal Neutron Constants (TNC) and Prompt Fission Neutron Spectra (PFNS). Other topics discussed include outstanding issues in fissile evaluations, comments on the RPI quasi-differential experiment, and reaction rate testing of trial evaluations in fast assemblies. The presentation concludes by discussing how INDEN interactions strongly helped to find deficiencies in existing evaluations and highlighted potential solutions to existing challenges, that updated trial evaluations for U-235, U-233, Pu-239 are available for testing, that further work is expected on U-235, Pu-239, and U-233, and that performance was tested on the ICSBEP and/or SINBAD benchmarks, during which significant improvement was demonstrated. The INDEN scheme of international collaboration on nuclear data evaluation is working well.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Validation testing of 239 Pu IAEA INDEN, LANL and LLNL 239 Pu files from May 2022 [Slides]

239 Pu files validated: ENDF/B-VIII.0, ENDF/B-VIII.0 except for 239 Pu from INDEN (p49) which performs the same in crit testing as (p53), ENDF/B-VIII.0 except for 239 Pu from INDEN (p51), ENDF/B-VIII.0 except for 239 Pu from LANL (4/21), ENDF/B-VIII.0 except for 239 Pu from LLNL (5/16); tweaked nu-bar, ENDF/B-VIII.0 except for 239 Pu from LLNL (5/1)

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Radical–Radical Reactions in Molecular Weight Growth: The Phenyl + Propargyl Reaction

The mechanism for hydrocarbon ring growth in sooting environments is still the subject of considerable debate. The reaction of phenyl radical (C 6 H 5 ) with propargyl radical (H 2 CCCH) provides an important prototype for radical–radical ring-growth pathways. We studied this reaction experimentally over the temperature range of 300–1000 K and pressure range of 4–10 Torr using time-resolved multiplexed photoionization mass spectrometry. We detect both the C 9 H 8 and C 9 H 7 + H product channels and report experimental isomer-resolved product branching fractions for the C 9 H 8 product. We compare these experiments to theoretical kinetics predictions from a recently published study augmented by new calculations. Here, these ab initio transition state theory-based master equation calculations employ high-quality potential energy surfaces, conventional transition state theory for the tight transition states, and direct CASPT2-based variable reaction coordinate transition state theory (VRC-TST) for the barrierless channels. At 300 K only the direct adducts from radical–radical addition are observed, with good agreement between experimental and theoretical branching fractions, supporting the VRC-TST calculations of the barrierless entrance channel. As the temperature is increased to 1000 K we observe two additional isomers, including indene, a two-ring polycyclic aromatic hydrocarbon, and a small amount of bimolecular products C 9 H 7 + H. Our calculated branching fractions for the phenyl + propargyl reaction predict significantly less indene than observed experimentally. We present further calculations and experimental evidence that the most likely cause of this discrepancy is the contribution of H atom reactions, both H + indenyl (C 9 H 7 ) recombination to indene and H-assisted isomerization that converts less stable C 9 H 8 isomers into indene. Especially at low pressures typical of laboratory investigations, H-atom-assisted isomerization needs to be considered. Regardless, the experimental observation of indene demonstrates that the title reaction leads, either directly or indirectly, to the formation of the second ring in polycyclic aromatic hydrocarbons.

