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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 1,261 records · Page 70
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Giant anisotropic in-plane thermal conduction induced by Anomalous phonons in pentagonal PdSe 2

In two-dimensional materials, different atomic stacking induces anisotropic atomic interactions and phonon dispersions, leading to the anisotropy of in-plane thermal transport. In this work, we report an exceptional case in layered pentagonal PdSe 2 , where the bonding, force constants, and lattice constants are nearly-equal along the in-plane crystallographic axis directions, while the thermal conductivity is surprisingly much greater along b-axis than along a-axis with a ratio up to 1.8. Such strong anisotropy is not only unexpected in in-plane uniform structured materials, but also 2 comparable to the record high in-plane anisotropic thermal conductivity in the nonuniform structured material reported to date (the ratio is ~2.0 in TiS 3 ). By combining the inelastic X-ray scattering measurement and the first-principles calculations, we attribute such high anisotropy to the low-energy phonons along a-axis, particularly their lower group velocities and “avoided-crossing” behavior. The different buckling structures between a- (zigzag-type) and b-axis (flat-type) are mainly responsible for such unique phonon dynamics properties of PdSe 2 . This finding helps to discover materials with high anisotropic in-plane thermal conductivity in uniform structures and reveals new physics of anisotropy of in-plane thermal conduction. Due to the unique features in structure and thermal transport properties, PdSe 2 may serve as a new platform for designing novel devices to route heat flow precisely at the nanoscale.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Cascading economic losses from port disruptions under capacity constrained multimodal freight networks

This study quantifies how throughput disruptions at major seaports cascade through capacity-constrained multimodal freight networks and interregional production systems. We couple an agent-based model (ABM) multimodal freight simulation that resolves rerouting, terminal queueing, and inventory drawdown under binding modal and facility capacities with a multiregional output loss input-output (MRIIM) model that propagates realized delivery shortfalls across regions and sectors. The framework is demonstrated for the Port of Los Angeles using Freight Analysis Framework flows and Bureau of Economic Analysis input-output accounts and is evaluated over a 52-week horizon under deterministic sector targeted shocks and stochastic disruption realizations with uncertain severity and duration. Results indicate nonlinear amplification: realized national losses concentrate in manufacturing and transportation/warehousing even when exogenous port shocks are dispersed, suggesting that congestion spillback and limited short-run substitution can dominate the initial shock allocation. We further evaluate a tabular reinforcement-learning (Q-learning) intervention layer that selects among a small set of implementable system level levers (truck-to-rail and truck-to-barge shift settings) without overriding shipper routing, finding that such interventions reduce total losses for moderate disruptions but yield diminishing returns once substitute modes approach capacity. By linking operational freight behavior to system wide impacts under uncertainty, the proposed ABM-MRIIM pipeline provides a reusable workflow for port disruption stress testing, identification of structurally critical sectors/corridors, and evaluation of resilience interventions under realistic capacity limits.

42 ENGINEERING↗
DOE OSTI2020

Boosting the sodium storage behaviors of carbon materials in ether-based electrolyte through the artificial manipulation of microstructure

The porous carbon blacks rationally designed by a facile yet efficient NH 3 thermal etching route have been investigated as anode materials in an ether-based electrolyte for sodium-ion batteries. The as-synthesized CBN35 carbon black with a 35% weight loss after NH3 thermal etching exhibited a large specific charge capacity of 352 mAh g -1 at 50 mA g -1 and a superior rate capability of 101 mAh g -1 at 16000 mA g -1 , due to its highest microporosity, an appropriate surface area, a desirable microstructure, and a promising hybrid intercalation mechanism. Impressively, even cycled at 1600 mA g -1 over 3200 cycles, an outstanding reversible capacity of 103 mAh g -1 with a negligible 0.0162% capacity loss per cycle can still be achieved. Based on the multimodal characterizations including the structural probes of phase evolution for carbon materials, the electrochemical techniques, and the surface-sensitive XAS measurements, the exceptional electrochemical properties should stem from several merits of modified carbon black system. While the particular microporous structure provides relatively more accessible sodium storage sites, a novel hybrid intercalation mechanism in ether-based electrolyte would incorporate the sodium ion insertion into the disordered structure with the solvated sodium ion species co-intercalation into the graphitic phase. In addition to the diffusion-controlled redox reactions, the noticeable surface-induced pseudocapacitive reactions also significantly contribute to the charge storage upon sodiation and guarantee the rapid migrations of sodium ions/solvated compounds. In conclusion, this system further features a controlled emergence of a robust but thin solid electrolyte interphase layer, which could suppress the side reactions of active electrode with reactive electrolyte, maintain the fragile porous structure upon cycling, and facilitate the migrations of sodium ions and solvated sodium ion compounds.

