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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 433 records · Page 24
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Failure Process During Fast Charging of Lithium Metal Batteries with Weakly Solvating Fluoroether Electrolytes

While improving the lithium metal (Li) Coulombic efficiency has been a focus for electrolyte design, the performance under high current densities is less studied yet highly relevant for practical applications. Here, we evaluate the charge-rate-dependent cycling stability using three types of weakly solvating fluoroether electrolytes. Although good cycle life was achieved in all three electrolytes under low current densities, they all exhibited a soft shorting behavior above various threshold current densities (between 2 and 5.2 mA cm –2 ). In this study, we attributed the current-dependent electrode morphology to both Li growth and residual solid electrolyte interface (rSEI) growth processes. In early cycles, Li morphology guided the formation of rSEI structures. In later cycles, the rSEI structure partially impacted Li growth. Under low current densities, the rSEI was inhomogeneous with large voids for subsequent bulky lithium growth. Under high current densities, the rSEI became more dense, which aggravated the high-surface/volume-ratio Li growth through and on the top of the rSEI. Among the three weakly solvating fluoroether electrolytes, the ones with lower ionic conductivity were observed to short within fewer cycles and at lower charge current densities. Our work suggests that fast ion transport in electrolytes may be a desirable feature for the stable operation at >1C charging in high-energy-density lithium metal batteries.

25 ENERGY STORAGE↗
DOE OSTI2017

B 12 (SCN) 12 – : An Ultrastable Weakly Coordinating Dianion

Stable dianions that are weakly coordinating with metal ions are not common. In this work, we show that the thiocyanate SCN– anion, known for its detoxification property of cyanide CN– and antidegradation property of perovskite solar-cell materials, can also be used to produce a new set of weakly coordinating B12(SCN)12– dianion complexes which are potential candidates for the anionic part inside the electrolytes of metal-ion, especially the magnesium-ion-based, batteries.

Fang, Hong↗
DOE OSTI2017

B(SCN) 4 – : A New Weakly Coordinating Anion in the Tetracyanoborate Family

Halogen-free electrolytes are important for the development of the next-generation rechargeable Li-ion batteries. Due to its ultrahigh oxidative stability and weak binding with Li + , the bison anion B(CN) 4 – has recently been found to be a potential candidate for such electrolytes. Unfortunately, Li-bison salt has very poor solubility in ionic liquids, leading to the possible formation of large aggregates, thus hindering its potential for commercial application. We report by replacing the cyanide with much less toxic thiocyanide, we propose a new weakly coordinating anion, B(SCN) 4 – , which does not suffer from this drawback. We show that this new member of the tetracyanoborate family is unlikely to form aggregated complexes with Li + and would be a good candidate to be used in electrolytes.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Intraband Cooling and Auger Recombination in Weakly to Strongly Quantum-Confined CsPbBr 3 Perovskite Nanocrystals

Semiconductor nanocrystals (NCs) with size-tuned energy gaps present unique and desirable properties for optoelectronic applications. Recent synthetic advancements offer routes to spheroidal CsPbBr 3 perovskite NCs in the strong quantum confinement regime with narrow size dispersion. Further, using tunable femtosecond laser pulses, we examine intraband carrier relaxation using transient absorption spectroscopy and show that, across the transition from weak to strong confinement, hot carrier lifetime increases compared to larger bulk-like particles. However, further increases of confinement subsequently lead to a reduction of the hot carrier lifetime and increase of the non-radiative Auger recombination rate. Finally, we show that hot carrier lifetimes increase as a function of excess energy above the band gap less sensitively under high confinement in comparison to the bulk. Understanding such unique trends is important for maximizing hot carrier lifetimes for use in next-generation hot carrier devices as well as evaluating the transition from weak to strong confinement.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Weakly Bound Free Radicals in Combustion: "Prompt" Dissociation of Formyl Radicals and Its Effect on Laminar Flame Speeds

