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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 1,441 records · Page 80
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Structural basis of RNA conformational switching in the transcriptional regulator 7SK RNP

7SK non-coding RNA (7SK) negatively regulates RNA polymerase II (RNA Pol II) elongation by inhibiting positive transcription elongation factor b (P-TEFb), and its ribonucleoprotein complex (RNP) is hijacked by HIV-1 for viral transcription and replication. Methylphosphate capping enzyme (MePCE) and La-related protein 7 (Larp7) constitutively associate with 7SK to form a core RNP, while P-TEFb and other proteins dynamically assemble to form different complexes. Here, we present the cryo-EM structures of 7SK core RNP formed with two 7SK conformations, circular and linear, and uncover a common RNA-dependent MePCE-Larp7 complex. Further, together with NMR, biochemical, and cellular data, these structures reveal the mechanism of MePCE catalytic inactivation in the core RNP, unexpected interactions between Larp7 and RNA that facilitate a role as an RNP chaperone, and that MePCE-7SK-Larp7 core RNP serves as a scaffold for switching between different 7SK conformations essential for RNP assembly and regulation of P-TEFb sequestration and release.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2018

Four-harmonic buncher for radioactive and stable beams switching at the ATLAS facility [Four-harmonic buncher for radioactive and stable beams combination at the ATLAS facility]

Here, the Argonne Tandem Linac Accelerator System (ATLAS) is planning an upgrade to a multi-user facility to simultaneously accelerate both stable beams from an ECR ion source and radioactive beams from an Electron Beam Ion Source charge breeder. The ATLAS Multi-User Upgrade will need to provide high transmission of ion beams with a mass-to-charge ratio up to 7 as it enables more options to alternate radioactive and stable beams. Currently, the bunching is provided with a lumped circuit multi-harmonic buncher, which cannot effectively operate at the required amplitude of the saw-tooth voltage for ions with mass-to-charge ratio of 7 due to thermal issues. RadiaBeam Systems in collaboration with Argonne National Laboratory has designed a four-harmonic coaxial resonator buncher with the ATLAS fundamental frequency of 12.125 MHz, and a compact, less than 2-m-long, footprint, capable of providing the required voltage of 6.2 kV. This device allows fast and reliable pre-bunching of DC ion beams with the capability of fast switching of heavy-ion radioactive and stable beams for delivery to multiple users. In this paper, we will discuss the RF and engineering design considerations of this buncher.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2023

Switching limits of top-gated carbon nanotube field-effect transistors

The performance limits of carbon nanotube field-effect transistors (CNFETs) based on a recently reported process are studied by computational techniques at temperatures between 300 K and 4 K. Here, the impact of band-to-band tunneling (BTBT) and source-to-drain tunneling (SDT) is examined for devices with varying gate length through the use of simulations based on the non-equilibrium Green’s function (NEGF) formalism, and calibrated to measurements. Additionally, the case of junctionless chemical doping profiles is analyzed in contrast to electrostatic doping recently reported for test structures. The switching limits of CNFETs are further explored for devices based on carbon nanotubes (CNTs) with more favorable electronic structures.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2016

An Engineered Switch in T Cell Receptor Specificity Leads to an Unusual but Functional Binding Geometry

Utilizing a diverse binding site, T cell receptors (TCRs) specifically recognize a composite ligand comprised of a foreign peptide and a major histocompatibility complex protein (MHC). To help understand the determinants of TCR specificity, we studied a parental and engineered receptor whose peptide specificity had been switched via molecular evolution. Altered specificity was associated with a significant change in TCR-binding geometry, but this did not impact the ability of the TCR to signal in an antigen-specific manner. The determinants of binding and specificity were distributed among contact and non-contact residues in germline and hypervariable loops, and included disruption of key TCR-MHC interactions that bias αβ TCRs toward particular binding modes. Sequence-fitness landscapes identified additional mutations that further enhanced specificity. Furthermore, our results demonstrate that TCR specificity arises from the distributed action of numerous sites throughout the interface, with significant implications for engineering therapeutic TCRs with novel and functional recognition properties.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2016

