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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 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Impact of control blade insertion on the deformation behavior of SiC-SiC channel boxes in BWRs

This article describes the analysis of distortion of a silicon carbide fiber-reinforced, silicon carbide matrix (SiC-SiC) composite channel box under in-reactor conditions of a boiling water reactor (BWR). The BWR core has significant gradients in the fast neutron flux across the channel box due to the presence of water rods within the fuel assemblies, and these gradients increase further with the insertion of control blades. As a result of the temperature and neutron flux dependent irradiation-induced swelling of SiC, the SiC-SiC composite channel box can undergo distortion. In this work, we evaluate the SiC-SiC channel box distortion for three different control blade positions. This analysis is based on the neutron flux and temperature distributions in the BWR core calculated using the neutronics code MPACT and thermal-hydraulics code CTF. This calculation is coupled through temperature feedback. Subsequently, we have performed structural analysis based on the calculated neutron flux and temperature distributions to determine the deformation and stress development in the channel box. The structural analysis was performed using the fuel performance modeling code BISON and the commercial finite element analysis software Abaqus. The results indicate that large gradients in fast neutron flux (up to 35–40% across a single axial level) will develop across the channel box. Due to these gradients, the channel box will undergo time-dependent bending for all the control blade positions in the assembly. The time-dependent bowing behavior is dominated by the transient swelling of SiC-SiC material under non-uniform neutron flux, and changes with variation in the control blade position. The bending will cause temporary interference between the channel box and control blade, and the interference is expected to be most severe for the fully inserted control blade position. The developed stresses due to differential swelling in the channel box exceed the proportional limit stress of the material, which may cause matrix microcracking in the channel box. However, the stresses remain below the tensile strength of the material, and therefore, development of a full, through-thickness crack in the channel box is not expected. Finally, further work is recommended to explore and evaluate the mitigation strategies.

42 ENGINEERING↗
DOE OSTI2020

Cutting force and stability for inserted cutters using structured light metrology

This paper describes force and stability prediction for inserted end and face mills using a reverse engineering approach. Structured light scanning is used to identify the spatial coordinates of the points that define the multiple insert cutting edges. These points are used to extract the cutting edge radius and angle and are then incorporated in a time domain simulation that predicts cutting force and tool/workpiece deflection for user-selected operating parameters. Good agreement between predicted and measured cutting forces is demonstrated. The process stability is then predicted using the validated force model and measured structural dynamics.

Machining↗
DOE OSTI2020

Fracture toughness evaluation for Zr-4 clad tubing structure with pellet inserts

Applying fracture mechanics approach to spent nuclear fuel (SNF) system reliability investigation is warranted due to the inherent flaws and hydride structures existed in a SNF system after nuclear reactor operation. However, none of the existing fracture toughness data deal with fuel cladding specific geometry or spent fuel material conditions, such as cladding structure with the pellet-inserts and the associated pellet clad mechanical interactions induced mixed-mode damage mechanisms. Thus, the development of an intrinsic fracture mechanics approach that is suitable for SNF materials is needed. Due to thin wall and small dimension of clad tubing structure, the spiral notch torsion test (SNTT) method of small specimen approach was used to estimate the clad tubing structure fracture toughness. The estimated fracture toughness for Zr-4 cladding with alumina-pellet inserts are presented in this report. For SNTT samples with a short or medium crack length, between 5.4-mm and 8-mm, the estimate JIQ upon fracture initiation for the baseline Zr-4 cladding is at 50 kJ/m2 with 2-sigma uncertainty of 3.26 kJ/m2, and the associated KIQ is at 67.46 MPa√m. For SNTT samples with a long crack length, around 13-mm, the crack initialization is deviated from that of the Mode-I tensile fracture and appears to be a mixed-mode fracture of Mode I – tensile stress and Mode III – out of plane shear stress; the estimated JMQ is at 18.9 kJ/m2, the associated KMQ is at 41.4 MPa√m.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Demonstration and characterization of insertable passive thermal switches for dynamic building envelopes