Weakly bound free radicals have low-dissociation thresholds such that at high temperatures, timescales for dissociation and collisional relaxation become comparable, leading to significant dissociation during the vibrational-rotational relaxation process. Here we characterize this “prompt” dissociation of formyl (HCO), an important combustion radical, using direct dynamics calculations for OH + CH2O and H + CH2O (key HCO-forming reactions). For all other HCO-forming reactions, presumption of a thermal incipient HCO distribution was used to derive prompt dissociation fractions. Inclusion of these theoretically derived HCO prompt dissociation fractions into combustion kinetics models provides an additional source for H-atoms that feeds chain branching reactions. Simulations using these updated combustion models are therefore shown to enhance flame propagation in 1,3,5-trioxane and acetylene. The present results suggest that HCO prompt dissociation should be included when simulating flames of hydrocarbons and oxygenated molecules and that prompt dissociations of other weakly bound radicals may also impact combustion simulations

Dynamics↗
DOE OSTI2022

Complex pH-Dependent Interactions between Weak Polyelectrolyte Block Copolymer Micelles and Molecular Fluorophores

Amphiphilic block copolymers with weak polyelectrolyte blocks can assemble stimulus-responsive nanostructures and interfaces. Applications of these materials in drug delivery, biomimetics, and sensing largely rely on the well-understood swelling of polyelectrolyte chains upon deprotonation, often induced by changes in pH or ionic strength. This deprotonation can also tune interfacial interactions between the polyelectrolyte blocks and surrounding solution, an effect which is less studied than morphological swelling of polyelectrolytes but can be just as critical for intended function. Here, we investigate whether the pH-driven morphological response of polyelectrolyte-bearing nanostructures also affects the interactions of these nanostructures with molecules in solution, using micelles of a short-chain polybutadiene-block-poly(acrylic acid) (pBd–pAA) as a model system. Here we introduce a Förster resonance energy transfer (FRET) approach to probe interactions between micelles and fluorescent molecular solutes as a function of solution pH. As expected, the pAA corona of these pBd–pAA micelles increases in thickness monotonically as a function of pH. However, FRET efficiency, which provides a metric of the spatial proximity of fluorescently labeled micelles and freely diffusing fluorophores, exhibits complex nonmonotonic behavior as a function of pH, indicating that the average separation of micelles and acceptor fluorophores is not strictly correlated with micelle swelling. Dialysis experiments quantify the affinity of fluorophores for micelles as a function of pH, confirming that changes in FRET are driven almost entirely by the pH-dependent affinity of the pAA block for the investigated molecular fluorophores, not simply by a shape change of the pAA corona. This study provides key insights into the interfacial interactions between weak-polyelectrolyte-bearing nanostructures and molecular solutes, of importance for the development of their stimulus-responsive applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Chain Conformation and Dynamics in Spin-Assisted Weak Polyelectrolyte Multilayers

In this paper, we report on the effect of the deposition technique on film layering, stability, and chain mobility in weak polyelectrolyte layer-by-layer (LbL) films. Ellipsometry and neutron reflectometry (NR) showed that shear forces arising during spin-assisted assembly lead to smaller amounts of adsorbed polyelectrolytes within LbL films, result in a higher degree of internal film order, and dramatically improve stability of assemblies in salt solutions as compared to dip-assisted LbL assemblies. The underlying flattening of polyelectrolyte chains in spin-assisted LbL films was also revealed as an increase in ionization degree of the assembled weak polyelectrolytes. As demonstrated by fluorescence recovery after photobleaching (FRAP), strong binding between spin-deposited polyelectrolytes results in a significant slowdown of chain diffusion in salt solutions as compared to dip-deposited films. Moreover, salt-induced chain intermixing in the direction perpendicular to the substrate is largely inhibited in spin-deposited films, resulting in only subdiffusional (<2 Å) chain displacements even after 200 h exposure to 1 M NaCl solutions. Finally, this persistence of polyelectrolyte layering has important ramifications for multistage drug delivery and optical applications of LbL assemblies.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Unraveling the Luminescence Quenching Mechanism in Strong and Weak Quantum-Confined CsPbBr 3 Triggered by Triarylamine-Based Hole Transport Layers