The Gearbox of the Bacterial Flagellar Motor Switch

Switching of flagellar motor rotation sense dictates bacterial chemotaxis. Multi-subunit FliM-FliG rotor rings couple signal protein binding in FliM with reversal of a distant FliG C-terminal (FliGC) helix involved in stator contacts. Subunit dynamics were examined in conformer ensembles generated by molecular simulations from the X-ray structures. Principal component analysis extracted collective motions. Interfacial loop immobilization by complex formation coupled elastic fluctuations of the FliM middle (FliMM) and FliG middle (FliGM) domains. Coevolved mutations captured interfacial dynamics as well as contacts. FliGM rotation was amplified via two central hinges to the FliGC helix. Intrinsic flexibility, reported by the FliGMC ensembles, reconciled conformers with opposite FliGC helix orientations. FliG domain stacking deformed the inter-domain linker and reduced flexibility; but conformational changes were not triggered by engineered linker deletions that cause a rotation-locked phenotype. These facts suggest that binary rotation states arise from conformational selection by stacking interactions.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Spin-Correlated Radical Pairs as Magnetic Switches for Controlling Emissive Triplet States via Triplet–Triplet Energy Transfer

Magnetic fields offer a powerful means to control molecular emission, enabling quantum sensing and spin-level control of chemical reactions. Here, we demonstrate a strategy to magnetically control red to near-infrared phosphorescence via triplet–triplet energy transfer (TTET) from donor–chiral bridge–acceptor (D−χ–A) molecules that generate spin-correlated radical pairs (SCRPs) upon photoexcitation. These SCRPs yield non-emissive triplet excited states whose formation is sensitive to magnetic fields. Here, by transferring this energy to emissive Pt- and Pd-based π-extended porphyrins, we enable magnetic control over phosphorescence that would otherwise be unresponsive to weak magnetic fields (<1 T). This approach establishes a platform for quantifying magnetic field effects on silent triplet states while extending magnetically responsive emission into the near-infrared. Coupling SCRP-based molecular magnetic switches to long-wavelength emissive acceptors offers a new way for probing and modulating spin-dependent processes and triplet-state populations in molecular systems.

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

Design of a One-Dimensional Stacked Spin Peierls System with Room-Temperature Switching from Quantum Mechanical Predictions

Planar bis-1,2-dithiolene complex anions of a transition metal (denoted as [M(dithiolato) 2 ]- and M = Ni, Pd, or Pt ion) favor forming columnar stacks of anions in the crystal that feature S = 1/2 spin-chains, and such a spin-chain compound often undergoes a spin-Peierls-type transition, making this a promising material for conducting and magnetic switching. However, current examples show the transition temperatures are far too low for most applications. Furthermore, we use quantum mechanics to predict that changing the cation arrangement from the boat-type to the chair-type packing configuration in a spin-Peierls-type [Ni(dithiolato) 2 ]- complex will substantially stabilize the antiferromagnetic coupling, dramatically increasing the transition temperature. We estimate that the [Ni(mnt)2]-based complexes (mnt = maleonitriledithiolate) with chair-type packing of cations will lead to critical temperatures of ~170, ~252, and ~310 K for S-, Se-, and Te-based mnt, respectively. We also suggest how to stabilize the chair-type configurations of these systems.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Ferroelectric Switching of Pure Spin Polarization in Two-Dimensional Electron Gas

Two-dimensional electron gas (2DEG) created at compound interfaces can exhibit a broad range of exotic physical phenomena, including quantum Hall phase, emergent ferromagnetism, and superconductivity. Although electron spin plays key roles in these phenomena, the fundamental understanding and application prospects of such emergent interfacial states have been largely impeded by the lack of purely spin-polarized 2DEG. In this paper, by first-principles calculations of the multiferroic superlattice GeTe/MnTe, we find the ferroelectric polarization of GeTe is concurrent with the half-metallic 2DEG at interfaces. Remarkably, the pure spin polarization of the 2DEG can be created and annihilated by polarizing and depolarizing the ferroelectrics and can be switched (between pure spin-up and pure spin-down) by flipping the ferroelectric polarization. Given the electric-field amplification effect of ferroelectric electronics, we envision multiferroic superlattices could open up new opportunities for low-power, high-efficiency spintronic devices such as spin field-effect transistors.