A dynamic building envelope integrated with thermal energy storage, such as phase change material (PCM), is an emerging technology that offers a promising solution to improve the energy efficiency of buildings. This study reports the development of insertable thermal switches, which modulate thermal resistance, thereby making building envelopes dynamic and enhancing the use of free ambient heating and cooling. The reported thermal switches are passive, meaning they work solely based on indoor and outdoor temperatures. A single switch when inserted into 10 × 10-in (0.064-m 2 ) XPS foam board insulation demonstrates effective thermal conductivity of 0.050 W/m-K in the resistive state and 0.285 W/m-K in the conductive state. Thermal switches exhibit an effective switching ratio of 5.7, with no noticeable degradation in performance over 770 cycles. Additionally, when integrated into a wall sample containing a PCM layer, switches significantly reduce the PCM solidification time by 43.2% during the cooling process.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2025

Mechanistic Studies of Ligand Substitution, Linkage Isomerism, and Insertion Reactions in Electron Rich Pd(II) Complexes of a Zwitterionic Diimine Ligand

We have prepared cationic palladium complexes possessing a new zwitterionic ligand bis-N,N’–1-(2,4,6-triphenylpyridyl) oxalamide [(N ^ N)Pd(Me)(L)] + [BArF] - , (BArF=3,5-(CF 3 ) 2 C 6 H 3 , L=NCMe, CO). The structure of [(N ^ N)Pd(Me)(CO)] + [BArF] - was determined by X-ray diffraction analysis. Energy Decomposition Analysis (EDA) indi-cates this N ^ N zwitterionic ligand is more electron-donating relative to bidentate diimine ligands. Low temperature NMR analysis shows the existence of linkage isomers with the N ^ N isomer the most stable. Structures were assigned using NMR and DFT analysis. Barriers to interconversion of isomers are ΔG ‡ = 10-12 kcal/mol. Kinetics of acetoni-trile displacement from [(N ^ N)Pd(Me)(NCCH 3 )] + [BArF] - by CD 3 CN, ethylene and t Bu 3 P were measured and mechanisms of exchange determined. The ethylene complex, [(N ^ N)Pd(Me)(C 2 H 4 )] + was generated at -45 °C, and the barrier of migrato-ry insertion determined at 0 °C (ΔG ‡ = 23.4 kcal/mol) and compared to related diimine complexes. The methyl carbonyl complex undergoes migratory insertion in the presence of CO at -70 to -55 °C (ΔG ‡ = ca. 15.7 kcal/mol) to yield the acyl carbonyl complex. Furthermore, the neutral bis-trimethylsilylmethyl complex [(N ^ N)Pd(CH 2 SiMe 3 ) 2 was prepared and characterized by X-ray diffraction analysis. It displays dynamic behavior at very low temperatures in the NMR spectrum (-90 °C, ΔG ‡ =7.9 kcal/mol) which, supported by DFT analysis, is ascribed to rotation of the bulky -CH 2 SiMe 3 groups.

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

Predominant Proton Insertion during Electrochemical Cycling of ε-VOPO 4 in a Nonaqueous Ca-Ion Electrolyte

Calcium-ion batteries (CIBs) are promising for next-generation energy storage systems. However, many reported Ca-ion storage mechanisms lack direct structural evidence, raising concerns that the observed electrochemistry may instead originate from proton insertion. Herein, we investigate the electrochemical cycling of a VOPO 4 electrode in an aprotic Ca electrolyte with trace water to clarify the charge storage mechanism. While electrochemistry, elemental analysis, and X-ray absorption spectroscopy seem to support Ca-ion intercalation in the VOPO 4 electrode, X-ray diffraction and electron microscopy unequivocally show proton insertion as the predominant charge storage mechanism. The apparent variation of Ca content in the electrode with the state of charge is attributed to the formation and dissolution of Ca-containing precipitates on the surface of VOPO 4 particles. Our work demonstrates the propensity of proton participation in the intercalation reaction in Ca-ion batteries and the necessity of structural evidence in understanding reactions in multivalent electrochemical systems.