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

Bidentate Lewis bases are preferred for passivation of MAPbI 3 surfaces: A time-domain ab initio analysis

We report chemical passivation is a predominant approach to inhibit intrinsic defects responsible for electron–hole recombination in perovskite solar cells. Using time-domain density functional theory combined with nonadiabatic molecular dynamics, we demonstrate defect passivation by separation of electrons and holes in metal halide perovskites (MHPs), and show that bidentate ligands exhibit the best performance. Defects in traditional semiconductors create deep midgap states, and passivation eliminates these states. In contrast, common defects produce no deep midgap states in MHPs. Instead, defects localize electrons and holes around defect sites, enhancing electron–hole interaction. Defect passivation in MHPs acts to separate charges, decreasing electron–hole and charge–phonon interactions, and increasing charge lifetimes. Bidentate ligands work best, because they can passivate both unsaturated chemical bonds created due to vacancy defects. Bidentate ligands with spatially separated binding sites are preferred, since they provide better match to the sparse inorganic lattice of MHPs. Similar to the Lewis base ligands, water also acts as a ligand and extends charge lifetimes, with the oxygen atom donating its lone electron pair to the defect site. However, water accelerates chemical degradation of MHPs. The binding energy of most ligands is larger than that of water, and therefore, the ligands displace water, increase MHP stability and prolong carrier lifetimes. The established physical mechanism of defect passivation, and the specific principles guiding the choice of passivating molecules advance our understanding of the exceptional properties of MHPs and suggest routes for further improvement of MHP performance in solar energy and optoelectronic applications.

36 MATERIALS SCIENCE↗
DOE OSTI2021

All-in-one bipolar electrode: A new concept for compact and efficient water electrolyzers

Highly compact and efficient proton exchange membrane electrolyzer cells (PEMECs) are strongly desired for commercializing hydrogen production. Here, a novel concept of all-in-one bipolar electrode (AIOBE) is proposed for high-efficiency and compact PEMECs with the help of 3D printing and sputtering coating. AIOBE ideally integrated catalyst layer (CL)/gas diffusion layer/bipolar plate/current distributor/gasket, which significantly reduced component quantity on the cathode side of PEMECs from 5 to 1, cut down on part weight and volume, and drastically accelerated the fabrication and maintenance processes. Moreover, AIOBE with the micro-scale flat surface and nano-scale rough CL provided an ultralow ohmic resistance (~100 mOhm cm 2 ) and a high catalyst utilization. Finally, AIOBE delivered a practical voltage of 1.62 V and a high energy efficiency of 91% at 1000 mA/cm 2 , and its mass activity (4.48 A/mg Pt ) was 14 times higher than conventional PEMECs. In conclusion, this work provides a new route for developing highly compact electrochemical devices, such as fuel cells, electrolyzers for N 2 reduction and CO 2 conversion, and many more.

3D printing↗
DOE OSTI2023

Face mask integrated with flexible and wearable manganite oxide respiration sensor

Face masks are key personal protective equipment for reducing exposure to viruses and other environmental hazards such as air pollution. Integrating flexible and wearable sensors into face masks can provide valuable insights into personal and public health. The advantages that a breath-monitoring face mask requires, including multi-functional sensing ability and continuous, long-term dynamic breathing process monitoring, have been underdeveloped to date. Here, we design an effective human breath monitoring face mask based on a flexible La 0.7 Sr 0.3 MnO 3 (LSMO)/Mica respiration sensor. The sensor’s capabilities and systematic measurements are investigated under two application scenes, namely clinical monitoring mode and daily monitoring mode, to monitor, recognise, and analyse different human breath status, i.e., cough, normal breath, and deep breath. This sensing system exhibits super-stability and multi-modal capabilities in continuous and long-time monitoring of the human breath. We determine that during monitoring human breath, thermal diffusion in LSMO is responsible for the change of resistance in flexible LSMO/Mica sensor. Both simulated and experimental results demonstrate good discernibility of the flexible LSMO/Mica sensor operating at different breath status. Our work opens a route for the design of novel flexible and wearable electronic devices.