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

Turning the halide switch in the synthesis of Au–Pd alloy and core–shell nanoicosahedra with terraced shells: Performance in electrochemical and plasmon-enhanced catalysis

Au Pd nanocrystals are an intriguing system to study the integrated functions of localized surface plasmon resonance (LSPR) and heterogeneous catalysis. Gold is both durable and can harness incident light energy to enhance the catalytic activity of another metal, such as Pd, via the SPR effect in bimetallic nanocrystals. Despite the superior catalytic performance of icosahedral (IH) nanocrystals compared to alternate morphologies, the controlled synthesis of alloy and core shell IH is still greatly challenged by the disparate reduction rates of metal precursors and lack of continuous epigrowth on multiply twinned boundaries of such surfaces. Herein, we demonstrate a one-step strategy for the controlled growth of monodisperse Au Pd alloy and core shell IH with terraced shells by turning an ionic switch between [Br ]/[Cl – ] in the coreduction process. The core shell IH nanocrystals contain AuPd alloy cores and ultrathin Pd shells (<2 nm). They not only display more than double the activity of the commercial Pd catalysts in ethanol electrooxidation attributed to monatomic step terraces but also show SPR-enhanced conversion of 4-nitrophenol. Furthermore, this strategy holds promise toward the development of alternate bimetallic IH nanocrystals for electrochemical and plasmon-enhanced catalysis.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Toward Polarization-Switched Molecular Pumps

Pumping of fluids is universally performed by using mechanical or thermal compressors. We demonstrate for the first time a new solid-state molecular pumping mechanism induced by switching the adsorption affinity for a gas through polarization of a chromophore under an applied electric field. Mass spectrometry was used to trace refrigerant gas (difluoromethane) uptake on a chromophore-coated capacitor under applied voltage and subsequent desorption when the voltage and electrode polarization was removed showing an exchange capacity of 0.11 mol of refrigerant per liter of chromophore. Calorimetry confirmed a reversible enthalpy change of 9 Kcal/mol in the polarization-induced sorption-desorption process. Here, the present work establishes the principle and feasibility of non-mechanical molecular pumping, which can be exploited for refrigeration, catalysis, gas separation, among many other potential applications.

42 ENGINEERING↗
DOE OSTI2020

Resistive Switching Memory Performance of Two-Dimensional Polyimide Covalent Organic Framework Films

Two-dimensional polyimide covalent organic framework (2D PI-NT COF) films were constructed on indium tin oxide-coated glass substrates to fabricate two-terminal sandwiched resistive memory devices. The 2D PI-NT COF films condensated from the reaction between 4,4',4"-triaminotriphenylamine and naphthalene-1,4,5,8-tetracarboxylic dianhydride under solvothermal conditions demonstrated high crystallinity, good orientation preference, tunable thickness, and low surface roughness. The well-aligned electron-donor (triphenylamine unit) and -acceptor (naphthalene diimide unit) arrays rendered the 2D PI-NT COF films a promising candidate for electronic applications. The memory devices based on 2D PI-NT COF films exhibited a typical write-once-read-many-time resistive switching behavior under an operating voltage of +2.30 V on the positive scan and -2.64 V on the negative scan. A high ON/OFF current ratio (>10 6 for the positive scan and 10 4 -10 6 for the negative scan) and long-term retention time indicated the high fidelity, low error, and high stability of the resistive memory devices. The memory behavior was attributed to an electric field-induced intramolecular charge transfer in an ordered donor-acceptor system, which provided the effective charge-transfer channels for injected charge carriers. Furthermore, this work represents the first example that explores the resistive memory properties of 2D PI-COF films, shedding light on the potential application of 2D COFs as information storage media.

2D covalent organic framework film↗
DOE OSTI2019

Charge Transition of Oxygen Vacancies during Resistive Switching in Oxide-Based RRAM

Resistive random-access memory (RRAM) devices have attracted broad interest as promising building blocks for high-density nonvolatile memory and neuromorphic computing applications. Atomic level thermodynamic and kinetic descriptions of resistive switching (RS) processes are essential for continued device design and optimization but are relatively lacking for oxide-based RRAMs. It is generally accepted that RS occurs due to the redistribution of charged oxygen vacancies driven by an external electric field. However, this assumption contradicts the experimentally observed stable filaments, where the high vacancy concentration should lead to a strong Coulomb repulsion and filament instability. In this work, through predictive atomistic calculations in combination with experimental measurements, we attempt to understand the interactions between oxygen vacancies and the microscopic processes that are required for stable RS in a Ta 2 O 5 -based RRAM. We propose a model based on a series of charge transition processes that explains the drift and aggregation of vacancies during RS. The model was validated by experimental measurements where illuminated devices exhibit accelerated RS behaviors during SET and RESET. The activation energies of ion migration and charge transition were further experimentally determined through a transient current measurement, consistent with the modeling results. Finally, our results help provide comprehensive understanding on the internal dynamics of RS and will benefit device optimization and applications.

