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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 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Data reduction considerations for spherical R-32(CH 2 F 2 )-air flame experiments

The burning velocities of mixtures of refrigerant R-32 (CH 2 F 2 ) with air over a range of equivalence ratios are studied via shadowgraph images of spherically expanding flames (SEFs) in a large, optically accessible spherical chamber at constant pressure. Numerical simulations of the 1-D, unsteady, spherical flames incorporating an optically thin radiation model and detailed kinetics accurately predict experimental results for a range of equivalence ratios. For these low burning velocity flames, the effects of stretch and radiation occur simultaneously and make extraction of the unstretched burning velocity from the experimental data difficult. Different data reduction approaches are shown to have large effects on the burning velocities inferred from the experiments and simulations. A new flame radius tracking approach for the experimental images is shown to provide improved agreement of the burned gas velocity variation with stretch predicted by the simulations and helps to compensate for mild flame distortion due to buoyancy.

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

Data reduction considerations for the burning velocity of spherical constant volume flames of R32 (CH 2 F 2 ) with air

Here, the present work explores data reduction techniques for the measurement of the laminar burning velocities of R32(CH 2 F 2 )-air mixtures using a constant volume combustion device, in which the pressure-time history is the only measured parameter. To allow clear assessment of the accuracy of the data reduction methods, the pressure-time histories used for analysis are synthetically generated via a detailed numerical simulation employing full kinetics and with and without an optically-thin radiation model. Various data reduction models are employed, including a two-zone model and two multi-zone models, and these are compared with the results from the burning velocity obtained from the output of the numerical simulation. The data reduction schemes are shown to be accurate if the same radiation model is employed in the data reduction as was used in the flame simulation to generate the pressure trace used for post-processing. If the incorrect radiation model is employed, however, the errors can be quite large. The effects of stretch, radiation, and different data post-processing methodologies are explored and the errors quantified. Stretch is shown to be important for the early stages and the selected data range that is used for extrapolation has a significant effect on the extrapolated burning velocity. However, with an appropriate choice of data considered for extrapolation, the prediction of the unstretched burning velocity can be quite accurate.

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

Enhanced backscatter and unsaturated blue wavelength shifts in F-doped fused silica optical fibers exposed to extreme neutron radiation damage

Amorphous fused silica (a-SiO 2 ) optical fibers, with and without inscribed Bragg gratings, were interrogated using infrared (~1550 nm) optical backscatter reflectometry during ~25 days of intense neutron irradiation to a fast (energy > 0.1 MeV) neutron fluence of ~10 21 n/cm 2 , or ~1.5 atomic displacements per atom. The reflected light amplitudes in Ge-doped core telecommunications fiber dropped below detection limits (>15 dB attenuation) within 3 days of irradiation (~10 20 fast n/cm 2 ). Here, amplitudes from a pure silica core, F-doped silica cladding fiber reached equilibrium levels ~1.5–2 dB higher than pre-irradiation values, whereas Bragg gratings inscribed in the same fiber using a femtosecond laser (point-by-point method) suffered > 45 dB attenuation. Blue wavelength shifts were initially consistent with previous radiation-induced compaction models but increased linearly with increasing neutron fluence (no evidence of saturation) beyond 10 20 n/cm 2 and exceeded 0.6%, which corresponds to >1,000 °C drift if used to measure temperature changes.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Vanadium-enhanced Na 2 FePO 4 F cathodes for high-performance sodium-ion batteries

Sodium fluorophosphate Na 2 FePO 4 F holds great potential for sodium-ion batteries due to its high theoretical capacity, excellent structural stability, abundant resources, and affordability. However, its poor electronic and ionic conductivities limit its practical applications. Therefore, ion doping and carbon coating have been employed as synergistic strategies in this study to overcome these limitations. A one-step, energy-efficient solid-state method using sucrose as a carbon coating source was used to synthesize Na 2 FePO 4 F/C (NFPF/C) and its doped variant, Na 2 Fe 0.85 V 0.1 PO 4 F/C (NFVPF/C). 23 Na-MAS-NMR spectra confirm the existence of two distinct sites for sodium (Na1/Na2). The ex-situ 23 Na-MAS-NMR performed at different states-of-charge reveals the activity of only one sodium. The scanning electron microscopy findings reveal a reduction in the particle size with V-introduction, enhancing the energetic performances. NFVPF/C delivers higher specific capacity of 122 mAh g −1 compared to 116 mAh g −1 for NFPF/C at 0.1C. It also demonstrates improved cycling stability, retaining 81 % of its initial capacity after 120 cycles, in contrast to 46 % for the pristine material. The doped phase outperforms the pristine at higher current rates, delivering specific capacities of 81 and 55 mAh g −1 at 2C and 3C, respectively, compared to 35 and 17 mAh g −1 for NFPF/C.

