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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 1,405 records · Page 78
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

The Importance of Surface Oxygen for Lithiation and Morphology Evolution during Calcination of High-Nickel NMC Cathodes

Nanoscale morphology has a direct impact on the performance of materials for electrochemical energy storage. Despite this importance, little is known about the evolution of primary particle morphology nor its effect on chemical pathways during synthesis. In this work, operando characterization is combined with atomic-scale and continuum simulations to clarify the relationship between morphology of cathode primary particles and their lithiation during calcination of LiNi 0.8 Mn 0.1 Co 0.1 O 2 (NMC-811). This combined approach reveals a key role for surface oxygen adsorption in facilitating the lithiation reaction by promoting metal diffusion and oxidation, and simultaneously providing surface sites for lithium insertion. Furthermore, oxygen surface termination is shown to increase the activation energy for sintering, leading to smaller primary particle sizes at intermediate temperatures. Smaller particles provide both shorter diffusion lengths for lithium incorporation and increased surface site density for lithium insertion. These insights provide a foundation for more tailored syntheses of cathode materials with optimized performance characteristics.

25 ENERGY STORAGE↗
DOE OSTI2020

An Atomic View of Cation Diffusion Pathways from Single‐Crystal Topochemical Transformations

Abstract The diffusion pathways of Li‐ions as they traverse cathode structures in the course of insertion reactions underpin many questions fundamental to the functionality of Li‐ion batteries. Much current knowledge derives from computational models or the imaging of lithiation behavior at larger length scales; however, it remains difficult to experimentally image Li‐ion diffusion at the atomistic level. Here, by using topochemical Li‐ion insertion and extraction to induce single‐crystal‐to‐single‐crystal transformations in a tunnel‐structured V 2 O 5 polymorph, coupled with operando powder X‐ray diffraction, we leverage single‐crystal X‐ray diffraction to identify the sequence of lattice interstitial sites preferred by Li‐ions to high depths of discharge, and use electron density maps to create a snapshot of ion diffusion in a metastable phase. Our methods enable the atomistic imaging of Li‐ions in this cathode material in kinetic states and provide an experimentally validated angstrom‐level 3D picture of atomic pathways thus far only conjectured through DFT calculations.

Handy, Joseph V.↗
DOE OSTI2019

Encapsulin carrier proteins for enhanced expression of antimicrobial peptides

Antimicrobial peptides (AMPs) are regarded as attractive alternatives to conventional antibiotics, but their production in microbes remains challenging due to their inherent bactericidal nature. To address these limitations, we have developed a novel AMP fusion protein system based on an encapsulin nanocompartment protein and have demonstrated its utility in enhancing expression of HBCM2, an AMP with activity against Gram–negative bacteria. Here, HBCM2 was fused to the N–terminus of several Encapsulin monomer (Enc) variants engineered with multiple TEV protease recognition site insertions to facilitate proteolytic release of the fused HBCM2. Fusion of HBCM2 to the Enc variants, but not other common carrier proteins, enabled robust overexpression in Escherichia coli C43(DE3) cells. Interestingly, variants with a TEV site insertion following residue K71 in Enc exhibited the highest overexpression and HBCM2 release efficiencies compared to other variants but were deficient in cage formation. HBCM2 was purified from the highest expressing variant following TEV protease digestion and was found to be highly active in inhibiting E. coli growth (MIC = 5 μg/ml). Our study demonstrates the potential use of the Enc system to enhance expression of AMPs for biomanufacturing and therapeutic applications.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Impact of moderate pump–Stokes chirp on femtosecond coherent anti-Stokes Raman scattering spectra

The effects of inducing moderate chirp in the pump and Stokes beams in chirped-probe-pulse femtosecond coherent anti-Stokes Raman scattering (CARS) spectroscopy are discussed. This is an important issue for measurements in high-pressure systems where the CARS beams must be transmitted through glass of significant thickness to reach the probe volume of interest. The effects were investigated both experimentally, by inserting disks of SF-11 glass into the pump and Stokes beam paths, and theoretically, by incorporating pulse chirp into our time-dependent density matrix (TDDM) simulations. Experimentally, we found that inducing moderate pump and Stokes chirp produced significant spectral narrowing of the nonresonant four-wave mixing contribution to the CARS signal, and this allowed us to control the resonant excitation bandwidth to eliminate interferences from neighboring species. The temperature measurement accuracy and precision were essentially unchanged with respect to the unchirped pump and Stokes case. The effect of moderate pump and Stokes chirp on the narrowing of the Raman excitation efficiency envelope was investigated by solving the full set of TDDM through direct numerical integration. The numerical efficiency of the solutions was enhanced dramatically by developing a parallel version of the TDDM code. The calculated Raman excitation efficiency profile was incorporated in our phenomenological spectral fitting codes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