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

Surface-Synthesized Graphene Nanoribbons for Room Temperature Switching Devices: Substrate Transfer and ex Situ Characterization

Recent progress in the on-surface synthesis of graphene nanoribbons (GNRs) has given access to atomically precise narrow GNRs with tunable electronic band gaps which makes them excellent candidates for room temperature switching devices such as field-effect transistors (FET). However, in spite of their exceptional properties, significant challenges remain for GNR processing and characterization. This contribution addresses some of the most important challenges, including GNR fabrication scalability, substrate transfer, long-term stability under ambient conditions, and ex situ characterization. We focus on 7- and 9-atom-wide armchair graphene nanoribbons (i.e., 7-AGNR and 9-AGNR) grown on 200 nm Au(111)/mica substrates using a high throughput system. Transfer of both 7- and 9-AGNRs from their Au growth substrate onto various target substrates for additional characterization is accomplished utilizing a polymer-free method that avoids residual contamination. This results in a homogeneous GNR film morphology with very few tears and wrinkles, as examined by atomic force microscopy. Raman spectroscopy indicates no significant degradation of GNR quality upon substrate transfer and reveals that GNRs have remarkable stability under ambient conditions over a 24 month period. The transferred GNRs are analyzed using multiwavelength Raman spectroscopy, which provides detailed insight into the wavelength dependence of the width-specific vibrational modes. Finally, we characterize the optical properties of 7- and 9-AGNRs via ultraviolet–visible (UV–vis) spectroscopy.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Molecular-scale Insights into Cooperativity Switching of x TAB Adsorption on Gold Nanoparticles

Quantifying adsorption behaviors is crucial for various applications such as catalysis, separation, and sensing, yet it is generally challenging to access in solution. Here, we report a combined experimental and computational study of the adsorption behaviors of alkyl-trimethylammonium bromides (xTAB), a class of ligands important for colloidal nanoparticle stabilization and shape control, with various alkyl chain lengths x on Au nanoparticles. We use density functional theory (DFT) to calculate xTAB binding energies on Au{111} and Au{110} surfaces with standing-up and lying-down configurations, which provides insights into the adsorption affinity and cooperativity differences of xTAB on these two facets. We demonstrate the key role of van der Waals interactions in determining the xTAB adsorption behavior. These computational results predict and explain the experimental discovery of xTAB’s adsorption behavior switch from stronger affinity, negative cooperativity to weaker affinity, positive cooperativity when the concentration of xTAB increases in solution. We also show that in the standing-up configuration, bilayer adsorption may occur on both facets, which can lead to different differential binding energies and consequently adsorption crossover between the two facets when the ligand concentration increases. Our combined experimental and computational approaches demonstrate a paradigm for gaining molecular-scale insights into adsorbate–surface interactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Photoreversible Color-Switching Cu-Doped TiO2 Nanoparticles for High-Contrast Rewritable Printing

Light-printable rewritable paper that can be used multiple times has attracted extensive attention because of its potential benefits in reducing environmental pollution and energy consumption. Developing rewritable paper with high black-to-colorless contrast, lasting legibility, and a fast response is fascinating but challenging. Here, we integrate the redox chemistry of Cu2+ ions into photoreductive TiO2 nanoparticles to produce Cu-doped TiO2 nanoparticles capable of highly photoreversible switching between colorless and black with excellent contrast and color stability. Incorporating such nanoparticles into hydroxyethyl cellulose produces a rewritable paper with the same appearance as that of conventional paper. More importantly, it demonstrates great features promising for practical applications, including high black-to-colorless contrast, fast light-printing (<20 s), long legible time (>3 days), high reversibility (>50 cycles), high resolution (90 μm), and large scale (A4 size) applicability.