25 ENERGY STORAGE↗
DOE OSTI2021

Comparison of Results from Recent NNSA and CEA Measurements of the 239 Pu(n, f) Prompt Fission Neutron Spectrum

The National Nuclear Security Administration (NNSA)/DP French Alternative Energies and Atomic Energy Commission (CEA)/DAM agreement on cooperation on fundamental science is a U.S.-French collaborative effort to combine intellectual and experimental resources and further the relevant nuclear science. Recently, both the NNSA and CEA experimental teams performed high-statistics measurements of the 239 Pu(n, f) prompt fission neutron spectrum (PFNS) at the Los Alamos Neutron Science Center, both of which were recently published in the journal Physical Review C. These separate measurements used the same experimental area and a common neutron detector array, but differ in many aspects, including background assessments, data acquisition systems and philosophies, fission detectors, and PFNS extraction techniques. Hence, some aspects of the experimental methods and associated uncertainties are highly correlated while others are independent. The results from both measurements broke new ground for PFNS measurements given their higher accuracy and more detailed study of corrections necessary for the measured quantity compared to existing literature measurements, and both will significantly impact PFNS nuclear data evaluations for the foreseeable future. Here, the focus of this work is to document a comparison of the results from these distinct measurements in terms of the acquired data, the PFNS results, and the measured average PFNS energies. While systematic differences between the PFNS results are present on the 1–3% level, the acquired data relative to each respective measurement at low incident neutron energies are in remarkable agreement, as are the conclusions regarding the magnitude and position of features in the PFNS relating to second-chance fission, third-chance fission, and pre-equilibrium neutron emission.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

TexAT detector upgrade for 14 O($α$, $p$) 17 F cross section measurement

A direct cross-section measurement of the 14 O($α$, $p$) 17 F reaction is important to understand the light curves of x-ray bursts. The measurement will be performed using the Texas Active Target TPC version 2 (TexAT_v2). The TexAT_v2 aims at measuring lower energy protons from the reaction than the original TexAT. Newly developed silicon and CsI(Tl) detector arrays are added at the left, right and bottom of a modified field cage to increase its detection efficiency. Furthermore, this paper describes the overall specifications and two commissioning experiments performed at Texas A&M University.

14O(α, p)17F↗
DOE OSTI2021

Modeling and experimental validation of a W f /W-fabrication by chemical vapor deposition and infiltration

Tungsten (W) has a unique combination of excellent thermal properties, low sputter yield, low hydrogen retention, and acceptable activation. Therefore, W is presently the main candidate for the first wall material in future fusion devices. However, its intrinsic brittleness and its further embrittlement during operation bears the risk of a sudden and catastrophic component failure. As a countermeasure, tungsten fiber-reinforced tungsten (W f /W) with extrinsic toughening is being developed. A possible synthesis route is chemical vapor deposition (CVD) using heated W fabrics as substrate. The challenge is that the growing CVD-W can isolate domains from precursor access leading to strength-reducing pores. To deepen the process understanding and to optimize the CVD parameters, models were developed with COMSOL Multiphysics and validated experimentally. W deposition rate equations as function of the temperature and the partial pressures of the precursors H 2 and WF 6 were experimentally validated in previous work. In the present article, these equations are applied to obtain partial pressures within the CVD reactor. The results are taken as input for transient simulations in the microscale, in which W coatings, growing onto multiple adjacent W fibers, were simulated via mesh deformation and remeshing. The surface-to-surface contact of the W coatings and the corresponding potential pore formation were simulated by implementing sophisticated deposition rate stop conditions. Within the measuring uncertainties of ≃ ±1%, the models are validated successfully by experimental comparison regarding the deposition rate, pore structure, and relative densities ranging from 0.6 to 0.9.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