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

CSEWG Meeting Minutes

Work has been done at LANL to validate various updated evaluations from ENDF/BVIII.1b0 including: Fe, Cu, Si, U, Pu. Continuous energy tables were processed with NJOY2016 and output to ACE files. For non-Pu legacy critical benchmarks, all calculations were within the experimental benchmark uncertainty, with some benchmarks having shown lower bias using ENDF/B-VIII.1b0. In HST systems, ENDF/B-VIII.0 shows reasonable results above the thermal leakage fraction. ENDF/B-VIII.0.1 is doing slightly worse than ENDF/B- VIII.0. b0.2 and it also includes a new 19 F evaluation, so more work is needed to examine its impact. 233 U thermal and intermediate bare and water-reflected benchmarks agree well with ENDF/B-VIII.0. From ENDF/B-VIII.0 to ENDF/B-VIII.0b0.1, HMF-007 C/E are increasing and the new 19 F evaluation is helping the HMF-007 cases containing Teflon which have historically had high C/E. The Pu legacy benchmark suite is within experimental uncertainty with the exception of THOR. The INDEN evaluation followed by LANL gave the lowest mean absolute bias, but it remains difficult to make a determination on which Pu evaluation is the best. INDEN performs slightly better for the JEZEBEL series, while the LANL Pu evaluation is better for THOR and flattop benchmarks. For the PMI benchmark series INDEN outperforms the LLNL evaluation. For the PST benchmark series ENDF/B-VIII.0 and LLNL Pu evaluations are better than the INDEN evaluation. C/E ratios for Jezebel and Godiva reaction rate ratios show all the Pu evaluations are very close to one another, making it again difficult to say which is best. When examining neutron reactor kinetics parameters, each Pu evaluation is once again very close. Each individual Pu evaluation seems to have advantages in their own applications.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Gas phase formation of cyclopentanaphthalene (benzindene) isomers via reactions of 5- and 6-indenyl radicals with vinylacetylene

The tricyclic polycyclic aromatic hydrocarbons (PAHs) 3H-cyclopenta[a]naphthalene (C 13 H 10 ), 1H-cyclopenta[b]naphthalene (C 13 H 10 ) and 1H-cyclopenta[a]naphthalene (C 13 H 10 ) along with their indene-based bicyclic isomers (E)-5-(but-1-en-3-yn-1-yl)-1H-indene, (E)-6-(but-1-en-3-yn-1-yl)-1H-indene, 5-(but-3-ene-1-yn-1-yl)-1H-in-dene, and 6-(but-3-ene-1-yn-1-yl)-1H-indene were formed via a “directed synthesis” in a high-temperature chemical micro reactor at the temperature of 1300 ± 10 K through the reactions of the 5- and 6-indenyl radicals (C 9 H 7 ˙) with vinylacetylene (C 4 H 4 ). The isomer distributions were probed utilizing tunable vacuum ultraviolet light by recording the photoionization efficiency curves at mass-to-charge of m/z = 166 (C 13 H 10 ) and 167 ( 13 CC 12 H 10 ) of the products in a supersonic molecular beam. Here, the underlying reaction mechanisms involve the initial formation of van-der-Waals complexes followed by addition of the 5- and 6-indenyl radicals to vinylacetylene via submerged barriers, followed by isomerization (hydrogen shifts, ring closures), and termination via atomic hydrogen elimination accompanied by aromatization. All the barriers involved in the formation of 3H-cyclopenta[a]naphthalene, 1H-cyclopenta[b]naphthalene and 1H-cyclopenta[a]naphthalene are submerged with respect to the reactants indicating that the mechanisms are in fact barrierless, potentially forming PAHs via the hydrogen abstraction – vinylacetylene addition (HAVA) pathway in the cold molecular clouds such as Taurus Molecular Cloud-1 (TMC-1) at temperatures as low as 10 K.

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

Summary of changes to the ENDF library [Slides]

This presentation discusses the major revisions that the TSL sublibrary is undergoing. It also discusses mass(ive) sublibrary changes, charged particle evaluations, INDEN evaluations, and the non-INDEN neutron sublibrary. The presentation concludes by stating that there are conflicts that need to be resolved and that they have enough contributions that the executive committee feels that an ENDF/B-VIII.1 release is warranted by February 2023.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Molecular tail chemistry controls thermal transport in fullerene films