Luminescence quenching by hole transport layers (HTLs) is one of the major issues in developing efficient perovskite light-emitting diodes (PeLEDs), particularly prominent in blue-emitting devices. While a variety of material systems have been used as interfacial layers, the origin of such quenching and the type of interactions between perovskites and HTLs are still ambiguous. Here, we present a systematic investigation of the luminescence quenching of CsPbBr 3 by a commonly employed hole transport polymer, Poly(9,9-dioctylfluorene-alt-N-(4-sec-butylphenyl)-diphenylamine) (TFB) in LEDs. Strong and weakly quantum-confined CsPbBr 3 (nanoplatelets (NPLs)/nanocrystals (NCs)) are rationally selected to study the quenching mechanism by considering the differences in their morphology, energy level alignments, and quantum confinement. The steady-state and time-resolved Stern-Volmer plots unravel the dominance of dynamic and static quenching at lower and higher concentrations of TFB, respectively, with maximum quenching efficiency of 98%. The quenching rate in NCs is faster than in NPLs owing to their longer PL lifetimes and weak quantum confinement. The ultrafast transient absorption results support these dynamics and rule out the involvement of Forster or Dexter energy transfer. Finally, the 1D 1 H and 2D NOESY NMR study confirms the exchange of native ligands at the NCs surface with TFB, leading to dark CsPbBr 3 -TFB ensemble formation accountable for luminescence quenching. This highlights the critical role of the triarylamine functional group on TFB (also the backbone of many HTLs) in the quenching process. These results shed light on the underlying reasons for the luminescence quenching in PeLEDs and will help to choose the interfacial layers rationally for developing efficient LEDs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Greenland subglacial drainage evolution regulated by weakly connected regions of the bed

Penetration of surface meltwater to the bed of the Greenland Ice Sheet each summer causes an initial increase in ice speed due to elevated basal water pressure, followed by slowdown in late summer that continues into fall and winter. While this seasonal pattern is commonly explained by an evolution of the subglacial drainage system from an inefficient distributed to efficient channelized configuration, mounting evidence indicates that subglacial channels are unable to explain important aspects of hydrodynamic coupling in late summer and fall. Here we use numerical models of subglacial drainage and ice flow to show that limited, gradual leakage of water and lowering of water pressure in weakly connected regions of the bed can explain the dominant features in late and post melt season ice dynamics. Finally, these results suggest that a third weakly connected drainage component should be included in the conceptual model of subglacial hydrology.

58 GEOSCIENCES↗
DOE OSTI2020

Sub-Hertz resonance by weak measurement

Weak measurement (WM) with state pre- and post-selection can amplify otherwise undetectable small signals and thus has potential in precision measurement applications. Although frequency measurements offer the hitherto highest precision due to the stable narrow atomic transitions, it remains a long-standing interest to develop new schemes to further escalate their performance. Here, we demonstrate a WM-enhanced correlation spectroscopy technique capable of narrowing the resonance linewidth down to 0.1 Hz in a room-temperature atomic vapour cell. The potential of this technique for precision measurement is demonstrated through weak magnetic-field sensing. By judiciously pre- and post-selecting frequency-modulated input and output optical states in a nearly orthogonal manner, a sensitivity of 7 fT Hz -1/2 at a low frequency near DC is achieved using only one laser beam with 15 µW of power. Additionally, our results extend the WM framework to a non-Hermitian Hamiltonian and shed new light on metrology and bio-magnetic field sensing.

Science & Technology - Other Topics↗
DOE OSTI2022

Robust but weak winter atmospheric circulation response to future Arctic sea ice loss

The possibility that Arctic sea ice loss weakens mid-latitude westerlies, promoting more severe cold winters, has sparked more than a decade of scientific debate, with apparent support from observations but inconclusive modelling evidence. Here we show that sixteen models contributing to the Polar Amplification Model Intercomparison Project simulate a weakening of mid-latitude westerlies in response to projected Arctic sea ice loss. We develop an emergent constraint based on eddy feedback, which is 1.2 to 3 times too weak in the models, suggesting that the real-world weakening lies towards the higher end of the model simulations. Still, the modelled response to Arctic sea ice loss is weak: the North Atlantic Oscillation response is similar in magnitude and offsets the projected response to increased greenhouse gases, but would only account for around 10% of variations in individual years. We further find that relationships between Arctic sea ice and atmospheric circulation have weakened recently in observations and are no longer inconsistent with those in models.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Universal scaling of weak localization in graphene due to bias-induced dispersion decoherence