f-Element complexes with benzyl and cyclohexyl substituted trihydroborates

Actinide complexes containing the simplest borohydrides (BH 4 ) 1- and (MeBH 3 ) 1- can exhibit remarkably highly volatility, which creates unique hazards and handling challenges, especially when making measurements on solid samples under vacuum. Here we describe efforts to prepare new actinide borohydride complexes with attenuated volatility by adding bulkier benzyl (Bn) and cyclohexyl (Cy) substituents to boron. Reactions of ThCl 4 , UI 3 (thf) 4 , and NdI 3 with the mixed alkali metal salt Li/K(BnBH 3 )(thf) n yielded Th(BnBH 3 ) 4 (thf) 2 , U(BnBH 3 ) 4 (thf) 2 , and K[Nd(BnBH 3 ) 4 ], respectively. Notable amongst these, the reaction with UI 3 (thf) 4 proceeds via oxidation of U(III) to U(IV) despite the presence of reducing borohydride ligands. Similarly, reactions of the same metal halides with four equivalents of Li(CyBH 3 )(Et 2 O) n yielded Th(CyBH 3 ) 4 , U(CyBH 3 ) 4 (thf) 2 , and [Li(Et 2 O) 3 ][Nd(CyBH 3 ) 4 ]. Single crystal X-ray diffraction studies of the M(BnBH 3 ) 4 (thf) 2 complexes with M = Th and U confirmed their formulations. Furthermore, the complexes have approximate D 2d point group symmetry and adopt bicapped hexagonal antiprismatic coordination geometries with axial thf ligands and κ 3 -BnBH 3 ligands bound in the equatorial plane. K[Nd(BnBH 3 ) 4 ] and [Li(Et 2 O) 3 ][Nd(CyBH 3 ) 4 ], which were prepared for comparison to U(III) complexes that were unsuccessfully targeted, were also structurally characterized to reveal complex anions with tetrahedral arrangements of trihydroborate ligands bound to Nd(III). Crystals obtained for Th(CyBH 3 ) 4 and U(CyBH 3 ) 4 (thf) 2 were not suitable for XRD studies, but 1 H and 11 B NMR spectra were consistent with their formulations. Collectively, these complexes represent rare examples of structurally characterized f-element trihydroborate complexes with carbon substituents other than methyl.

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

Elucidating the challenges in extracting ultra-slow flame speeds in a closed vessel - A CH 2 F 2 microgravity case study using optical and pressure-rise data

Refrigerants with a low global warming potential (GWP) possess mild flammability. Hence, a fundamental understanding of their combustion characteristics is required to assess their fire-hazardous potential. The laminar burning velocity is one fundamental property to describe these under safety evaluation aspects. However, measuring laminar burning velocities for slow-burning components, such as low-GWP alternatives, is challenging. This is due to influencing effects such as buoyant flame deformation, stretch, radiation, and confinement, especially at the flammability limits. Here, in the present study, we investigated near-limit flames of the representative refrigerant difluoromethane (CH 2 F 2 ) with nitrogen-enriched oxidizer mixtures to elucidate the potentials and limitations at ultra-slow flame speeds of two widely used flame speed measurement methods in the closed vessel configuration: the optical flame speed measurement in the early quasi-isobaric regime and the flame speed determination from the pressure-rise during the later phase of the isochoric combustion process. Experiments were performed under terrestrial- and microgravity, conducted in a specially designed setup suitable for drop tower applications, using both methods in parallel. Recommendations for the extraction of flame speed data are derived from the non-buoyant reference investigations under microgravity and transferred to ultra-slow flames at terrestrial gravity. Near-limit flames under microgravity were found to be significantly affected by stretch effects for the optical method so that flame speed extrapolations to unstretched conditions are prone to errors. Stretch also affects the pressure method’s lower evaluation limit, and errors can be estimated by combining flame speed data from the pressure method and Markstein lengths from optical experiments.

42 ENGINEERING↗
DOE OSTI2020

Electromagnetic full-$f$ gyrokinetics in the tokamak edge with discontinuous Galerkin methods

Here, we present an energy-conserving discontinuous Galerkin scheme for the full-f electromagnetic gyrokinetic system in the long-wavelength limit. We use the symplectic formulation and solve directly for ∂A II /∂t, the inductive component of the parallel electric field, using a generalized Ohm’s law derived directly from the gyrokinetic equation. Linear benchmarks are performed to verify the implementation and show that the scheme avoids the Amp`ere cancellation problem. We perform a nonlinear electromagnetic simulation in a helical open-field-line system as a rough model of the tokamak scrape-off layer using parameters from the National Spherical Torus Experiment (NSTX). This is the first published nonlinear electromagnetic gyrokinetic simulation on open field lines. Comparisons are made to a corresponding electrostatic simulation.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Regioisomer-Specific Crystallization of Diglycidyl Ether of Bisphenol F Epoxy Resin

