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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 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Mechanically induced thermal runaway severity analysis of Li-ion batteries and continuous energy release monitoring

The large-scale deployment of Li-ion batteries in stationary energy storage and electrical vehicle applications demands a strong focus on safety, particularly on the thermal runaway risk and severity evaluation. A standardized single-side mechanical indentation test protocol was developed to induce an internal short-circuit (ISC) and evaluate cells' thermal runaway severity at different state of charge (SOC). The observed hazard severity (OHS in five categories) and evaluated scores in this work have a comprehensive consideration of each cell's capacity, initial voltage, SOC, temperature and voltage change, allowing a better evaluation of the cells' thermal runaway potential. This method was applied to about 200 Li-ion batteries in order to build an extensive thermal runaway database covering various SOCs, capacities and chemistries. In this study, we monitored the transitions of stored electrochemical energy and applied mechanical energy into both thermal energy and acoustic emissions (AE). The surface temperature and mechanical failures were monitored by infrared imaging and AE to capture critical events within battery cells throughout the mechanical indentation tests. Furthermore, the initial temperature maps can predict two types of follow-up events: thermal runaway or gradual heat release via conduction. Analyzing each cell's severity, AEs, and leveraging the evolving database offer insights into predicting occurrences of thermal runaway. The test method, thermal runaway severity evaluation and prediction, and the corresponding database provide battery designers, manufacturers, and end-users a clear overview of Li-ion batteries' thermal runaway potential under mechanical abuse, advancing the safety design of Li-ion batteries.

Acoustic emission↗
NASA NTRS2019

Nonmodal Growth of TravelingWaves on Blunt Cones at Hypersonic Speeds

The existing database of transition measurements in hypersonic ground facilities has established that, as the nosetip bluntness is increased, the onset of boundary layer transition over a circular cone at zero angle of attack shifts downstream. However, this trend is reversed at sufficiently large values of the nose Reynolds number, so that the transition onset location eventually moves upstream with a further increase in nose-tip bluntness. Because modal amplification is too weak to initiate transition at moderate-to-large bluntness values, nonmodal growth has been investigated as the potential basis for a physics-based model for the frustum transition. The present analysis investigates the nonmodal growth of traveling disturbances initiated within the nose-tip vicinity that peak within the entropy layer. Results show that, with increasing nose bluntness, both planar and oblique traveling disturbances experience appreciable energy amplification up to successively higher frequencies. For moderately blunt cones, the initial nonmmodal growth is followed by a partial decay that is more than overcome by an eventual, modal growth as Mack-mode waves. For larger bluntness values, the Mack-mode waves are not amplified anywhere upstream of the experimentally measured transition location, but the traveling modes still undergo a significant amount of nonmodal growth. This finding does not provide a definitive link between optimal growth and the onset of transition, but it is qualitatively consistent with the experimental observations that frustum transition in the absence of sufficient Mack-mode amplification implies a double peak in disturbance amplification and the appearance of transitional events above the boundary-layer edge.

Hypersonic speed↗
DOE OSTI2024

Small Money Agile Research and Technology Transitions (SMARTT)

The Energy and Environment Directorate’s (EED’s) applied energy mission aligns with the larger DOE mission to ensure America’s security and prosperity by addressing its energy, environmental and nuclear challenges through transformative science and technology solutions. This Small Money Agile Research & Technology Transitions (SMARTT) LDRD project provided EED with the flexibility to leverage PNNL staff and capabilities to rapidly explore new scientific concepts and deliver initial proof-of-concept studies for innovative new technologies that aligned with the goals of DOE’s Applied Energy Offices. Concepts that were successful were further developed through sponsor funding and private-sector partnership, or through follow-on LDRD investment.

99 GENERAL AND MISCELLANEOUS↗
NASA NTRS1983

Boom Deploys With Controlled Energy Release

Collapsible boom is deployed in controlled fashion, yet has no electric or commandable elements. In effect, structure consists of many fiberglass "springs" forcibly coiled during initial stowage in canister. Consiberable amount of energy stored in structure is released during deployment. Boom consists of erect base, uncoiling transition zone, and still-coiled zones. Boom members form lattice structure shear-stiffened by diagonal elements when erected.