Wang, Jiwei [Binghamton University, NY (United Sta↗
DOE OSTI2022

Revitalizing Iron Redox by Anion-Insertion-Assisted Ferro- and Ferri-Hydroxides Conversion at Low Alkalinity

Iron hydroxides are desirable alkaline battery electrodes for low cost and environmental beneficence. However, hydrogen evolution on charging and Fe 3 O 4 formation on discharging cause low storage capacity and poor cycling life. Here, we report that green rust (GR) (Fe 2+ 4 Fe 3+ 2 (HO – ) 12 SO 4 ), formed via sulfate insertion, promotes Fe(OH) 2 /FeOOH conversion and shows a discharge capacity of ~211 mAh g –1 in half-cells and Coulombic efficiency of 93% after 300 cycles in full-cells. Theoretical calculations show that Fe(OH) 2 /FeOOH conversion is facilitated by intercalated sulfate anions. Classical molecular dynamics simulations reveal that electrolyte alkalinity strongly impacts the energetics of sulfate solvation, and low alkalinity ensures fast transport of sulfate ions. Anion-insertion-assisted Fe(OH) 2 /FeOOH conversion, also achieved with Cl – ion, paves a pathway toward efficient utilization of Fe-based electrodes for sustainable applications.

25 ENERGY STORAGE↗
DOE OSTI2021

Watching a double strand break repair polymerase insert a pro-mutagenic oxidized nucleotide

Oxidized dGTP (8-oxo-7,8-dihydro-2´-deoxyguanosine triphosphate, 8-oxodGTP) insertion by DNA polymerases strongly promotes cancer and human disease. How DNA polymerases discriminate against oxidized and undamaged nucleotides, especially in error-prone double strand break (DSB) repair, is poorly understood. High-resolution time-lapse X-ray crystallography snapshots of DSB repair polymerase μ undergoing DNA synthesis reveal that a third active site metal promotes insertion of oxidized and undamaged dGTP in the canonical anti-conformation opposite template cytosine. The product metal bridged O8 with product oxygens, and was not observed in the syn-conformation opposite template adenine (A t ). Rotation of A t into the syn-conformation enabled undamaged dGTP misinsertion. Exploiting metal and substrate dynamics in a rigid active site allows 8-oxodGTP to circumvent polymerase fidelity safeguards to promote pro-mutagenic double strand break repair.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

A heterogeneous iridium single-atom-site catalyst for highly regioselective carbenoid O–H bond insertion

Transition-metal-catalysed carbenoid insertion of hydroxyl groups represents a robust and versatile method to forge C–O bonds. Achieving site-selective functionalization of alcohols using this transformation has undoubted synthetic value but remains challenging. Here we report a strategy for selective carbenoid O–H insertion that exploits an engineered heterogeneous iridium single-atom catalyst, thus providing opportunities for organic transformations by merging material science and catalysis. This catalytic protocol delivers excellent selectivities (up to 99:1) for the functionalization of aliphatic over phenolic O–H bonds, whereas the analogous homogeneous catalyst, Ir(ttp)COCl (ttp = 5,10,15,20-tetra-p-tolylporphyrinato), provided modest preferences. Density-functional-theory calculations suggest that the site-selectivity derives from the lower oxidation state of the iridium metal centre in the heterogeneous catalyst and its impact on the absorption energies of the reactants. These results showcase an example of a heterogeneous single-atom catalyst providing superior site-selectivity and provide a complementary strategy to address challenges in catalysis for organic synthesis. [Figure not available: see fulltext.]