A second‐generation virtual‐pinhole PET device for enhancing contrast recovery and improving lesion detectability of a whole‐body PET/CT scanner

Purpose We have developed a second‐generation virtual‐pinhole (VP) positron emission tomography (PET) device that can position a flat‐panel PET detector around a patient's body using a robotic arm to enhance the contrast recovery coefficient (CRC) and detectability of lesions in any region‐of‐interest using a whole‐body PET/computed tomography (CT) scanner. Methods We constructed a flat‐panel VP‐PET device using 32 high‐resolution detectors, each containing a 4 4 MPPC array and 16 16 LYSO crystals of 1.0 1.0 3.0 mm 3 each. The flat‐panel detectors can be positioned around a patient's body anywhere in the imaging field‐of‐view (FOV) of a Siemens Biograph 40 PET/CT scanner by a robotic arm. New hardware, firmware and software have been developed to support the additional detector signals without compromising a scanner's native functions. We stepped a 22 Na point source across the axial FOV of the scanner to measure the sensitivity profile of the VP‐PET device. We also recorded the coincidence events measured by the scanner detectors and by the VP‐PET detectors when imaging phantoms of different sizes. To assess the improvement in the CRC of small lesions, we imaged an elliptical torso phantom measuring 316 228 162 mm 3 that contains spherical tumors with diameters ranging from 3.3 to 11.4 mm with and without the VP‐PET device. Images were reconstructed using a list mode Maximum‐Likelihood Estimation‐Maximization algorithm implemented on multiple graphics processing units (GPUs) to support the unconventional geometries enabled by a VP‐PET system. The mean and standard deviation of the CRC were calculated for tumors of different sizes. Monte Carlo simulation was also conducted to image clusters of lesions in a torso phantom using a PET/CT scanner alone or the same scanner equipped with VP‐PET devices. Receiver operating characteristic (ROC) curves were analyzed for three system configurations to evaluate the improvement in lesion detectability by the VP‐PET device over the native PET/CT scanner. Results The repeatability in positioning the flat‐panel detectors using a robotic arm is better than 0.15 mm in all three directions. Experimental results show that the average CRC of 3.3, 4.3, and 6.0 mm diameter tumors was 0.82%, 2.90%, and 5.25%, respectively, when measured by the native scanner. The corresponding CRC was 2.73%, 6.21% and 10.13% when imaged by the VP‐PET insert device with the flat‐panel detector under the torso phantom. These values may be further improved to 4.31%, 9.65% and 18.01% by a future dual‐panel VP‐PET insert device if DOI detectors are employed to triple its detector efficiency. Monte Carlo simulation results show that the tumor detectability can be improved by a VP‐PET device that has a single flat‐panel detector. The improvement is greater if the VP‐PET device employs a dual‐panel design. Conclusions We have developed a prototype flat‐panel VP‐PET device and integrated it with a clinical PET/CT scanner. It significantly enhances the contrast of lesions, especially for those that are borderline detectable by the native scanner, within regions‐of‐interest specified by users. Simulation demonstrated the enhancement in lesion detectability with the VP‐PET device. This technology may become a cost‐effective solution for organ‐specific imaging tasks.

Jiang, Jianyong↗
DOE OSTI2021

On the Equilibrium Electrostatic Potential and Light-Induced Charge Redistribution in Halide Perovskite Structures

Lead halide perovskites are semiconductor materials which are employed as nonintentionally doped absorbers inserted between two selective carrier transport layers (SCTL), realizing a p-i-n or n-i-p heterojunction. In our study, we have developed and investigated a lateral device, based on methylammonium lead iodide (MAPbI3) in which the p-i-n heterojunction develops in the horizontal direction. Our research suggests that the effective doping level in the MAPbI3 film should be very low, below 1012 cm-3. Along the vertical direction, this doping level is not enough to screen the electric field of the buried heterojunction with the SCTL. The perovskite work function is therefore affected by the work function of the SCTL underneath. From drift-diffusion simulations, we show that intrinsic perovskite-SCTL structures develop mV range surface photovoltages (SPVs) under continuous illumination. However, perovskite-SCTL structures can develop SPVs of hundreds of mV, as confirmed by our measurements. We therefore analyzed the compatibility between low doping and low defect densities in the perovskite layer and such high SPV values using numerical modeling. It is shown that these high SPV values could originate from electronic processes due to large band offsets in the buried perovskite-SCTL heterojunctions, or at the SCTL-transparent conductive oxide (TCO) buried heterojunction. However, such electronic processes can hardly explain the long SPV persistence after switching off the illumination.

defects↗
DOE OSTI2024

Ionic Pairs-Engineered Fluorinated Covalent Organic Frameworks Toward Direct Air Capture of CO 2

