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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 1,063 records · Page 59
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

High-throughput cell-free screening of eukaryotic membrane protein expression in lipidic mimetics

Membrane proteins play essential roles in cellular function and metabolism. Nonetheless, biophysical and structural studies of membrane proteins are impeded by the difficulty of their expression in and purification from heterologous cell-based systems. As an alternative to these cell-based systems, cell-free protein synthesis has proven to be an exquisite method for screening membrane protein targets in a variety of lipidic mimetics. Here we report a high-throughput screening workflow and applied it to screen 61eukaryotic membrane protein targets. For each target, we tested its expression in lipidic mimetics: two detergents, two liposomes, and two nanodiscs. We show that 35 membrane proteins (57%) can be expressed in a soluble fraction in at least one of the mimetics with the two detergents performing significantly better than nanodiscs and liposomes, in that order. Using the established cell-free workflow, we studied the production and biophysical assays for mitochondrial pyruvate carrier (MPC) complexes. Our studies show that the complexes produced in cell-free are functional competent in complex formation and substrate binding. Our results highlight the utility of using cell-free systems for screening and production of eukaryotic membrane proteins.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2019

Rapid paper spray mass spectrometry characterization of uranium and exemplar molecular species

The ability to detect and quantify the presence of specific inorganic elements and complexes is essential for environmental monitoring and nuclear safeguards applications. In this work, paper spray ionization mass spectrometry (PSI–MS) was used for the rapid chemical and isotopic characterization of trace inorganic species collected on cotton swipe substrates. Here, the direct analysis of cotton swipes using this ambient ionization technique led to fast sample analysis that retained original chemical information of the source material with minimal sample preparation. Mass spectra were collected on an atmospheric pressure ionization, high–resolution mass spectrometer for solutions containing uranyl acetate, uranyl chloride, uranyl nitrate, and uranyl tri– n –butylphosphate (uranyl–TBP) complexes. Gadolinium nitrate was used as an internal standard for the quantitative analysis of uranium. To demonstrate the ability to characterize inorganic contaminants in the presence of uranium, a multi–element inorganic standard containing U, Bi, Pb, Cd, Fe, and Zn was deposited onto cotton substrates and directly analyzed without purification. All elements doped on the cotton substrate were detected with strong signal–to–noise (S/N) ratios (S/N~1000 for UO 2 + on multi–element doped swipes) and high integrated intensities (>10 5 counts) from collection periods of approximately 1 min. Limits of detection were determined to be approximately 94 ng for UO 2 + and uranyl acetate through the measurement of ppb level solutions. The rapid analysis of uranium and other inorganic–containing samples while still retaining original chemical information (e.g. uranyl complexation) was demonstrated. Qualitative detection and speciation were achieved in less than 1 min of analysis. For uranium isotopic quantitation, longer accumulations (>15 min) can be sustained to improve the accuracy of minor 235 U isotopic abundance measurements to approximately 1% error.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2017

A New Hole Transport Material for Efficient Perovskite Solar Cells With Reduced Device Cost

To realize commercialization of perovskie solar cell (PVSC) technology, it is essential to reduce the device costs while maintaining high power conversion efficiencies (PCEs). So far, the high cost of the most commonly used hole selective material, 2,2′,7,7′‐Tetrakis (N,N‐di‐p‐methoxyphenylamino)‐9,9′‐spirobifluorene (spiro‐OMeTAD), for high‐PCE PVSCs presents a significant obstacle for device cost reduction. In this work, the synthesis and characterization of a new spiro‐OMeTAD derivative hole selective material, 2,6,14‐tris(5′‐(N,N‐bis(4‐methoxyphenyl)aminophenol‐4‐yl)‐3,4‐ethylenedioxythiophen‐2‐yl)‐triptycene (TET) is reported. TET features a three‐dimensional structure consisting of a triptycene core and triarylamine arms linked by 3,4‐ethylenedioxythiophene, facilitating efficient hole transport. Planar PVSCs using TET hole selective layers (HSLs) achieved high fill factors of over 81% and steady‐state efficiencies of up to 18.6%, comparable with that (19.0%) of PVSC using spiro‐OMeTAD HSL. Importantly, the hereby reported efficient PVSCs can be produced with very thin TET HSLs (about 30 nm). Considering the lower laboratory synthesis and purification cost ($123 vs. $500 g −1 ) and thinner HSL (30 vs. 200 nm), the cost for TET on a unit area of one device is 25 times lower than that for high‐purity spiro‐OMeTAD. The device with TET HSL shows good stability under continuous illumination. Therefore, this work makes a significant step forward toward the commercialization of the emerging PVSC technology.