Packard, D. T.↗
DOE OSTI2024

Unlocking the Path to Decarbonized Building Thermal Systems: Strategies for Designers and Contractors: Preprint

The design and construction community plays a pivotal role in facilitating the transition to decarbonized thermal systems that maintain human comfort while reducing building emissions. Through the U.S. Department of Energy Better Buildings initiative's Design and Construction Allies, a cohort of leading architecture, engineering, and construction firms have identified top ranked barriers that designers and contractors face when implementing solutions for building owners. These barriers to decarbonizing thermal - especially heating - systems include equipment availability; electrical capacity constraints; space allocations; complex system configurations; and lack of experience in designing, installing, and maintaining heat pumps. These impediments significantly amplify the risk and financial burden associated with the adoption of decarbonized solutions. The barriers also decrease the likelihood that designers, contractors, and owners will adopt decarbonization strategies without clear plans and guidance on how to implement these solutions, mitigate risk, and overcome the identified barriers. The National Renewable Energy Laboratory, the Design and Construction Allies, and the American Society of Heating, Refrigerating, and Air-Conditioning Engineers have developed "how to" thermal decarbonization guidance based on best practices. The subjects covered range from the role of energy efficiency in facilitating decarbonized heating solutions to strategies for decarbonizing new and existing heating, ventilating, and air-conditioning systems. The focus is on overcoming barriers so that energy-efficient, electrified buildings - both new and retrofit - become the industry standard. This paper outlines 1) the method used to collect and organize this guidance, 2) industry barriers to decarbonization, and 3) decarbonization techniques that have broad market applicability.

building heating↗
DOE OSTI2023

Implanting Transition Metal into Li 2 O-Based Cathode Prelithiation Agent for High-Energy-Density and Long-Life Li-Ion Batteries

Compensating the irreversible loss of limited active lithium (Li) is essentially important for improving the energy-density and cycle-life of practical Li-ion battery full-cell, especially after employing high-capacity but low initial coulombic efficiency anode candidates. Introducing prelithiation agent can provide additional Li source for such compensation. Herein, we precisely implant trace Co (extracted from transition metal oxide) into the Li site of Li 2 O, obtaining (Li 0.66 Co 0.11$\square$0.23 ) 2 O (CLO) cathode prelithiation agent. Further, the synergistic formation of Li vacancies and Co-derived catalysis efficiently enhance the inherent conductivity and weaken the Li-O interaction of Li 2 O, which facilitates its anionic oxidation to peroxo/superoxo species and gaseous O 2 , achieving 1642.7 mAh/g ~Li2O prelithiation capacity (≈980 mAh/g for prelithiation agent). Coupled 6.5 wt % CLO-based prelithiation agent with LiCoO 2 cathode, substantial additional Li source stored within CLO is efficiently released to compensate the Li consumption on the SiO/C anode, achieving 270 Wh/kg pouch-type full-cell with 92 % capacity retention after 1000 cycles.

25 ENERGY STORAGE↗
DOE OSTI2021

The critical role of hot carrier cooling in optically excited structural transitions

The hot carrier cooling occurs in most photoexcitation-induced phase transitions (PIPTs), but its role has often been neglected in many theoretical simulations as well as in proposed mechanisms. Here, by including the previously ignored hot carrier cooling in real-time time-dependent density functional theory (rt-TDDFT) simulations, we investigated the role of hot carrier cooling in PIPTs. Taking IrTe2 as an example, we reveal that the cooling of hot electrons from the higher energy levels of spatially extended states to the lower energy levels of the localized Ir–Ir dimer antibonding states strengthens remarkably the atomic driving forces and enhances atomic kinetic energy. These two factors combine to dissolute the Ir–Ir dimers on a timescale near the limit of atomic motions, thus initiating a deterministic kinetic phase transition. We further demonstrate that the subsequent cooling induces nonradiative recombination of photoexcited electrons and holes, leading to the ultrafast recovery of the Ir–Ir dimers observed experimentally. These findings provide a complete picture of the atomic dynamics in optically excited structural phase transitions.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Midgap state requirements for optically active quantum defects