36 MATERIALS SCIENCE↗
DOE OSTI2024

A novel polymeric lithicone coating for superior lithium metal anodes

Lithium metal (Li) is commonly regarded as the “holy grail” of rechargeable batteries and can serve as anodes for constituting various high-energy lithium metal batteries (LMBs). However, it suffers from two notorious issues: (1) continuous formation of inhomogeneous solid electrolyte interphase and (2) Li dendritic growth. Here, in this study, we developed a novel polymeric lithicone via a new molecular layer deposition (MLD) process, using lithium tert-butoxide (LTB) and hydroquinone (HQ) as precursors. We revealed that such an MLD process enabled the resultant LiHQ to grow linearly in a highly controllable and cyclic mode at a growth rate of 4 Å cycle −1 . Furthermore, its low process deposition temperature of 150 °C made it possible to practice high-quality coatings over Li anodes directly. We demonstrated that, very compellingly, this LiHQ coating could protect Li anodes from corrosion and dendritic growth. As a consequence, this LiHQ coating has enabled Li||Li symmetric cells an extremely long cyclability up to 8000 Li-plating/stripping cycles without failure. More excitingly, we demonstrated that, coupled with LiNi 0.8 Mn 0.1 Co 0.1 O 2 (NMC811) cathodes, the LiHQ-modified Li anodes could help the resultant Li||NMC811 realize a much better capacity retention and much longer cyclability. Thus, this study represents a strategic route for developing commercializeable LMBs.

25 ENERGY STORAGE↗
DOE OSTI2024

Heteroatom anchoring to enhance electrochemical reversibility for high-voltage P2-type oxide cathodes of sodium-ion batteries

P2-type cathode has received extensive attention due to its faster Na+ diffusion and a high theoretical capacity in sodium-ion batteries (SIBs). However, undesirable phase transformations have induced dramatic capacity decay of SIBs during the cycling process. In this study, heteroatom anchoring through Cu/Mg dual doping is introduced into P2-type Na 0.67 Ni 0.33 Mn 0.67 O 2 cathode to enhance high-voltage electrochemical reversibility and modulate interfacial Na + kinetics. Further, the as-prepared Na 0.67 Ni 0.23 Mg 0.05 Cu 0.05 Mn 0.67 O 2 exhibits an outstanding capacity retention (83.4% after 2000 cycles at 10C) and rate performance (73 mAh g -1 at 10C, accounting for 58.7% of that at 0.1 C) over the voltage range of 2.5–4.4 V. Intensive explorations further manifest that the modified mechanism of dual-ion doping strategy is attributed to the synergistic coupling effect of a substantial change in Na occupancy distribution and an increase in oxygen vacancy buffer. Thus, the optimized cathode expedites Na + diffusion and reduces detrimental phase transformation, which favors high-rate performance and long-term cycling stability. This study develops a route to rationally design high-voltage cathode materials for SIBs.

25 ENERGY STORAGE↗
DOE OSTI2025

Cold air quench control of local crystallization environment in fully air-processed carbon-based perovskite solar cells

Carbon-based perovskite solar cells (C-PSCs) present a low-cost route to efficient photovoltaic technology. Gas quenching is an essential process commonly used for solvent extraction in scalable module fabrication using solution processes, but film quality remains highly sensitive to the localized environmental processing temperature, especially during intermediate phase transitions before perovskite film high temperature annealing. In this study, we introduce a cold air quench strategy to precisely control the local crystallization temperature that simultaneously promotes uniform crystallization and facilitates strain relaxation in fully air-processed C-PSCs. It is found that implementing dry air at 10 °C as the quenching gas yields a champion power conversion efficiency (PCE) of 20.52 %, with preferential (110) orientation and reduced, homogenized in-plane strain. This newly developed technique of a cost-effective low temperature air quenching process also enhances carrier lifetime, reduces interface recombination, and improves charge extraction. Furthermore, this work presents cold air quenching as a scalable, economic method to control perovskite crystallization and strain in C-PSC fabrication, advancing the industrial viability of high-performance perovskite modules.

14 SOLAR ENERGY↗
DOE OSTI2026

Equilibrium spin polarization arising from chirality

Chirality-induced spin selectivity (CISS) describes how chiral molecules and materials generate spin polarization even at thermal equilibrium. This observation has challenged established principles of microscopic reversibility and Onsager reciprocity. We resolve this paradox by formulating a pseudo-Hermitian quantum framework that separates thermodynamic equilibrium from time-reversal symmetry. Within this approach, structural chirality and electron correlations, irrespective of their microscopic origin, are sufficient to produce CISS observables. Chirality enters through a non-local metric η that couples spin and spatial motion, leading to real spectra, unitary evolution, and thermodynamic consistency. The framework predicts a chirality-induced spin magnetic ordering characterized by a spin-displacement order, which reconciles equilibrium spin polarization with detailed balance and explains the persistence of CISS in materials composed of light elements. We derive generalized Onsager-Casimir relations that respect the observed CISS symmetry, i.e., parity $(\mathscr{P})$-odd and time-reversal $(\mathscr{T})$-odd, but exhibiting $\mathscr{PT}$-even symmetry. This approach establishes a coherent foundation for equilibrium CISS and provides a route to link chemical chirality with measurable spin-to-charge conversion effects.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