Sun, Yuhao↗
DOE OSTI2015

Recent Progress in the Structure Determination of GPCRs, a Membrane Protein Family with High Potential as Pharmaceutical Targets

G protein-coupled receptors (GPCRs) constitute a highly diverse and ubiquitous family of integral membrane proteins, transmitting signals inside the cells in response to an assortment of disparate extra-cellular stimuli. Their strategic location on the cell surface and their involvement in crucial cellular and physiological processes turn these receptors into highly important pharmaceutical targets. Recent technological developments aimed at stabilization and crystallization of these receptors have led to significant breakthroughs in GPCR structure determination efforts. One of the successful approaches involved receptor stabilization with the help of a fusion partner combined with crystallization in lipidic cubic phase (LCP). The success of using an LCP matrix for crystallization is generally attributed to the creation of a more native, membrane-like stabilizing environment for GPCRs just prior to nucleation and to the formation of type I crystal lattices, thus generating highly ordered and strongly diffracting crystals. Here they describe protocols for reconstituting purified GPCRs in LCP, performing pre-crystallization assays, setting up crystallization trials in manual mode, detecting crystallization hits, optimizing crystallization conditions, harvesting, and collecting crystallographic data. The protocols provide a sensible framework for approaching crystallization of stabilized GPCRs in LCP, however, as in any crystallization experiment, extensive screening and optimization of crystallization conditions as well as optimization of protein construct and purification steps are required. The process remains risky and these protocols do not necessarily guarantee success.

Cherezov, Vadim↗
DOE OSTI2026

Coarse-grained fixed-point tensor networks and holographic reflected entropy in 3D gravity

We use the framework of fixed-point BCFT tensor networks to present a microscopic CFT derivation of the correspondence between reflected entropy (RE) and entanglement wedge cross section (EW) in AdS 3 /CFT 2 , for both bipartite and multipartite settings. These fixed-point tensor networks, obtained by triangulating Euclidean CFT path integrals, allow us to explicitly construct the canonical purification via cutting-and-gluing CFT path integrals. Employing modular flow in the large-c limit, we demonstrate that these intrinsic CFT manipulations reproduce bulk geometric prescriptions, without assuming the AdS/CFT dictionary. The emergence of bulk geometry is traced to coarse-graining over heavy states in the large-c limit. Universal coarse-grained BCFT data for compact 2D CFTs, through the relation to Liouville theory with ZZ boundary conditions, yields hyperbolic geometry on the Cauchy slice. The corresponding averaged replica partition functions reproduce all candidate EWs, arising from different averaging patterns, with the dominant one providing the correct RE and EW. In this way, many heuristic tensor-network intuitions in toy models are made precise and established directly from intrinsic CFT data.

AdS-CFT correspondence↗
DOE OSTI2020

Entanglement wedge cross sections require tripartite entanglement

We argue that holographic CFT states require a large amount of tripartite entanglement, in contrast to the conjecture that their entanglement is mostly bipartite. Our evidence is that this mostly-bipartite conjecture is in sharp conflict with two wellsupported conjectures about the entanglement wedge cross section surface EW. If EW is related to either the CFT’s reflected entropy or its entanglement of purification, then those quantities can differ from the mutual information at O(1/G N ). We prove that this implies holographic CFT states must have O(1/G N ) amounts of tripartite entanglement. This proof involves a new Fannes-type inequality for the reflected entropy, which itself has many interesting applications.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Superbalance of holographic entropy inequalities