Abstract Optically active quantum defects play an important role in quantum sensing, computing and communication. The electronic structure and the single-particle energy levels of these quantum defects in the semiconducting host have been used to understand their optoelectronic properties. Optical excitations that are central for their initialization and readout are linked to transitions between occupied and unoccupied single-particle states. It is commonly assumed that only quantum defects introducing levels well within the band gap and far from the band edges are of interest for quantum technologies as they mimic an isolated atom embedded in the host. In this perspective, we contradict this common assumption and show that optically active defects with energy levels close to the band edges can display similar properties. We highlight quantum defects that are excited through transitions to or from a band-like level (bound exciton) such as the T center and Se S i + in silicon. We also present how defects such as the silicon split-vacancy in diamond can involve transitions between localized levels that are above the conduction band or below the valence band. Loosening the commonly assumed requirement on the electronic structure of quantum defects offers opportunities in quantum defects design and discovery especially in smaller band gap hosts such as silicon. We discuss the challenges in terms of operating temperature for photoluminescence or radiative lifetime in this regime. We also highlight how these alternative type of defects bring their own needs in terms of theoretical developments and fundamental understanding. This perspective clarifies the electronic structure requirement for quantum defects and will facilitate the identification and design of new color centers for quantum applications especially driven by first principles computations.

Xiong, Yihuang (ORCID:0000000178096047)↗
DOE OSTI2025

Breakdown of the Static Dielectric Screening Approximation of Coulomb Interactions in Atomically Thin Semiconductors

Coulomb interactions in atomically thin materials are remarkably sensitive to variations in the dielectric screening of the environment, which can be used to control exotic quantum many-body phases and engineer exciton potential landscapes. For decades, static or frequency-independent approximations of the dielectric response, where increased dielectric screening is predicted to cause an energy redshift of the exciton resonance, have been sufficient. These approximations were first applied to quantum wells and were more recently extended with initial success to layered transition metal dichalcogenides (TMDs). Here, we use charge-tunable exciton resonances to investigate screening effects in TMD monolayers embedded in materials with low-frequency dielectric constants ranging from 4 to more than 1000, a range of 2 orders of magnitude larger than in previous studies. In contrast to the redshift predicted by static models, we observe a blueshift of the exciton resonance exceeding 30 meV in higher dielectric constant environments. We explain our observations by introducing a dynamical screening model based on a solution to the Bethe-Salpeter equation (BSE). When dynamical effects are strong, we find that the exciton binding energy remains mostly controlled by the low-frequency dielectric response, while the exciton self-energy is dominated by the high-frequency one. Our results supplant the understanding of screening in layered materials and their heterostructures, introduce a knob to tune selected many-body effects, and reshape the framework for detecting and controlling correlated quantum many-body states and designing optoelectronic and quantum devices.

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

Ab initio study of ${(\nu_\ell,\ell^-)}$ and ${(\overline{\nu}_\ell,\ell^+)}$ inclusive scattering in $^{12}\hbox{C}$: confronting the MiniBooNE and $\hbox{T2K CCQE}$ data

We carry out an ab initio calculation of the neutrino flux-folded inclusive cross sections, measured on $^{12}$C by the MiniBooNE and T2K collaborations in the charged-current quasielastic regime. The calculation is based on realistic two- and three-nucleon interactions, and on a realistic nuclear electroweak current with one-and two-nucleon terms that are constructed consistently with these interactions and reproduce low-energy electroweak transitions. Numerically exact quantum Monte Carlo methods are utilized to compute the nuclear weak response functions, by fully retaining many-body correlations in the initial and final states and interference effects between one- and two-body current contributions. We employ a nucleon axial form factor of the dipole form with $\Lambda_A = 1.0$ or $1.15$ GeV, the latter more in line with a very recent lattice QCD determination. The calculated cross sections are found to be in good agreement with the neutrino data of MiniBooNE and T2K, and antineutrino MiniBooNE data, yielding a consistent picture of nuclei and their electroweak properties across a wide regime of energy and momenta.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

The Solar Ready Vets Fellowship: Employer Information Session

The Solar Ready Vets Fellowship is part of the Solar Ready Vets Network, a workforce development initiative funded by the US Department of Energy. Through the Hiring Our Heroes Corporate Fellowship Program, mid-senior level active duty transitioning service members are placed with solar industry employers for 12 weeks of on-the-job training. Through this process, employers gain access to a natural recruitment pipeline of the best and brightest transitioning military talent, while gaining a deeper understanding of the veteran labor market. This program is offered to employers at no cost.