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

Nanoribbons or weakly connected acenes? The influence of pyrene insertion on linearly extended ring systems

Derived from the lateral fusion of benzene rings, acenes are a class of π-conjugated molecules containing a single aromatic sextet, where system size is inversely correlated with chemical stability. In the pursuit of creating graphene nanoribbons/nanowires, several extended-ring structures have been synthesized through linear combinations of azaacenes and pyrene. Importantly, these extended systems demonstrate enhanced chemical stability and allow for the construction of macromolecular-sized structures. In this report we present a combined quantum-chemical and experimental study to reveal the cost of these improved characteristics in fully carbon-based systems. The results clearly show that pyrene moieties inserted among acene units do not result in long acene-like structures, rather the pyrene-inserted acene is, electronically, a series of (nearly) isolated acenes. The origin of pyrene's electronic blocking effect and implications on oxidized and photoexcited states of these extended-ring systems are detailed. The results of this investigation definitively show that coupling pyrene in an orthogonal orientation (through the 4, 5/9, 10 positions or e/l faces) to acenes should be eschewed if nanographene-/nanowire-like structures are desired.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Hall conductance and the statistics of flux insertions in gapped interacting lattice systems

We study charge transport for zero-temperature infinite-volume gapped lattice systems in two dimensions with short-range interactions. We show that the Hall conductance is locally computable and is the same for all systems that are in the same gapped phase. Here, we provide a rigorous version of Laughlin’s flux-insertion argument, which shows that for short-range entangled systems, the Hall conductance is an integer multiple of e 2 / h . We show that the Hall conductance determines the statistics of flux insertions. For bosonic short-range entangled systems, this implies that the Hall conductance is an even multiple of e 2 / h . Finally, we adapt a proof of quantization of the Thouless charge pump to the case of infinite-volume gapped lattice systems in one dimension.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Confinement-controlled selective CO 2 insertion into a dicopper dihydride core: A multiscale mechanistic study

CO 2 is an abundant C 1 feedstock for fuel and chemical synthesis. We have previously demonstrated experimentally a stepwise insertion of CO 2 into a [Cu 2 H 2 ] core via a solid–gas in crystallo reaction, forming formate species that are unstable and inaccessible under solution-phase conditions. This work elucidates how structural confinement within the crystal lattice enables such selective reactivity. In particular, co-crystallized tetrahydrofuran molecules induce site asymmetry around the [Cu 2 H 2 ] unit, modulating both the local electronic environment and CO 2 diffusion pathways. Using a multiscale computational approach that combines classical molecular mechanics, hybrid quantum mechanics/molecular mechanics molecular dynamics, and enhanced-sampling free energy calculations, we demonstrate how site asymmetry affects CO 2 binding affinities and reaction pathways. These results provide detailed mechanistic insight into CO 2 insertion and hydride transfer, highlighting key differences between crystal- and solution-phase pathways and offering a general framework for understanding how lattice confinement shapes chemical reactivity.

Chemical bonding↗
DOE OSTI2023

Optimization of Dimensions of Smooth and Twisted-Tape-Inserted Tubes for Heat Transfer with NaCl/KCl/MgCl 2 Molten Salts by Principle of Entropy Generation Minimization

The entropy generation minimization principle is used as the criterion to optimize the flow and heat transfer of solar collectors and heat exchangers that use molten salts NaCl–KCl–MgCl 2 and KCl–MgCl 2 . The Gnielinski correlation for the Nusselt number versus Reynolds number, as well as the Moody friction factor given by Petukhov, was used for the calculation of the convective heat transfer coefficient and pressure loss due to friction in smooth tubes. For twisted-tap-inserted tube, equations of Nu and friction factor provided by Manglik and Bergles were used. The objective function, the entropy generation rate of the heat transfer system, was expressed as the function of Reynolds number, Prandtl number, heating flux, tube diameter, etc. As a result of the analysis, the optimum Reynolds number was determined and thereby to determine the optimum Nusselt number, convective heat transfer coefficient, friction factor, and tube diameter, which also allows the calculation of optimum flow velocity. The analysis was conducted in the fluid temperature range of 500–700 °C, which covers the operation temperature for supercritical CO 2 power cycles in concentrated solar power (CSP) system. Here, optimized results from the smooth tube and twisted-tap-inserted tube are compared, which is important to the design of solar receivers for CSP systems.