The covalent organic frameworks (COFs) possessing high crystallinity and capability to capture low-concentration CO 2 (400 ppm) from air are still underdeveloped. The challenge lies in simultaneously incorporating high-density active sites for CO 2 insertion and maintaining the ordered structure. Herein, a structure engineering approach is developed to afford an ionic pair-functionalized crystalline and stable fluorinated COF (F-COF) skeleton. The ordered structure of the F-COF is well maintained after the integration of abundant basic fluorinated alcoholate anions, as revealed by synchrotron X-ray scattering experiments. The breakthrough test demonstrates its attractive performance in capturing (400 ppm) CO 2 from gas mixtures via O$-$C bond formation, as indicated by the in situ spectroscopy and operando nuclear magnetic resonance spectroscopy using 13 C-labeled CO 2 sources. Both theoretical and experimental thermodynamic studies reveal the reaction enthalpy of ≈-40 kJ mol -1 between CO 2 and the COF scaffolds. This implies weaker interaction strength compared with state-of-the-art amine-derived sorbents, thus allowing complete CO 2 release with less energy input. The structure evolution study from synchrotron X-ray scattering and small-angle neutron scattering confirms the well-maintained crystalline patterns after CO 2 insertion. In conclusion, the as-developed proof-of-concept approach provides guidance on anchoring binding sites for direct air capture (DAC) of CO 2 in crystalline scaffolds.

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

Automatic inspection of program state in an uncooperative environment

Abstract The program state is formed by the values that the program manipulates. These values are stored in the stack, in the heap, or in static memory. The ability to inspect the program state is useful as a debugging or as a verification aid. Yet, there exists no general technique to insert inspection points in type‐unsafe languages such as C or C++. The difficulty comes from the need to traverse the memory graph in a so‐called uncooperative environment. In this article, we propose an automatic technique to deal with this problem. We introduce a static code transformation approach that inserts in a program the instrumentation necessary to report its internal state. Our technique has been implemented in LLVM. It is possible to adjust the granularity of inspection points trading precision for performance. In this article, we demonstrate how to use inspection points to debug compiler optimizations; to augment benchmarks with verification code; and to visualize data structures.

Magalhães, José Wesley de Souza↗
DOE OSTI2018

Low-energy effective field theory below the electroweak scale: anomalous dimensions

We compute the one-loop anomalous dimensions of the low-energy effective Lagrangian below the electroweak scale, up to terms of dimension six. The theory has 70 dimension-five and 3631 dimension-six Hermitian operators that preserve baryon and lepton number, as well as additional operators that violate baryon number and lepton number. The renormalization group equations for the quark and lepton masses and the QCD and QED gauge couplings are modified by dimension-five and dimension-six operator contributions. We compute the renormalization group equations from one insertion of dimension-five and dimension-six operators, as well as two insertions of dimension-five operators, to all terms of dimension less than or equal to six. As a result, the use of the equations of motion to eliminate operators can be ambiguous, and we show how to resolve this ambiguity by a careful use of field redefinitions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2018

Coulomb branch operators and mirror symmetry in three dimensions

We develop new techniques for computing exact correlation functions of a class of local operators, including certain monopole operators, in three-dimensional N = 4 abelian gauge theories that have superconformal infrared limits. These operators are position-dependent linear combinations of Coulomb branch operators. They form a one-dimensional topological sector that encodes a deformation quantization of the Coulomb branch chiral ring, and their correlation functions completely fix the (n ≤ 3)-point functions of all half-BPS Coulomb branch operators. Using these results, we provide new derivations of the conformal dimension of half-BPS monopole operators as well as new and detailed tests of mirror symmetry. Our main approach involves supersymmetric localization on a hemisphere HS 3 with half-BPS boundary conditions, where operator insertions within the hemisphere are represented by certain shift operators acting on the HS 3 wavefunction. By gluing a pair of such wavefunctions, we obtain correlators on S 3 with an arbitrary number of operator insertions. Lastly, we show that our results can be recovered by dimensionally reducing the Schur index of 4D N=2 theories decorated by BPS ’t Hooft-Wilson loops.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2018

Exact correlators on the Wilson loop in $$ \mathcal{N}=4 $$ SYM: localization, defect CFT, and integrability

We compute a set of correlation functions of operator insertions on the 1/8 BPS Wilson loop in N=4 SYM by employing supersymmetric localization, OPE and the Gram-Schmidt orthogonalization. These correlators exhibit a simple determinant structure, are position-independent and form a topological subsector, but depend nontrivially on the ’t Hooft coupling and the rank of the gauge group. When applied to the 1/2 BPS circular (or straight) Wilson loop, our results provide an infinite family of exact defect CFT data, including the structure constants of protected defect primaries of arbitrary length inserted on the loop. At strong coupling, we show precise agreement with a direct calculation using perturbation theory around the AdS 2 string worldsheet. We also explain the connection of our results to the “generalized Bremsstrahlung functions” previously computed from integrability techniques, reproducing the known results in the planar limit as well as obtaining their finite N generalization. Furthermore, we show that the correlators at large N can be recast as simple integrals of products of polynomials (known as Q-functions) that appear in the Quantum Spectral Curve approach. This suggests an interesting interplay between localization, defect CFT and integrability.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Twistorial monopoles & chiral algebras