Wang, Wenshou↗
DOE OSTI2020

Electrochemical Switching of a Fluorescent Molecular Rotor Embedded within a Bistable Rotaxane

We report how the nanoconfined environment, introduced by the mechanical bonds within an electrochemically switchable bistable [2]rotaxane, controls the rotation of a fluorescent molecular rotor, namely, an 8-phenyl-substituted boron dipyrromethene (BODIPY). The electrochemical switching of the bistable [2]rotaxane induces changes in the ground-state coconformation and in the corresponding excited-state properties of the BODIPY rotor. In the starting redox state, when no external potential is applied, the cyclobis(paraquat-p-phenylene) (CBPQT4+) ring component encircles the tetrathiafulvalene (TTF) unit on the dumbbell component, leaving the BODIPY rotor unhindered and exhibiting low fluorescence. Upon oxidation of the TTF unit to a TTF2+ dication, the CBPQT4+ ring is forced toward the molecular rotor, leading to an increased energy barrier for the excited state to rotate the rotor into the state with a high nonradiative rate constant, resulting in an overall 3.4-fold fluorescence enhancement. On the other hand, when the solvent polarity is high enough to stabilize the excited charge-transfer state between the BODIPY rotor and the CBPQT4+ ring, movement of the ring toward the BODIPY rotor produces an unexpectedly strong fluorescence signal decrease as the result of photoinduced electron transfer from the BODIPY rotor to the CBPQT4+ ring. The nanoconfinement effect introduced by mechanical bonding can effectively lead to modulation of the physicochemical properties as observed in this bistable [2]rotaxane. On account of the straightforward synthetic strategy and the facile modulation of switchable electrochromic behavior, our approach could pave the way for the development of new stimuli-responsive materials based on mechanically interlocked molecules for future electro-optical applications, such as sensors, molecular memories, and molecular logic gates.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Switching of Protonation Sites in Hydrated Nicotine via a Grotthuss Mechanism

The switching of the protonation sites in hydrated nicotine, probed by experimental infrared (IR) spectroscopy and theoretical ab initio calculations, is facilitated via a Grotthuss instead of a bimolecular proton transfer (vehicle) mechanism at the experimental temperature (T = 130 K) as unambiguously confirmed by experiments with deuterated water. In contrast, the bimolecular vehicle mechanism is preferred at higher temperatures (T = 300 K) as determined by theory. Further, the Grotthuss mechanism for the concerted proton transfer results in the production of nicotine’s bioactive and addictive pyrrolidine-protonated (Pyrro-H + ) protomer with just 5 water molecules. Theoretical analysis suggests that the concerted proton transfer occurs via hydrogen-bonded bridges consisting of a 3 water molecule “core” that connects the pyridine protonated (Pyri-H + ) with the pyrrolidine-protonated (Pyrro-H + ) protomers. Additional water molecules attached as acceptors to the hydrogen-bonded “core” bridge result in lowering the reaction barrier of the concerted proton transfer down to less than 6 kcal/mol, which is consistent with the experimental observations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Optimized Substrate Positioning Enables Switches in the C–H Cleavage Site and Reaction Outcome in the Hydroxylation–Epoxidation Sequence Catalyzed by Hyoscyamine 6β-Hydroxylase

Hyoscyamine 6β-hydroxylase (H6H) is an Fe(II)- and 2-oxoglutarate-dependent (Fe/2OG) oxygenase that catalyzes the last two steps in the biosynthesis of scopolamine, a prolifically administered anti-nausea drug. After its namesake first reaction, H6H couples the newly installed C6-bonded oxygen to C7 to form the epoxide of scopolamine. Oxoiron(IV) (ferryl) intermediates initiate both reactions by cleaving C–H bonds, but it remains unclear how the enzyme switches target site and promotes (C6)O–C7 coupling in preference to C7 hydroxylation in the second step. In one possible epoxidation mechanism, the C6 oxygen would – analogously to mechanisms proposed for the Fe/2OG halogenases and, in the preceding paper, N-acetylnorloline synthase (LolO) – coordinate as alkoxide to the C7–H-cleaving ferryl intermediate to enable alkoxyl coupling to the ensuing C7 radical. Here we provide structural and kinetic evidence that H6H instead exploits the distinct spatial dependencies of competitive C–H-cleavage (C6 vs C7) and C–O-coupling (oxygen rebound vs cyclization) steps to promote the two-step sequence without substrate coordination or repositioning for the epoxidation step. Structural comparisons of ferryl-mimicking vanadyl complexes of wild-type H6H and a variant that preferentially hydroxylates C7 of 6-hydroxyhyoscyamine suggest that only a modest (~ 10°) shift in the Fe–O–H(C7) approach angle is sufficient to change the outcome. Finally, the observation that, in wild-type H6H, 2 H 2 O solvent also increases the C7-hydroxylation:epoxidation ratio by ~ 8-fold implies that the latter outcome requires cleavage of the alcohol O-H bond, which, unlike in the LolO oxacyclization, is not accomplished in advance of C–H cleavage.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