Diglycidyl ether of bisphenol F (DGEBF) is a common industrial epoxy resin, desired for its possible replacement of the bisphenol A (BPA) analogue DGEBA due to potential health hazards of BPA. During curing, crystallization of the DGEBF resin can cause inaccurate resin-to-hardener ratios, resulting in incomplete crosslinking; therefore, understanding the crystallization of DGEBF is important for proper industrial control of the material. Here, in this work, we utilized a combination of single-crystal x-ray diffraction, Raman spectroscopy, and 1 H-NMR to investigate the crystallization of DGEBF. We observed crystallization of two DGEBF regioisomers: ortho-ortho’-DGEBF and ortho-para’-DGEBF, and report their crystal structures. Notably, para-para’-DGEBF crystallization is not observed, indicating crystallization of this regioisomer does not occur under ambient conditions. Density functional theory calculations were performed to describe the phonon modes of the ortho-ortho’- and ortho-para’-DGEBF structures, corroborating Raman signatures for the respective isomers. Using a phonon mode analysis, we identify the presence of three specific optical vibrational modes at 631.3, 344.1, and 345.6 cm -1 that are unique to the para monomer. This work offers insights into the crystallization behavior of DGEBF resins under ambient conditions and may inform potential industrial application of this material.

Neu, Jennifer [Oak Ridge National Laboratory (ORNL↗
DOE OSTI2026

A Guide to Nonaqueous Electrochemistry of f-Element Complexes

Electrochemistry is a powerful tool for assessing and understanding the redox chemistry of molecular complexes. Cyclic voltammetry enables the f-element community to study molecules in unusually high or low oxidation states, which potentially pose important broad-scope questions of electronic structure. In the pursuit of boundary-pushing compounds, reactive air- and moisture-sensitive species are often encountered, which can be challenging to characterize, especially when they are chemically incompatible with certain solvents, electrolytes, or electrodes or when their potentials lie outside of common electrochemical windows. Nonaqueous solvents and pseudo reference electrodes complicate many of the standard practices in acquiring high-quality and reproducible electrochemical data. This guide presents a detailed discussion of selecting appropriate cell conditions and referencing and addresses metrics for evaluating electrochemical and chemical reversibility. These methodological approaches have been extended to best practices for the electrochemical analysis of radioactive transuranic complexes.

Electrodes↗
DOE OSTI2020

Guided Ion Beam and Quantum Chemical Investigation of the Thermochemistry of Thorium Dioxide Cations: Thermodynamic Evidence for Participation of f Orbitals in Bonding

Kinetic energy dependent reactions of ThO + with O 2 are studied using a guided ion beam tandem mass spectrometer. The formation of ThO 2 + in the reaction of ThO + with O 2 is observed to be slightly endothermic and also exhibits two obvious features in the cross section. These kinetic energy dependent cross sections were modeled to determine a 0 K bond dissociation energy of D 0 (OTh + - O) = 4.94 ± 0.06 eV. This value is slightly larger but within experimental uncertainty of less precise previously reported experimental values. The higher energy feature in the ThO 2 + cross section was also analyzed and suggests formation of an excited state of the product ion lying 3.1 ± 0.2 eV above the ground state. Additionally, the thermochemistry of ThO 2 + was explored by quantum chemical calculations, including a full Feller-Peterson-Dixon (FPD) composite approach with correlation contributions up to CCSDT(Q) and four-component spin-orbit corrections, as well as more approximate CCSD(T) calculations including semiempirical estimates of spin-orbit energy contributions. The FPD approach predicts D 0 (OTh + -O) = 4.87 ± 0.04 eV, in good agreement with the experimental value. Analogous FPD results for ThO+, ThO, and ThO 2 are also presented, including ionization energies for both ThO and ThO 2 . The ThO 2 + bond energy is larger than those of its transition metal congeners, TiO 2 + and ZrO 2 + , which can be attributed partially to an actinide contraction, but also to contributions from the participation of f orbitals on thorium that are unavailable to the transition metal systems.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2026

Bond Dissociation Energies of the Actinide Halides AnX, An = Ac–Lr and X = F–I, Utilizing Relativistic Composite Coupled Cluster Approaches