A signal packet router for the upgrade of the Muon spectrometer at the ATLAS experiment

Here, we present the design, characterization, and production of a signal packet router for the upgrade of the ATLAS forward muon detector. The router serves as a packet switch in one of the primary trigger paths. It handles up to 12 serial inputs at 4.8 Gbps/input from on-detector electronics and outputs four 4.8 Gbps to the trigger processing circuits. In the 12-to-4 packet switching process, the input streams are decoded and synchronized to a common clock domain for data packets forwarding and NULL packets suppression. Challenges in the design include operations of multi-giga hertz serial links with low and constant latency (<100 ns) for packet routing, as well as mitigation of radiation-induced effects in the harsh radiation environment over 10 years of detector operation. The Router design has been fully characterized and demonstrated to meet all specifications. In total 256 Routers were installed in the detector. Its design concept can be used in other similar applications, particularly in a radiation environment.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2025

The STAR Forward Silicon Tracker

The Forward Silicon Tracker (FST) is a pivotal component of the forward upgrade of the Solenoidal Tracker at RHIC (STAR), designed to discern hadron charge signs with a momentum resolution better than 30% for 0.2 < p T < 2GeV/c in the 2.5 < η < 4 pseudorapidity range. Its compact design features three disks along the beam direction, minimized material budget, and scattering effects. The FST uses Hamamatsu’s p-in-n silicon strip sensors with a double metal layer that enables efficient signal routing to the readout electronics, enhancing overall detector performance. The flexible hybrid boards, essential for the readout system, are constructed with Kapton and copper layers to optimize signal handling and power distribution. These boards connect silicon strips to analogue pipeline ASIC APV25-S1 chips, which read up to 128 channels each. A cooling system with nonconducting, volatile NOVEC 7200 coolant at 22.2 °C mitigates ASIC-generated heat. Furthermore, the FST enhances forward tracking performance at STAR as an integral part of the forward upgrade.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
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 OSTI2026

An Analysis of Energy Needs and Seawater Extraction Approaches for the Integration of Primary Magnesium Production with Nuclear Power

The cost of primary magnesium production is highly dominated by the energy required to produce the metal. This, along with the current geographical concentration of its production, makes the magnesium price vulnerable as energy-production paradigms begin to rapidly change. In this work, four nuclear-integration pathways for the efficient supply of heat and electricity to magnesium production from a nuclear power plant are considered. A production route using electrified metallothermic reduction is compared to a nuclear-heat-integrated electrolytic pathway. It is shown that the latter can achieve significantly lower primary energy consumption, 261 MJ/kg Mg compared with 416 MJ/kg Mg. The electrolytic pathway can also reduce emissions down to around 2.1 kgCO2/kg Mg, compared to around 34 kgCO2/kg Mg in the Pidgeon process. Beyond energy and emissions, the four pathways considered are also compared to their ability to reduce locational dependence of the production plant and reduce process complexity. This work also highlights future advances in magnesium production with a potential scheme for the efficient extraction of magnesium from seawater with coproduction of desalinated water and the potential of demand-side response from magnesium electrolysis. This is the first work to consider the full integration of primary magnesium production using nuclear cogeneration, and it is hoped the study paves the way for the analysis of economic nuclear integration within metal extraction and manufacturing.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2020

Radioarsenic: A promising theragnostic candidate for nuclear medicine

Molecular imaging is a non-invasive process that enable the visualization, characterization, and quantitation of biological processes at the molecular and cellular level. With the emergence of theragnostic agents to diagnose and treat disease for personalized medicine there is a growing need for matched pairs of isotopes. Matched pairs offer the unique opportunity to obtain patient specific information from SPECT or PET diagnostic studies to quantitate in vivo function or receptor density to inform and tailor therapeutic treatment. There are several isotopes of arsenic that have emissions suitable for either or both diagnostic imaging and radiotherapy. Their half-lives are long enough to pair them with peptides and antibodies which take longer to reach maximum uptake to facilitate improved patient pharmacokinetics and dosimetry then can be obtained with shorter lived radionuclides. Arsenic-72 even offers availability from a generator that can be shipped to remote sites and thus enhances availability. Arsenic has a long history as a diagnostic agent, but until recently has suffered from limited availability, lack of suitable chelators, and concerns about toxicity have inhibited its use in nuclear medicine. However, new production methods and novel chelators are coming online and the use of radioarsenic in the pico and nanomolar scale is well below the limits associated with toxicity. This manuscript will review the production routes, separation chemistry, radiolabeling techniques and in vitro/in vivo studies of three medically relevant isotopes of arsenic (arsenic-74, arsenic-72, and arsenic-77).