We initiate the study of how the insertion of magnetically charged states in 4d self-dual gauge theories impacts the 2d chiral algebras supported on the celestial sphere at asymptotic null infinity, from the point of view of the 4d/2d twistorial correspondence introduced by Costello and the second author. By reducing the 6d twistorial theory to a 3d holomorphic-topological theory with suitable boundary conditions, we can motivate certain non-perturbative enhancements of the celestial chiral algebra corresponding to extensions by modules arising from 3d boundary monopole operators. We also identify the insertion of 4d (non-abelian) monopoles with families of spectral flow automorphisms of the celestial chiral algebra.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Null states and time evolution in a toy model of black hole dynamics

Abstract Spacetime wormholes can provide non-perturbative contributions to the gravitational path integral that make the actual number of statese S in a gravitational system much smaller than the number of states$$ {e}^{S_{\textrm{p}}} $$ e S p predicted by perturbative semiclassical effective field theory. The effects on the physics of the system are naturally profound in contexts in which the perturbative description actively involvesN=O(e S ) of the possible$$ {e}^{S_{\textrm{p}}} $$ e S p perturbative states; e.g., in late stages of black hole evaporation. Such contexts are typically associated with the existence of non-trivial quantum extremal surfaces. However, by forcing a simple topological gravity model to evolve in time, we find that such effects can also have large impact forN≪e S (in which case no quantum extremal surfaces can arise). In particular, even for smallN, the insertion of generic operators into the path integral can cause the non-perturbative time evolution to differ dramatically from perturbative expectations. On the other hand, this discrepancy is small for the special case where the inserted operators are non-trivial only in a subspace of dimensionD≪e S . We thus study this latter case in detail. We also discuss potential implications for more realistic gravitational systems.

Physics↗
DOE OSTI2016

2D Kac-Moody symmetry of 4D Yang-Mills theory

Scattering amplitudes of any four-dimensional theory with nonabelian gauge group G may be recast as two-dimensional correlation functions on the asymptotic twosphere at null in nity. The soft gluon theorem is shown, for massless theories at the semiclassical level, to be the Ward identity of a holomorphic two-dimensional G-Kac-Moody symmetry acting on these correlation functions. Holomorphic Kac-Moody current insertions are positive helicity soft gluon insertions. Furthermore, the Kac-Moody transformations are a CPT invariant subgroup of gauge transformations which act nontrivially at null in nity and comprise the four-dimensional asymptotic symmetry group.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2019

Superluminal chaos after a quantum quench

Thermal states holographically dual to black holes in Einstein gravity display maximal Lyapunov growth as well as “butterfly effect cones”. We study these effects in highly non-equilibrium states, obtained from an initial thermal state by the sudden injection of energy. We do this by computing out-of-time-order correlators (OTOCs) in BTZ-Vaidya spacetimes, which describe transitions between black holes at different temperatures. If both pairs of boundary operators appearing in the OTOC are inserted before the energy injection, we recover standard results, with butterfly effect cones displaying a light-cone structure. But when one pair of operators is inserted before and the other pair after the energy injection, the Lyapunov growth saturates the chaos bounds set by the local temperatures and the butterfly effect cones can “open up”, becoming superluminal, albeit in a way that does not violate causality. In the limiting case, in which the initial state is the vacuum, Lyapunov growth only starts after the energy injection. Our computations of the OTOCs are phrased in terms of gravitationally interacting particles, where fields are treated in a geodesic approximation and the eikonal phase shift is expressed in terms of stress tensors and shock waves associated to geodesics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Decreasing transmembrane segment length greatly decreases perfringolysin O pore size

Perfringolysin O (PFO) is a transmembrane (TM) β-barrel protein that inserts into mammalian cell membranes. Once inserted into membranes, PFO assembles into pore-forming oligomers containing 30–50 PFO monomers. These form a pore of up to 300 Å, far exceeding the size of most other proteinaceous pores. In this study, we found that altering PFO TM segment length can alter the size of PFO pores. A PFO mutant with lengthened TM segments oligomerized to a similar extent as wild-type PFO, and exhibited pore-forming activity and a pore size very similar to wild-type PFO as measured by electron microscopy and a leakage assay. In contrast, PFO with shortened TM segments exhibited a large reduction in pore-forming activity and pore size. This suggests that the interaction between TM segments can greatly affect the size of pores formed by TM β-barrel proteins. PFO may be a promising candidate for engineering pore size for various applications.

59 BASIC BIOLOGICAL SCIENCES↗