The differential conductance of graphene is shown to exhibit a zero-bias anomaly at low temperatures, arising from a suppression of the quantum corrections due to weak localization and electron interactions. A simple rescaling of these data, free of any adjustable parameters, shows that this anomaly exhibits a universal, temperature- (T) independent form. According to this, the differential conductance is approximately constant at small voltages (V < kBT/e), while at larger voltages it increases logarithmically with the applied bias. For theoretical insight into the origins of this behaviour, which is inconsistent with electron heating, we formulate a model for weak-localization in the presence of nonequilibrium transport. According to this model, the applied voltage causes unavoidable dispersion decoherence, which arises as diffusing electron partial waves, with a spread of energies defined by the value of the applied voltage, gradually decohere with one another as they diffuse through the system. The decoherence yields a universal scaling of the conductance as a function of eV/kBT, with a logarithmic variation for eV/kBT > 1, variations in accordance with the results of experiment. Our theoretical description of nonequilibrium transport in the presence of this source of decoherence exhibits strong similarities with the results of experiment, including the aforementioned rescaling of the conductance and its logarithmic variation as a function of the applied voltage.

42 ENGINEERING↗
DOE OSTI2024

Weak baselines and reporting biases lead to overoptimism in machine learning for fluid-related partial differential equations

One of the most promising applications of machine learning in computational physics is to accelerate the solution of partial differential equations (PDEs). The key objective of machine-learning-based PDE solvers is to output a sufficiently accurate solution faster than standard numerical methods, which are used as a baseline comparison. Here, we first perform a systematic review of the ML-for-PDE-solving literature. Out of all of the articles that report using ML to solve a fluid-related PDE and claim to outperform a standard numerical method, we determine that 79% (60/76) make a comparison with a weak baseline. Second, we find evidence that reporting biases are widespread, especially outcome reporting and publication biases. We conclude that ML-for-PDE-solving research is overoptimistic: weak baselines lead to overly positive results, while reporting biases lead to under-reporting of negative results. To a large extent, these issues seem to be caused by factors similar to those of past reproducibility crises: researcher degrees of freedom and a bias towards positive results. We call for bottom-up cultural changes to minimize biased reporting as well as top-down structural reforms to reduce perverse incentives for doing so.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Tailoring the cavities of hydrogen-bonded amphidynamic crystals using weak contacts: towards faster molecular machines

This work describes the use of C–H∙∙∙F–C contacts in the solid-state from the stator towards the rotator to fine-tune their internal motion, by constructing a set of interactions that generate close-fitting cavities in three supramolecular rotors 1–3I. The crystal structures of these rotors, determined by synchrotron radiation experiments at different temperatures, show the presence of such C–H∙∙∙F–C contacts between extended carbazole stators featuring fluorinated phenyl rings and the 1,4-diazabicyclo[2.2.2]octane (DABCO) rotator. According to the 2 H NMR results, using deuterated samples, and periodic density functional theory computations, the rotators experience fast angular displacements (preferentially 120° jumps) due to their low rotational activation energies (E a = 0.8–2.0 kcal mol -1 ). The higher rotational barrier for 1 (2.0 kcal mol -1 ) is associated with a larger number of weak C–H∙∙∙F–C contacts generated by the stators. This strategy offers the possibility to explore the correlation among weak intermolecular forces, cavity shape, and internal dynamics, which has strong implications in the design of future fine-tuned amphidynamic crystals.