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2021

Production, purification and availability of 211 At: Near term steps towards global access

We report the promising characteristics of the 7.2-h radiohalogen 211 At have long been recognized; including having chemical properties suitable for labeling targeting vectors ranging from small organic molecules to proteins, and the emission of only one α-particle per decay, providing greater control over off-target effects. Unfortunately, the impact of 211 At within the targeted α-particle therapy domain has been constrained by its limited availability. Paradoxically, the most commonly used production method – via the 209 Bi(α,2n) 211 At reaction – utilizes a widely available natural material (bismuth) as the target and straightforward cyclotron irradiation methodology. On the other hand, the most significant impediment to widespread 211 At availability is the need for an accelerator capable of generating ≥28 MeV α-particles with sufficient beam intensities to make clinically relevant levels of 211 At. In this review, current methodologies for the production and purification of 211 At – both by the direct production route noted above and via a 211 Rn generator system – will be discussed. The capabilities of cyclotrons that currently produce 211 At will be summarized and the characteristics of other accelerators that could be utilized for this purpose will be described. Finally, the logistics of networks, both academic and commercial, for facilitating 211 At distribution to locations remote from production sites will be addressed.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2022

Development and biodistribution studies of 77 As-labeled trithiol RM2 bioconjugates for prostate cancer: Comparison of [ 77 As]As-trithiol-Ser-Ser-RM2 vs. [ 77 As]As-trithiol-Glu-Ser-RM2

Recent progress with the production of 72 As (2.49 Mev β + max (64%), 3.33 Mev β + max (16%), 834 keV (81%), t 1/2 : 26 h) and 77 As (0.683 Mev β- max (97%), 239 keV (1.59%), t 1/2 : 38.8 h) has facilitated their evaluation as a potential “theranostic pair” for PET imaging and radiotherapy. Our 3 rd generation trithiol chelate with two carboxylic acid groups was further developed as a bifunctional chelate for radioarsenic. The As complex with the trithiol chelate was synthesized and characterized. No carrier added (nca) [ 77 As][H 2 AsO 4 - ] was used for radiolabeling studies. Here, the trithiol chelate was conjugated to the RM2 peptide (DPhe-Gln-Trp-Ala-VaI-Gly-His-Sta-Leu-NH 2 ) via solid phase peptide synthesis with two different linkers, Ser-Ser and Glu-Ser. The trithiol chelate and its RM2 bioconjugates were radiolabeled with nca 77 As, and the RM2 bioconjugates were compared in initial biodistribution studies. The As diacid trithiol complex was characterized by 1 H NMR, 13 C NMR and HR-ESI-MS. The trithiol-RM2 precursor and As trithiol bioconjugates were characterized by HR-ESI-MS and/or LC-ESI-MS. Radiolabeling of the RM2 bioconjugates with 77 As resulted in over 85% radiochemical yield for [ 77 As]As-trithiol-Ser-Ser-RM2 ([ 77 As]8) and 90% for [ 77 As]As-trithiol-Glu-Ser-RM2 ([ 77 As]9). Both radiotracers demonstrated excellent in vitro stability (≥ 90% remaining intact through 24 h in PBS buffer) and were more hydrophilic than previous analogues based on log D 7.4 values. Biodistribution results of the two radiotracers in healthy CF-1 male mice demonstrated blockable pancreatic uptake at 1 h (82% for ([ 77 As]8 and 78% for [ 77 As]9) indicating specific gastrin-releasing peptide receptor (GRPR) uptake. The primary route of excretion was through the gastrointestinal system for both radiotracers. A new trithiol chelate with improved hydrophilicity was successfully conjugated to the RM2 peptide via two linkers, and high radiolabeling yield with nca 77 As was achieved. In vivo biodistribution studies with both radiotracers demonstrated blockable pancreatic uptake suggestive of specific receptor uptake.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2025

Toward solar light-driven photochemical carbon dioxide separation

The feasibility of energy-efficient photochemically driven CO 2 release has been demonstrated in several recent reports, but the regeneration step remains much slower. Recently in Chem, Ahmad et al. reported a fully visible-light-driven CO 2 separation system capable of operating with concentrated sunlight. Here, we discuss this advance and the potential route toward large-scale fully photochemical CO 2 capture.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