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At least 397 records · Page 22

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DOE OSTI2021

Full structural ensembles of intrinsically disordered proteins from unbiased molecular dynamics simulations

Abstract Molecular dynamics (MD) simulation is widely used to complement ensemble-averaged experiments of intrinsically disordered proteins (IDPs). However, MD often suffers from limitations of inaccuracy. Here, we show that enhancing the sampling using Hamiltonian replica-exchange MD (HREMD) led to unbiased and accurate ensembles, reproducing small-angle scattering and NMR chemical shift experiments, for three IDPs of varying sequence properties using two recently optimized force fields, indicating the general applicability of HREMD for IDPs. We further demonstrate that, unlike HREMD, standard MD can reproduce experimental NMR chemical shifts, but not small-angle scattering data, suggesting chemical shifts are insufficient for testing the validity of IDP ensembles. Surprisingly, we reveal that despite differences in their sequence, the inter-chain statistics of all three IDPs are similar for short contour lengths (< 10 residues). The results suggest that the major hurdle of generating an accurate unbiased ensemble for IDPs has now been largely overcome.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2022

Solvent-Driven Transformation of Zn/Cd 2+ -Deoxycholate Assemblies

Deoxycholic acid (DOC) is a unique, biologically derived surfactant with facial amphiphilicity that has been exploited, albeit minimally, in supramolecular assembly of materials. Here, we present the synthesis and structural characterization of three hybrid metal (Zn 2+ and Cd 2+ )-DOC compounds. Analysis by single-crystal Xray diffraction reveals the many interactions that are possible between these facial surfactants and the influence of solvent molecules that drive the assembly of materials. These structures are the first metal- DOC complexes besides those obtained from alkali and alkaline earth metals. We isolated polymeric chains of both Cd and Zn (Zn poly -DOC and Cd poly -DOC) from water. Major interactions between DOC molecules in these phases are hydrophobic in nature. Cd poly -DOC exhibits unique P1 symmetry, with complete interdigitation of the amphiphiles between neighboring polymeric chains. Zn 4 -DOC, obtained from methanol dissolution of Zn poly -DOC, features the OZn 4 tetrahedron, widely known in basic zinc acetate and MOF-5 (metal organic framework). We document a solvent-driven, roomtemperature transition between Zn poly -DOC and Zn 4 -DOC (in both directions) by scanning and transmission electron microscopies in addition to small-angle X-ray scattering, powder X-ray diffraction, and infrared spectroscopy. These studies show the methanoldriven transition of Zn poly -DOC to Zn 4 -DOC occurs via an intermediate with no long-range order of the Zn 4 clusters, indicating the strongest interactions driving assembly are intramolecular. On the contrary, water-driven solid-to-solid transformation from Zn 4 -DOC to Zn poly -DOC exhibits crystal-to-crystal transformation. Zn poly -DOC is robust, easy to synthesize, and comprised of biologically benign components, so we demonstrate dye absorption as a proxy for water treatment applications. It favors absorption of positively charged dyes. These studies advance molecular level knowledge of the supramolecular assembly of facial surfactants that can be exploited in the design of organic-inorganic hybrid materials. This research also highlights the potential of solvent for tuning supramolecular assembly processes, leading to new hybrid materials featuring facial surfactants.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Photonically active bowtie nanoassemblies with chirality continuum

Chirality is a geometrical property described by continuous mathematical functions. However, in chemical disciplines, chirality is often treated as a binary left or right characteristic of molecules rather than a continuity of chiral shapes. Although they are theoretically possible, a family of stable chemical structures with similar shapes and progressively tuneable chirality is yet unknown. Here we show that nanostructured microparticles with an anisotropic bowtie shape display chirality continuum and can be made with widely tuneable twist angle, pitch, width, thickness and length. The self-limited assembly of the bowties enables high synthetic reproducibility, size monodispersity and computational predictability of their geometries for different assembly conditions. The bowtie nanoassemblies show several strong circular dichroism peaks originating from absorptive and scattering phenomena. Unlike classical chiral molecules, these particles show a continuum of chirality measures that correlate exponentially with the spectral positions of the circular dichroism peaks. Finally, Bowtie particles with variable polarization rotation were used to print photonically active metasurfaces with spectrally tuneable positive or negative polarization signatures for light detection and ranging (LIDAR) devices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2020