The domain of allowed von Neumann entropies of a holographic field theory carves out a polyhedral cone — the holographic entropy cone — in entropy space. Such polyhedral cones are characterized by their extreme rays. For an arbitrary number of parties, it is known that the so-called perfect tensors are extreme rays. In this work, we constrain the form of the remaining extreme rays by showing that they correspond to geometries with vanishing mutual information between any two parties, ensuring the absence of Bell pair type entanglement between them. This is tantamount to proving that besides subadditivity, all non-redundant holographic entropy inequalities are superbalanced, i.e. not only do UV divergences cancel in the inequality itself (assuming smooth entangling surfaces), but also in the purification thereof.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Simple holographic models of black hole evaporation

Several recent papers have shown a close relationship between entanglement wedge reconstruction and the unitarity of black hole evaporation in AdS/CFT. The analysis of these papers however has a rather puzzling feature: all calculations are done using bulk dynamics which are essentially those Hawking used to predict information loss, but applying ideas from entanglement wedge reconstruction seems to suggest a Page curve which is consistent with information conservation. Why should two different calculations in the same model give different answers for the Page curve? In this note we present a new pair of models which clarify this situation. Our first model gives a holographic illustration of unitary black hole evaporation, in which the analogue of the Hawking radiation purifies itself as expected, and this purification is reproduced by the entanglement wedge analysis. Moreover a smooth black hole interior persists until the last stages the evaporation process. Our second model gives an alternative holographic interpretation of the situation where the bulk evolution leads to information loss: unlike in the models proposed so far, this bulk information loss is correctly reproduced by the entanglement wedge analysis. This serves as an illustration that quantum extremal surfaces are in some sense kinematic: the time-dependence of the entropy they compute depends on the choice of bulk dynamics. In both models no bulk quantum corrections need to be considered: classical extremal surfaces are enough to do the job. We argue that our first model is the one which gives the right analogy for what actually happens to evaporating black holes, but we also emphasize that any complete resolution of the information problem will require an understanding of non-perturbative bulk dynamics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Multipartite reflected entropy

We discuss two methods that, through a combination of cyclically gluing copies of a given n-party boundary state in AdS/CFT and a canonical purification, creates a bulk geometry that contains a boundary homologous minimal surface with area equal to 2 or 4 times the n-party entanglement wedge cross-section, depending on the parity of the party number and choice of method. The areas of the minimal surfaces are each dual to entanglement entropies that we define to be candidates for the n-party reflected entropy. In the context of AdS 3 /CFT 2 , we provide a boundary interpretation of our construction as a multiboundary wormhole, and conjecture that this interpretation generalizes to higher dimensions.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Beyond toy models: distilling tensor networks in full AdS/CFT

We present a general procedure for constructing tensor networks that accurately reproduce holographic states in conformal field theories (CFTs). Given a state in a large-N CFT with a static, semiclassical gravitational dual, we build a tensor network by an iterative series of approximations that eliminate redundant degrees of freedom and minimize the bond dimensions of the resulting network. We argue that the bond dimensions of the tensor network will match the areas of the corresponding bulk surfaces. For “tree” tensor networks (i.e., those that are constructed by discretizing spacetime with nonintersecting Ryu-Takayanagi surfaces), our arguments can be made rigorous using a version of one-shot entanglement distillation in the CFT. Using the known quantum error correcting properties of AdS/CFT, we show that bulk legs can be added to the tensor networks to create holographic quantum error correcting codes. These codes behave similarly to previous holographic tensor network toy models, but describe actual bulk excitations in continuum AdS/CFT. By assuming some natural generalizations of the “holographic entanglement of purification” conjecture, we are able to construct tensor networks for more general bulk discretizations, leading to finer-grained networks that partition the information content of a Ryu-Takayanagi surface into tensor-factorized subregions. While the granularity of such a tensor network must be set larger than the string/Planck scales, we expect that it can be chosen to lie well below the AdS scale. However, we also prove a no-go theorem which shows that the bulk-to-boundary maps cannot all be isometries in a tensor network with intersecting Ryu-Takayanagi surfaces.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Synthesis and antitumor activity of cyclic octapeptide, samoamide A, and its derivatives