Bond dissociation energies (BDEs) have been calculated for the set of actinide halides AnX with An=Ac, Pa, and Np-Lr and X=F-I. Two composite thermochemistry methods based on the Feller-Peterson-Dixon (FPD) approach have been utilized, one involving spinor-based relativistic CCSD(T) calculations where spin-orbit (SO) was included at the orbital level and another using scalar relativistic CCSD(T) with a posteriori SO contributions based on 2-component multireference configuration interaction calculations. The method that was chosen for a given actinide halide was based on which representation yielded the best single determinant reference determinant for the coupled cluster calculation. The spinor-based method was chosen for all cases except for AmX, CmX, and BkX. Both composite approaches included contributions accounting for basis set truncation, outer-core correlation, the Gaunt interaction, and QED. The scalar FPD results, as well as the spinor-based calculations for AcF, also included higher order electron correlation up through CCSDT(Q). In addition to BDEs, CCSD(T) equilibrium bond lengths, harmonic frequencies, and vibrational anharmonicity constants are reported for all species. Last, the FPD BDEs for the fluorides were used to confirm the trend across the actinide series previously predicted by Gibson using bonding models based atomic promotion energies that provide a single 6d electron for bonding. In particular the local minimum in the BDEs at AmF is confirmed in the present calculations. Furthermore, the BDEs for LrX are predicted to be slightly larger than those of AcX, making them the largest in the actinide halide series.

Actinides↗
DOE OSTI2023

Optical Properties of Neutral F Centers in Bulk MgO with Density Matrix Embedding

The optical spectra of neutral oxygen vacancies (F 0 centers) in the bulk MgO lattice are investigated using density matrix embedding theory. The impurity Hamiltonian is solved with the complete active space self-consistent field and second-order n-electron valence state perturbation theory (NEVPT2-DMET) multireference methods. Here, to estimate defect-localized vertical excitation energies at the nonembedding and thermodynamic limits, a double extrapolation scheme is employed. The extrapolated NEVPT2-DMET vertical excitation energy value of 5.24 eV agrees well with the experimental absorption maxima at 5.03 eV, whereas the excitation energy value of 2.89 eV at the relaxed triplet defect-localized state geometry overestimates the experimental emission at 2.4 eV by only nearly 0.5 eV, indicating the involvement of the triplet–singlet decay pathway.

embedding↗
DOE OSTI2022

Au as a Surrogate for F: The Case of UAu 6 vs UF 6

Here, anion photoelectron spectroscopy and first-principles quantum chemistry are used to demonstrate to what degree Au can act as a surrogate for F in UF6 and its anion. Unlike UF6, UAu6 exhibits strong ligand–ligand, i.e., Au–Au, interactions, resulting in three low-lying isomers, two of which are three-dimensional while the third isomer has a ring-like quasi two-dimensional structure. Additionally, all the UAu6 isomers have open-shell electrons, which in nearly all cases are localized on the central U atom. As a result, the adiabatic electron affinity and vertical detachment energy are measured to be 3.05 ± 0.05 and 3.28 ± 0.05 eV, respectively, and are in very good agreement with calculations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Quantum mechanical dataset of 836k neutral closed-shell molecules with up to 5 heavy atoms from C, N, O, F, Si, P, S, Cl, Br

Abstract We introduce the Vector-QM24 (VQM24) dataset comprehensively covering all possible neutral closed-shell small organic and inorganic molecules with up to five heavy (p-block) atoms: C, N, O, F, Si, P, S, Cl, Br. All valid stoichiometries, Lewis-rule-consistent graphs, and stable conformers (identified via GFN2-xTB) were enumerated combinatorially, yielding 577k conformational isomers spanning 258k constitutional isomers and 5,599 unique stoichiometries. DFT (ωB97X-D3/cc-pVDZ) optimizations were performed for all, and diffusion quantum Monte Carlo (DMC@PBE0(ccECP/cc-pVQZ)) energies are provided for 10,793 lowest-energy conformers with up to 4 heavy atoms. VQM24 includes structures, vibrational modes, rotational constants, thermodynamic properties (Gibbs free energies, enthalpies, ZPVEs, entropies, heat capacities), and electronic properties such as atomization, electron interaction, exchange-correlation, dispersion energies, multipole moments (dipole to hexadecapole), alchemical potentials, Mulliken charges, and wavefunctions. Machine learning models of atomization energies on this dataset reveal significantly higher complexity than QM9, with none achieving chemical accuracy. VQM24 offers a rigorous, high-fidelity benchmark for evaluating quantum machine learning models.

Science & Technology - Other Topics↗