Broadband Characterization of Anti-reflection Coated Starshade Optical Edges for Solar Glint Control

A starshade is a large flower-shaped screen designed to enable the direct imaging of exoplanets with a space telescope. The starshade perimeter is composed of sharp, precisely shaped edges to minimize the glint of sunlight into the telescope. Past work has focused on bare edges to minimize the terminal radius. This paper describes the broadband, wide-angle performance of edges coated with a thin multi-layer anti-reflection coating. This coating uses a combination of interference and absorption to reduce the surface reflectivity and to avoid the negative effects associated with a large cross-sectional area. A custom scattered light testbed has been developed to quantify the amount of light scattered from sample edges and to validate Finite-Difference Time-Domain (FDTD) models of the optical scatter. We show that optical edge samples with this coating significantly reduce the solar glint pattern compared to similar uncoated optical edges.

Sheikh, David↗

DOE OSTI2023

Field validation of isotropic analytical models for simulating fabric shades

Fabric roller shades are common shading materials used in commercial and residential buildings. Accurately characterizing and modeling shades helps practitioners select the appropriate product and its control strategy based on climate and occupants' priorities, such as visual comfort and view to outdoors. Previous studies established a generalized method for modeling complex fenestration systems using data-driven tabulated bidirectional scattering distribution functions. However, deploying such a method at scale to all fabric shading products on the market is too costly and time-consuming. Analytical models that are based on a limited set of measurements (e.g., normal-normal and normal-hemispherical visible transmittance and reflectance, and directional cut-off angles) can be used to model the wide variety of shading products on the market. This study evaluates the performance of two isotropic analytical models, Roos-Wienold and Modified-Kotey, for modeling fabric roller shades, with a focus on the model's ability to predict occupant visual comfort. The performance evaluation was conducted through laboratory and field measurements and simulations. The results showed that both models are sufficient for predicting vertical illuminance at seated eye-level. Roos-Wienold model was able to predict binary visual comfort classification (glare/no-glare) under a wide range of luminance conditions, while Modified-Kotey model did not perform as well under high-contrast low-adaptation conditions. Both models are insufficient in predicting visual comfort at a four-point scale (e.g., imperceptible, perceptible, disturbing, intolerable). The two isotropic models become less accurate when the fabric exhibits high anisotropy.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2022

Electron-momentum dependence of electron-phonon coupling underlies dramatic phonon renormalization in YNi 2 B 2 C

Electron-phonon coupling, i.e., the scattering of lattice vibrations by electrons and vice versa, is ubiquitous in solids and can lead to emergent ground states such as superconductivity and charge-density wave order. A broad spectral phonon line shape is often interpreted as a marker of strong electron-phonon coupling associated with Fermi surface nesting, i.e., parallel sections of the Fermi surface connected by the phonon momentum. Alternatively broad phonons are known to arise from strong atomic lattice anharmonicity. Here, we show that strong phonon broadening can occur in the absence of both Fermi surface nesting and lattice anharmonicity, if electron-phonon coupling is strongly enhanced for specific values of electron-momentum, k. We use inelastic neutron scattering, soft x-ray angle-resolved photoemission spectroscopy measurements and ab-initio lattice dynamical and electronic band structure calculations to demonstrate this scenario in the highly anisotropic tetragonal electron-phonon superconductor YNi 2 B 2 C. This new scenario likely applies to a wide range of compounds.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2021

Charging and ion ejection dynamics of large helium nanodroplets exposed to intense femtosecond soft xray pulses

Ion ejection from charged helium nanodroplets exposed to intense femtosecond soft X-ray pulses is studied by single-pulse ion time-of-flight (TOF) spectroscopy in coincidence with small-angle X-ray scattering. Scattering images encode the droplet size and absolute photon flux incident on each droplet, while ion TOF spectra are used to determine the maximum ion kinetic energy, Ekin, of He+ j fragments (j = 1-4). Measurements span HeN droplet sizes between N similar to 10(7) and similar to 10(10) (radii R-0 = 78-578 nm), and droplet charges between similar to 9x10(-5) and similar to 3x10(-3) e/atom. Conditions encompass a wide range of ionization and expansion regimes, from departure of all photoelectrons from the droplet, leading to pure Coulomb explosion, to substantial electron trapping by the electrostatic potential of the charged droplet, indicating the onset of hydrodynamic expansion. The unique combination of absolute Xray intensities, droplet sizes, and ion Ekin on an event-by-event basis reveals a detailed picture of the correlations between the ionization conditions and the ejection dynamics of the ionic fragments. The maximum E-kin of He+ is found to be governed by Coulomb repulsion from unscreened cations across all expansion regimes. The impact of ion-atom interactions resulting from the relatively low charge densities is increasingly relevant with less electron trapping. The findings are consistent with the emergence of a charged spherical shell around a quasineutral plasma core as the degree of ionization increases. The results demonstrate a complex relationship between measured ion E-kin and droplet ionization conditions that can only be disentangled through the use of coincident single-pulse TOF and scattering data.