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

All-atom molecular dynamics simulations of weak polyionic brushes: influence of charge density on the properties of polyelectrolyte chains, brush-supported counterions, and water molecules

All atom molecular dynamics (MD) simulations of planar Na+-counterion-neutralized polyacrylic acid (PAA) brushes are performed for varying degrees of ionization (and thereby varying charge density) and varying grafting density. Variation in the PE charge density (or degree of ionization) and grafting density leads to massive changes of the properties of the PE molecules (quantified by the changes in the height and the mobility of the PE brushes) as well as the local arrangement and distribution of the brush-supported counterions and water molecules within the brushes. The effect on the counterions is manifested by the corresponding variation of the counterion mobility, counterion concentration, extent of counterion binding to the charged site of the PE brushes, water-in-salt-like structure formation, and counterion-water–oxygen radial distribution function within the PE brushes. On the other hand, the effect on water molecules is manifested by the corresponding variation of water–oxygen–water–oxygen RDF, local water density, water–water and water–PE functional group hydrogen bond networks, static dielectric constant of water molecules, orientational tetrahedral order parameter, and water mobility. Enforcing such varying degree of ionization of weak polyelectrolytes is possible by changing the pH of the surrounding medium. Thus, our results provide insights into the changes in microstructure (at the atomistic level) of weak polyionic brushes at varying pH. Finally, we anticipate that this knowledge will prove to be vital for the efficient design of several nano-scale systems employing PE brushes such as nanomechanical gates, current rectifiers, etc.

42 ENGINEERING↗
DOE OSTI2019

Domain decomposition and multiscale mortar mixed finite element methods for linear elasticity with weak stress symmetry

Two non-overlapping domain decomposition methods are presented for the mixed finite element formulation of linear elasticity with weakly enforced stress symmetry. The methods utilize either displacement or normal stress Lagrange multiplier to impose interface continuity of normal stress or displacement, respectively. By eliminating the interior subdomain variables, the global problem is reduced to an interface problem, which is then solved by an iterative procedure. The condition number of the resulting algebraic interface problem is analyzed for both methods. A multiscale mortar mixed finite element method for the problem of interest on non-matching multiblock grids is also studied. It uses a coarse scale mortar finite element space on the non-matching interfaces to approximate the trace of the displacement and impose weakly the continuity of normal stress. A priori error analysis is performed. It is shown that, with appropriate choice of the mortar space, optimal convergence on the fine scale is obtained for the stress, displacement, and rotation, as well as some superconvergence for the displacement. Computational results are presented in confirmation of the theory of all proposed methods.

Mathematics↗
DOE OSTI2014

Sensitivity studies for the weak r process: neutron capture rates

Rapid neutron capture nucleosynthesis involves thousands of nuclear species far from stability, whose nuclear properties need to be understood in order to accurately predict nucleosynthetic outcomes. Recently sensitivity studies have provided a deeper understanding of how the r process proceeds and have identified pieces of nuclear data of interest for further experimental or theoretical study. A key result of these studies has been to point out the importance of individual neutron capture rates in setting the final r-process abundance pattern for a ‘main’ (A ∼ 130 peak and above) r process. Here we examine neutron capture in the context of a ‘weak’ r process that forms primarily the A ∼ 80 r-process abundance peak. We identify the astrophysical conditions required to produce this peak region through weak r-processing and point out the neutron capture rates that most strongly influence the final abundance pattern.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2014

In-situ weak-beam and polarization control of multidimensional laser sidebands for ultrafast optical switching

All-optical switching has myriad applications in optoelectronics, optical communications, and quantum information technology. To achieve ultrafast optical switching in a compact yet versatile setup, we demonstrate distinct sets of two-dimensional (2D) broadband up-converted multicolor arrays (BUMAs) in a thin type-I β-barium-borate crystal with two noncollinear near-IR femtosecond pulses at various phase-matching conditions. The unique interaction mechanism is revealed as quadratic spatial solitons (QSSs)-coupled cascaded four-wave mixing (CFWM), corroborated by numerical calculations of the governing phase-matching conditions. Broad and continuous spectral-spatial tunability of the 2D BUMAs are achieved by varying the time delay between the two incident pulses that undergo CFWM interaction, rooted in the chirped nature of the weak white light and the QSSs generation of the intense fundamental beam. The control of 2D BUMAs is accomplished via seeding a weak second-harmonic pulse in situ to suppress the 2D arrays with polarization dependence on the femtosecond timescale that matches the control pulse duration of ∼35 fs. A potential application is proposed on femtosecond all-optical switching in an integrated wavelength-time division multiplexing device.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