14 SOLAR ENERGY↗
DOE OSTI2022

Acetate formation on metals via CH 4 carboxylation by CO 2 : A DFT study

Here, density functional theory calculations have been performed to investigate CH 4 activation and coupling to CO 2 forming C 2 carboxylates such as acetate on the close-packed (111) or (0001) surfaces of ten mid-to-late transition and coinage metals (Co, Ni, Cu, Ru, Rh, Pd, Ag, Ir, Pt, and Au). Consistent with the literature, the activation energy (E a ) for the initial C-H bond scission in CH 4 is mild, being ca. 1 eV or less on all but the coinage metals, of which Ag exhibits the highest E a at 2.13 eV, followed by Au and Cu. E a for the CH 3 -CO 2 coupling step is 0.8 ~ 1.1 eV on Co, Ru, Rh, and Ag, 1.2 ~ 1.5 eV on Ni, Cu, Pd, and Ir, and 1.8 ~ 2.1 eV on Pt and Au. While the two E a are comparable for several metals in terms of DFT total energies, free energy analysis indicates CH 3 -CO 2 coupling to be much more rate-limiting than CH 4 activation. Overcoming it would require over 800 K even on the most active of the metals considered, Ru, which makes the formation of acetate not feasible on the monometallic metal surfaces. Instead, we propose that single atom alloys based on early transition metals doped into a host metal such as Ni(111) could be viable catalysts. The dopant sites serve to stabilize the transition state of C-C coupling while Ni sites continue to activate CH 4 , thereby significantly lowering the required temperature for acetate formation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1971

Research and investigation of gas dynamic lasers

Chemical mixing laser investigations were conducted (1) to investigate the properties of a bimolecular exchange laser system pumped by the H + Cl2 yields HCl(v) + Cl reaction, initiated by arc-dissociated H2, with lasing occurring between wavelengths of 3.4 and 4.0 microns, and (2) to establish the feasibility of an atom recombination-transfer laser employing recombination of arc-dissociated nitrogen with subsequent transfer of vibrational energy to CO2 for lasing at 10.6 microns. One-dimensional analytical results indicate higher results should be obtained with up to v = 3 to 2 transitions participating. Diagnostic and analytical results show that the reaction mechanism during mixing, a back reaction of HCl(v) with H atoms, reaction of Cl with H2(v), moderately fast V-V, V-T processes, and possible HCl(o) initial contaminant level may explain the low performance. N2-CO2 thermal mixing laser studies were extended to measure the efficiency of transfer of recombination energy in such a nonequilibrium N2 source to 10.6 microns optical energy. The low level of efficiency suggests that V-T decay processes may prevent vibrational energy freezing until much lower temperatures are achieved and that trapping of energy in long-lived electronic excitation of N2 may be a factor.

Boedeker, L. R.↗
DOE OSTI2022

Importance of interface open circuit potential on aqueous hydrogenolytic reduction of benzyl alcohol over Pd/C

Abstract The open circuit potential (OCP) established by the quasi-equilibrated electrode reaction of H 2 and H 3 O + (hydr.) , complicates catalytic reactions significantly. The hydrogenolysis rate of benzylic alcohol on Pd/C increases 2-3 orders of magnitude with the pH decreasing from 7 to 0.6. The reaction follows a pathway of protonated benzyl alcohol dehydration to a benzylic carbenium ion, followed by a hydride addition to form toluene. The dehydration of protonated benzyl alcohol is kinetic relevent, thus, being enhanced at lower pH. The OCP stabilizes all cationic species in the elementary steps. Particularly, the initial state (benzyl alcohol oxonium ion) is less stabilized than the dehydration transition state and the product (benzylic carbenium), thus, lowering the free energy barrier of the rate-determining step. In accordance, the rate increased with increasingly negative OCP. Beside OCP, an external negative electric potential in an electrocatlaytic system was also demonstrated to enhance the rate in the same way.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1975

Analysis of a semiclassical model for rotational transition probabilities

A semiclassical model proposed by Pearson and Hansen (1974) for computing collision-induced transition probabilities in diatomic molecules is tested by the direct-simulation Monte Carlo method. Specifically, this model is described by point centers of repulsion for collision dynamics, and the resulting classical trajectories are used in conjunction with the Schroedinger equation for a rigid-rotator harmonic oscillator to compute the rotational energy transition probabilities necessary to evaluate the rotation-translation exchange phenomena. It is assumed that a single, average energy spacing exists between the initial state and possible final states for a given collision.