Helium↗

DOE OSTI2026

Microphase Separation of Randomly Linked Branched Polystyrene/Polylactic Acid for Formation of Cocontinuous Nanostructures

Cocontinuous polymeric nanomaterials have gained attention for their ability to preserve distinct properties of constituent microphases within a single material. Randomly linked copolymer networks have shown very wide stability windows for disordered cocontinuous phases (extending over ≈ 30 wt % in composition), but the reliance on a network architecture prevents subsequent solution- or melt-processing. Furthermore, the key factors contributing to cocontinuity have remained unclear. We recently found that randomly linked star copolymers (RSCs) can exhibit a cocontinuous window as wide as 25 wt % in the case of 4-arm stars, suggesting that while a network architecture is not essential for the formation of disordered cocontinuous phases, the presence of random elastic forces in such architectures may indeed facilitate their formation. In addition, the behavior was found to be highly sensitive to arm number, with 6-arm RSCs exhibiting almost no cocontinuous phase. These results raised a key mechanistic question regarding the contribution of random elastic forces, originating from strands that bridge between junctions, in stabilizing disordered cocontinuous phases. In the current study, we synthesized randomly linked branched copolymers (RBCs) of polystyrene (PS) and poly(D,L-lactic acid) (PLA), which represent an intermediate architecture between networks and stars. This approach allows for the introduction of elastic contributions from strands bridging between different junctions, while still maintaining the processability advantages of a non-network architecture. The cocontinuous regions of the PS/PLA RBCs, with varying polymer and linker functionalities (f p and f l , respectively), were characterized by small-angle X-ray scattering, gravimetry, and scanning electron microscopy. We found that the cocontinuous windows of RBCs typically expanded with increasing elastic contributions and exhibited reduced sensitivity to junction-functionality compared to RSCs. Notably, RBCs with f p = 1.50 and f l = 3, which had large molecular weights due to proximity to the gel point, achieved a cocontinuous window of ≈ 34 wt %, which is almost twice as wide as analogous 3-arm RSCs and comparable to randomly linked networks. Leveraging this robust cocontinuity and solution-processability, we fabricated a film of interconnected nanoporous PS.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Crossflow membrane filtration system for operando fouling characterization using transmission x-ray scattering

Membrane-based separations are widely used for wastewater treatment due to their low cost and efficiency. However, membrane fouling, which is the unwanted deposition or attachment of contaminants on membrane surfaces and/or within membrane pores, remains a major challenge as it increases the mass transfer resistance and reduces membrane productivity. Membrane fouling is typically probed by macroscopic performance metrics, such as flux decline, and ex situ characterization. However, this does not capture the membrane and fouling layer evolution under operating conditions, potentially masking important mechanisms and nonequilibrium pathways that impact fouling. Here, we present a remotely controlled crossflow membrane system and a custom membrane cell for operando fouling characterization using transmission small/wide angle x-ray scattering (SAXS/WAXS). This approach allows direct observation of the nanoscale changes occurring at the membrane surface during pressurized water treatment processes, enabling a new way to understand the connections between dynamic fouling behaviors and membrane performance. Nanoparticle fouling of porous membranes during ultrafiltration was investigated using operando SAXS, and mineral scaling of reverse osmosis membranes was investigated using operando WAXS. Furthermore, this system allows for tracking membrane fouling in real time and under realistic conditions, providing fundamental physical insights into how water chemistry and operating conditions affect macroscopic membrane performance. Moreover, this system opens the door for future in situ and operando studies, and it serves as a testbed for evaluating novel materials/processes for membrane-based separations.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Origin of rate limitations in solid-state polymer batteries from constrained segmental dynamics within the cathode