Using 2-chloro-trityl chloride resin as a solid phase carrier, a linear peptide was synthesized by Fmoc solid phase synthesis followed by liquid phase cyclization. After separation and purification by high-performance liquid chromatography (HPLC), cyclic octapeptide samoamide A was prepared. The synthesis yield was 54.5%. The structure of cyclic octapeptide samoamide A was characterized by electrospray ionization–mass spectrometry (ESI-MS) and nuclear magnetic resonance (NMR) spectrometry. The biological activity was evaluated by the CCK-8 assay and DPP4 enzyme activity inhibition assay. This compound exhibited high antitumor activity. Using samoamide A as a lead compound, eight cyclic octapeptide samoamide A derivatives (a, b, c, d, e, f, g, and h) were designed and synthesized using the alanine scanning method. The molecular weight and chemical structure of these derivatives were verified by ESI-MS and NMR, and the antitumor activity of the derivatives was analyzed. The antitumor activity of compound f was similar to that of samoamide A, and its replacement site is the non-active site of samoamide A, providing a theoretical basis for further modification and transformation of samoamide A.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2024

Beyond the Holographic Entropy Cone via Cycle Flows

Motivated by bit threads, we introduce a new prescription for computing entropy vectors outside the holographic entropy cone. By utilizing cycle flows on directed graphs, we show that the maximum cycle flow associated to any subset of vertices, which corresponds to a subsystem, manifestly obeys purification symmetry. Furthermore, by restricting ourselves to a subclass of directed graphs, we prove that the maximum cycle flow obeys both subadditivity and strong subadditivity, thereby establishing it as a viable candidate for the entropy associated to the subsystem. Lastly, we demonstrate how our model generalizes the entropy vectors obtainable via conventional flows in undirected graphs, as well as conjecture that our model similarly generalizes the entropy vectors arising from hypergraphs.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2018

Influence of Intermolecular Interactions and Axial Ligands on the Absorption Spectra of Metallophthalocyanines in Solid-State Matrices

The influences of the structure of the anionic axial ligands in Group-IIIA and -IVA metal–phthalocyanine complexes and intermolecular interactions on the absorption spectra of the macroheterocycles in solutions, an organic polymer, and nanoporous silicate gel matrices were studied. It was shown that anionic Cl – ligands of the central metal ion were effectively substituted for hydroxyls (OH –) during the synthesis and purification of the metallophthalocyanines. Studies of solid-state nanoporous samples obtained by the sol-gel method showed that activator hydroxoaluminumphthalocyanine molecules were incorporated as monomers into the organo-inorganic silicate material. The optically homogeneous luminescent xerogel could be used in optical devices for the wavelength range adjacent to the near-IR region.

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

Development of Holmium-163 electron-capture spectroscopy with transition-edge sensors

Calorimetric decay energy spectroscopy of electron-capture-decaying isotopes is a promising method to achieve the sensitivity required for electron neutrino mass measurement. The very low total nuclear decay energy (Q EC < 3 keV) and short half-life (4570 years) of 163 Ho make it attractive for high-precision electron-capture spectroscopy (ECS) near the kinematic endpoint, where the neutrino momentum goes to zero. In the ECS approach, an electron-capture-decaying isotope is embedded inside a microcalorimeter designed to capture and measure the energy of all the decay radiation except that of the escaping neutrino. We have developed a complete process for proton irradiation-based isotope production, isolation, and purification of 163 Ho. We have developed transition-edge sensors for this measurement and methods for incorporating 163 Ho into high-resolution microcalorimeters, and have measured the electron-capture spectrum of 163 Ho. Finally, we present our work in these areas and discuss the measured spectrum and its comparison to current theory.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2018

Thermo-Chemical Decomposition Study of Polyurethane Elastomer Through Glycerolysis Route with Using Crude and Refined Glycerine as a Transesterification Agent