Herein we report on the thermal conductivities of alkyl- and indene-group functionalized fullerene derivative thin films as measured via time domain thermoreflectance and steady state thermoreflectance. The thermal conductivities vary from 0.064 ± 0.007 W m – 1 K – 1 for [6,6]-phenyl C 61 -butyric acid methyl ester (PCBM) to 0.15 ± 0.017 W m – 1 K – 1 for indene- C 60 bisadduct at room temperature and do not exhibit significant temperature dependence from 300 to 375 K. In comparison to the thermal conductivity of PCBM, increasing the length of the alkyl chain, as in the case of [6,6]-phenyl C 61 -butyric acid butyl ester, and [6,6]-phenyl C 61 -butyric acid octyl ester leads to higher thermal conductivities. Likewise, increasing the number of alkyl chains attached to the fullerenes as in the case of bisadduct PCBM leads to a higher thermal conductivity compared to that of PCBM. We present atomistic insights into the role of chemical functionalization on the overall heat transfer in these fullerene derivatives by conducting molecular dynamics simulations and lattice dynamics calculations. The thermal conductivities predicted via our atomistic simulations qualitatively agree with the experimental trends for our fullerene derivatives. Lattice dynamics calculations reveal that one of the main factors dictating the ultralow thermal conductivities in fullerene derivatives is the large reduction in modal diffusivities in the molecular crystals as calculated from the Allen-Feldman model, thus providing an explanation for their largely reduced thermal conductivities as compared to that of C 60 crystals. The low diffusivities result from high degrees of localization of Einstein-like vibrations in fullerene derivatives due to the molecular side chains, providing the ability to dial-in the properties of these low thermal conductivity solids via molecular engineering.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

ENDF/B-VIII.1: Neutron Reaction Sublibrary

The neutrons sublibrary aims to describe nuclear reactions between incident neutron particles and different nuclei. For ENDF/B-VIII.1, many neutron files were re-evaluated or received major changes. A new 239Pu evaluation was jointly-produced by IAEA, LANL, LLNL and ORNL bringing important updates to fission neutron multiplicity, Prompt Fission Neutron Spectrum, resonance and fast regions. Around one third of the new neutron evaluations were performed as part of the INDEN collaboration, including 16,18 O, 19 F, 28,29,30 Si, 63,65 Cu, 50,51,52,53,54 Cr, 55 Mn, 54,56,57 Fe, 139 La, 233,235,238 U, 240,241 Pu. Important non-INDEN evaluations include 234,236 U, 206,207,208 Pb, 181 Ta, 88 Sr, 140,142 Ce, Pt and Dy isotopes, and many others. Also, dosimetry reactions from IRDFF-II were adopted for many materials.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Creating and Probing Large Gap 2D Topological Insulators for Quantum Computing (Final Report)

Research under this award focused on experimental and theoretical efforts in developing and characterizing 2D topological insulators (TIs). Key areas of investigation included materials synthesis, device fabrication and characterization, and theoretical advancements. The team synthesized ZrTe 5 , a material with potential for TI phases. Additionally, the team pursued the synthesis of elemental thin films like Indene and Bismuthene, known for their large TI gaps. Indene was successfully stabilized on SiC. Another approach involved stacking and twisting transition metal dichalcogenides (TMDs) to engineer desired TI band structures. On the theoretical front, advancements made under this award predicted remarkable topological properties in twisted WSe2 bilayers, motivating experimental efforts to realize these states. Regarding device fabrication and characterization, significant progress was made in reducing contact resistance, crucial for reliable transport measurements. Contactless Pulsed Tunneling Spectroscopy (CPTS) was employed to study the electronic properties of WTe 2 and WSe 2 . However, challenges in device fabrication and electrode material selection hampered efforts to obtain desired spectra. Ancillary work, utilizing pulsed electrical methods, on the study of sliding ferroelectrics yielded impactful results demonstrating high speed operation and lack of degradation of devices after many billions of cycles.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
NASA NTRS1983

Oxidation and formation of deposit precursors in hydrocarbon fuels

The oxidation of two jet turbine fuels and some pure hydrocarbons was studied at 130 C with and without the presence of small amounts of N-methyl pyrrole (NMP) or indene. Tendency to form solid-deposit precursors was studied by measuring soluble gum formation as well as dimer and trimer formation using field ionization mass spectrometry. Pure n-dodecane oxidized fastest and gave the smallest amount of procursors. An unstable fuel oil oxidized much slower but formed large amounts of precursors. Stable Jet A fuel oxidized slowest and gave little precursors. Indene either retarded or accelerated the oxidation of n-dodecane, depending on its concentration, but always caused more gum formation. The NMP greatly retarded n-dodecane oxidation but accelerated Jet A oxidation and greatly increased the latter's gum formation. In general, the additive reacted faster and formed most of the gum. Results are interpreted in terms of classical cooxidation theory. The effect of oxygen pressure on gum formation is also reported.

Mayo, F. R.↗