Deiwert, G. S.↗
DOE OSTI2025

Dual‐Functional High‐Entropy Polymer Exhibiting Giant Cross‐Energy Couplings at Low Fields

A key component of cooling devices is the transfer of entropy from the cold load to heat sink. An electrocaloric (EC) polymer capable of generating both large electrocaloric effect (ECE) and substantial electroactuation can enable EC cooling devices to pump heat without external mechanisms, resulting in compact designs and enhanced efficiency. However, achieving both high ECE and significant electroactuation remains challenging. Herein, it is demonstrated that poly(vinylidene fluoride‐trifluoroethylene‐chlorofluoroethylene‐double bond) [P(VDF‐TrFE‐CFE‐DB)] tetrapolymers can simultaneously generate high electrocaloric effects and electroactuations under low fields. These P(VDF‐TrFE‐CFE‐DB) tetrapolymers are synthesized through the dehydrochlorination of P(VDF‐TrFE‐CFE) terpolymer. By facile tuning the composition of the initial terpolymer to avoid pure relaxor state, tetrapolymers with optimal DB compositions are achieved, near the critical endpoint of normal ferroelectric phase with diffused phase transition. The nearly vanishing energy barriers between the nonpolar to polar phases result in a strong electrocaloric response and significant electroactuation. Specifically, the P(VDF‐TrFE‐CFE‐DB) tetrapolymer exhibits an EC entropy change Δ S of 100 J kg −1 K −1 under 100 MV m −1 : comparable to state‐of‐the‐art (SOA) EC polymers, while delivering nearly twice the electroactuation of the SOA EC polymers. This work presents a general strategy for developing EC materials that combine large electrocaloric effect and electroactuation at low electric fields.

36 MATERIALS SCIENCE↗
NASA NTRS2018

Nosetip Bluntness Effects on Transition at Hypersonic Speeds: Experimental and Numerical Analysis Under NATO STO AVT-240

The existing database of transition measurements in hypersonic ground facilities has established that the onset of boundary layer transition over a circular cone at zero angle of attack shifts downstream as the nosetip bluntness is increased with respect to a sharp cone. However, this trend is reversed at sufficiently large values of the nosetip Reynolds number, so that the transition onset location eventually moves upstream with a further increase in nosetip bluntness. This transition reversal phenomenon, which cannot be explained on the basis of linear stability theory, was the focus of a collaborative investigation under the NATO STO group AVT-240 on Hypersonic Boundary-Layer Transition Prediction. The current paper provides an overview of that effort, which included wind tunnel measurements in three different facilities and theoretical analysis related to modal and nonmodal amplification of boundary layer disturbances. Because neither first and second-mode waves nor entropy-layer instabilities are found to be substantially amplified to initiate transition at large bluntness values, transient (i.e., nonmodal) disturbance growth has been investigated as the potential basis for a physics-based model for the transition reversal phenomenon. Results of the transient growth analysis indicate that disturbances that are initiated within the nosetip or in the vicinity of the juncture between the nosetip and the frustum can undergo relatively significant nonmodal amplification and that the maximum energy gain increases nonlinearly with the nose radius of the cone. This finding does not provide a definitive link between transient growth and the onset of transition, but it is qualitatively consistent with the experimental observations that frustum transition during the reversal regime was highly sensitive to wall roughness, and furthermore, was dominated by disturbances that originated near the nosetip.

Numerical analysis↗
NASA NTRS2015

Analytic Method to Estimate Particle Acceleration in Flux Ropes

The mechanism that accelerates particles to the energies required to produce the observed high-energy emission in solar flares is not well understood. Drake et al. (2006) proposed a kinetic mechanism for accelerating electrons in contracting magnetic islands formed by reconnection. In this model, particles that gyrate around magnetic field lines transit from island to island, increasing their energy by Fermi acceleration in those islands that are contracting. Based on these ideas, we present an analytic model to estimate the energy gain of particles orbiting around field lines inside a flux rope (2.5D magnetic island). We calculate the change in the velocity of the particles as the flux rope evolves in time. The method assumes a simple profile for the magnetic field of the evolving island; it can be applied to any case where flux ropes are formed. In our case, the flux-rope evolution is obtained from our recent high-resolution, compressible 2.5D MHD simulations of breakout eruptive flares. The simulations allow us to resolve in detail the generation and evolution of large-scale flux ropes as a result of sporadic and patchy reconnection in the flare current sheet. Our results show that the initial energy of particles can be increased by 2-5 times in a typical contracting island, before the island reconnects with the underlying arcade. Therefore, particles need to transit only from 3-7 islands to increase their energies by two orders of magnitude. These macroscopic regions, filled with a large number of particles, may explain the large observed rates of energetic electron production in flares. We conclude that this mechanism is a promising candidate for electron acceleration in flares, but further research is needed to extend our results to 3D flare conditions.

Energetic particle acceleration↗