Due to the increasing amount of polyurethane waste, chemical recycling of these materials is a topic of growing interest for many researchers. The primary purpose of polyurethane feedstock recycling is to recover the starting polyol. In this study glycerolysis using glycerine from two sources and two purity grades is proposed as a method of chemical recycling. The main effort of this paper focuses on the employment of commercial glycerine of analytical grade and waste glycerine without purification derived from the biodiesel production, as a decomposing agent for polyurethane recycling. In this study, the influence of polyurethane to glycerine mass ratio (PU/GL) and the type of decomposing agent on the chemical structure by FTIR, {sup 1}H NMR and GPC was examined. FTIR analysis of the glycerolysates showed absorption peaks similar to the virgin polyol. Those results are in compliance with GPC chromatograms, which showed for all samples, well-defined peak at ca. 13 min of retention time. The molecular weight of glycerolysates was ranging from 800 to 1300 g mol{sup −1} depending on PU/GL mass ratio. The novel decomposition agent, namely waste glycerine derived from biodiesel production was successfully used in glycerolysis process.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Synthesis of N-Guanidinium-Chitosan/Silica Hybrid Composites: Efficient Adsorbents for Anionic Pollutants

A new chitosan derivative, N-guanidinium chitosan acetate, has been synthesized by direct guanylation of chitosan by cyanamide in presence of scandium(III) triflate under mild acidic condition. Starting from this material, N-guanidinium chitosan/silica microhybrids were prepared via a sol gel method using 3-glycidoxypropyl trimethoxysilane as silica precursor. Both N-guanidinium chitosan and the N-guanidinium chitosan/silica hybrid were characterized by a range of analytical techniques such as {sup 29}Si/{sup 13}C solid state NMR, FT-IR, scanning electron microscopy, thermogravimetry and elemental analysis. The characterization of the chitosan/silica hybrid indicated that this material is a highly hydrophilic nanocomposite material containing an organic core and a highly condensed silica shell. The N-guanidinium chitosan/silica microhybrids display excellent adsorption properties for anionic dyes such as methyl orange (MO) with very high capacities up to 917 mg/g. The fixation of MO as anionic dye was investigated in detail as a function of contact time, pH and the MO concentration. The adsorption kinetics of MO on N-guanidinium chitosan/silica microhybrids was more accurately described by pseudo second-order model. Langmuir isotherm model exhibited a better fit with adsorption data than Freundlich isotherm model. This work opens new possibilities for using N-guanidinium chitosan as a reusable adsorbent for water purification. Graphical Abstract: .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Tailored Natural Polysaccharides Beads as Green Sorbents for Efficient Lysozyme Adsorption

Herein, we prepared alginate (SA)/carboxymethyl cellulose (CMC) gel beads through Ca{sup 2+} and glutaraldehyde (GA) crosslinking and investigated their adsorption performance on lysozyme from aqueous solution. Taking advantage of the abundant active carboxyl groups on SA and CMC, the obtained SA/CMC gel beads present an excellent integrated lysozyme adsorption performance with a high capacity of 236.34 mg g{sup −1}, short equilibrium time of 8 h, ease of elution, and good reusability. Furthermore, the resultant SA/CMC gel beads also possess unique selectivity for positively charged proteins, confirmed by the method of sodium dodecyl sulfate polyacrylamide gel electrophoresis. Considering the nature of biopolymers and advantages of favorable physical properties, high efficiency, cost-effectiveness, intriguing adsorption capacity and easier separation from the reaction system, the SA/CMC gel beads may find more potential in protein separation and purification than that of synthetic material.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Efficient Acetylation of Xylans by Exploiting the Potassium Acetate Formed During the Alkaline Extraction

Isolation of hemicelluloses through alkaline extraction results in formation of salts, which usually necessitates additional salt removal steps. In this study, acetylation of xylans was studied without the removal of potassium acetate (KAc), a commonly produced salt during the alkaline extraction, to find a facile method to alter the hydrophilic characteristics of hemicelluloses. The acetylation reaction was carried out solely with acetic anhydride without any catalysts or solvents added. The weight gain and ATR–FTIR analyses verified the acetylation of xylans in the presence of KAc. A significant decrease in water solubility and moisture uptake was observed upon acetylation in the presence of KAc which is also accompanied by an increase in thermal stability, disclosing an easy, efficient and environmentally friendly method to obtain hydrophobically modified xylans without the use of toxic catalysts and costly salt purification steps.

36 MATERIALS SCIENCE↗