14 SOLAR ENERGY↗
DOE OSTI2023

Voltage-Dependent First-Principles Simulation of Insertion of Chloride Ions into Al/Al 2 O 3 Interfaces Using the Quantum Continuum Approximation

Experiments have shown that pitting corrosion can develop in aluminum surfaces at potentials > − 0.5 V relative to the standard hydrogen electrode (SHE). Until recently, the onset of pitting corrosion in aluminum has not been rigorously explored at an atomistic scale because of the difficulty of incorporating a voltage into density functional theory (DFT) calculations. We introduce the Quantum Continuum Approximation (QCA) which self-consistently couples explicit DFT calculations of the metal-insulator and insulator-solution interfaces to continuum Poisson-Boltzmann electrostatic distributions describing the bulk of the insulating region. By decreasing the number of atoms necessary to explicitly simulate with DFT by an order of magnitude, QCA makes the first-principles prediction of the voltage of realistic electrochemical interfaces feasible. After developing this technique, we apply QCA to predict the formation energy of chloride atoms inserting into oxygen vacancies in Al(111)/α-Al 2 O 3 (0001) interfaces as a function of applied voltage. We predict that chloride insertion is only favorable in systems with a grain boundary in the Al 2 O 3 for voltages > − 0.2 V (SHE). Here our results roughly agree with the experimentally demonstrated onset of corrosion, demonstrating QCA's utility in modeling realistic electrochemical systems at reasonable computational cost.

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

Antigen pressure from two founder viruses induces multiple insertions at a single antibody position to generate broadly neutralizing HIV antibodies

Vaccination strategies aimed at maturing broadly neutralizing antibodies (bnAbs) from naïve precursors are hindered by unusual features that characterize these Abs, including insertions and deletions (indels). Longitudinal studies of natural HIV infection cases shed light on the complex processes underlying bnAb development and have suggested a role for superinfection as a potential enhancer of neutralization breadth. Here we describe the development of a potent bnAb lineage that was elicited by two founder viruses to inform vaccine design. The V3-glycan targeting bnAb lineage (PC39-1) was isolated from subtype C-infected IAVI Protocol C elite neutralizer, donor PC39, and is defined by the presence of multiple independent insertions in CDRH1 that range from 1-11 amino acids in length. Memory B cell members of this lineage are predominantly atypical in phenotype yet also span the class-switched and antibody-secreting cell compartments. Development of neutralization breadth occurred concomitantly with extensive recombination between founder viruses before each virus separated into two distinct population “arms” that evolved independently to escape the PC39-1 lineage. Ab crystal structures show an extended CDRH1 that can help stabilize the CDRH3. Overall, these findings suggest that early exposure of the humoral system to multiple related Env molecules could promote the induction of bnAbs by focusing Ab responses to conserved epitopes.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

What is needed for BISCO to work in a dipole insert for 20 tesla hybrid accelerator magnets

Developing HTS dipole inserts producing fields larger than 5 T within 15 T Nb3Sn outserts is necessary to generate 20 T or higher fields for future high energy colliders. Dipole inserts based on the cos-theta coil geometry with various stress management concepts and Bi2212 super-conducting strand and cable are being developed at Fermilab both within and beyond the U.S. national effort. On paper, the potential reach for the maximum magnetic field in existing or planned Nb3Sn outserts is close to 20 T, thanks to the progress realized in Bi2212 wires’ critical current density. To achieve the Bi2212 potential in accelerator magnets, however, a number of technological challenges still have to be faced. These for instance include the need to design billets that are adequate for Rutherford cabling; developing insulation processes and materials that prevent leaks, which reduce transport current and increase the risk of shorts; control and limit Bi2212 coils’ stresses and strains; reconsider the Split Melt Process (SMP) to lower costs and simplify the processing. This paper reviews Bi2212 conductor properties and coil technolo-gies, and proposes new ideas to face the challenges that Bi2212 still presents as an accelerator magnet conductor.

43 PARTICLE ACCELERATORS↗