Currently, one of the key challenges preventing the wide commercialization of polymer-based solid-state batteries is achieving high-rate capabilities. This work unravels chain structure and segmental dynamics in a polymer-based composite cathode consisting of LiFePO 4 (LFP), carbon, and poly(ethylene oxide) (PEO) with lithium bis(trifluoromethanesulfonyl)imide. Small-angle neutron scattering (SANS) data reveal that PEO chains are adsorbed on the surface of LFP particles during slurry processing to make the composite electrode. The strong interaction between LFP and PEO chains leads to greatly reduced segmental dynamics of PEO, as discovered by quasi-elastic neutron scattering (QENS). The reduced segmental dynamics results in 70% decreased Li + mobility of the polymer electrolyte in the composite cathode. The combined SANS and QENS study indicates that one of the key bottlenecks that limits the rate performance of PEO-based polymer batteries originates from molecular interactions within the cathode.

25 ENERGY STORAGE↗

DOE OSTI2021

The First Neptunium Dioxide Neutron Diffraction Experiment at HFIR

Here we present the first neutron diffraction experiment of a 50 mg sample of neptunium(IV) dioxide (NpO 2 ) powder at the High Flux Isotope Reactor (HFIR) using the wide-angle neutron diffractometer (WAND 2 ) HB-2C. We also provide a brief literature survey to pinpoint gaps in the crystal, electronic, and magnetic structure of NpO 2 to determine the optimum experiment to be pursued in the next HFIR user proposal cycle. Characterizing actinide materials with neutron diffraction, inelastic scattering, neutron imaging, polarized neutron studies, and small-angle neutron scattering techniques will increase our understanding of 5f electron behavior and elucidate atomic and magnetic structural properties. This strategy will help fill gaps in the literature and provide theoretical physicists with the data needed to build physical and chemical models to guide and validate computational methods. These methods may be used for predicting structural and chemical features of actinide-based materials. This proof-of-principle effort begins to uncover how to advance actinide science and technology at Oak Ridge National Laboratory (ORNL) using neutron capabilities. This effort has already sparked collaborative discussions between researchers outside the Radioisotope Science and Technology Division, including theoretical physicists from the Nuclear Nonproliferation Division and beamline scientists in the Neutron Scattering Division. We intend to continue pursuing neutron experiments and develop a scientific strategy focused on studying transuranium elements (e.g., Np, Pu, Am, and Cm) using the advanced neutron capabilities at ORNL.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

NASA NTRS1974

Limb darkening of two latitudes of Jupiter at phase angles of 34 and 109 deg

The imaging photopolarimeter aboard Pioneer 10 produced hundreds of red and blue images of Jupiter covering a wide range of phase angles and having good linearity and signal-to-noise characteristics. In this preliminary analysis the limb darkening across two of the red images (at phase angles of about 34 and 109 deg) in both a prominent dark belt and a bright zone are compared with multiple-scattering models. Of the simple models tried, the smallest deviations from the observations result for ones consisting of a thin absorbing layer above a semiinfinite atmosphere of particles scattering according to the Henyey-Greenstein phase function. The asymmetry parameter for the best fits to both the belt and the zone data is in the range g = 0 to 0.25, corresponding to particles small in comparison with the wavelength of red light. The phase integral derived from the models lies in the range of about 1.5 to 1.6, implying a substantial internal heat source for Jupiter.

Tomasko, M. G.↗

NASA NTRSDate not supplied

HLPW-4/GMGW-3: Wall-Modeled LES and Lattice-Boltzmann Technology Focus Group Workshop Summary

A summary of the nine submissions to the Wall-Modeled LES and Lattice-Boltzmann(WMLESLB) Technical Focus Group (TFG) at the 4th High lift Prediction Workshop is provided. The focus of this TFG was to assess the current capabilities of WMLES and Lattice-Boltzmann methods on a complex high-lift configuration across a wide range of angles of attack. Preliminary analysis of the submitted data suggests that>250𝑀spatial degrees of freedom are needed to accurately predict pitching moments at high angles of attack due to large pressure gradients present on the outboard slat and main element for𝛼 >17◦(corrected for free-air).While some scatter is reported in pitching moments at the low-angles of attack (𝛼 <11◦) - likely caused by differences in flap separation possibly due to low Reynolds number effects - excellent agreement is observed between the submissions near the𝐶𝐿,max state. Objective superiority over steady state RANS can be seen in terms of lack of excess outboard separation; a majority of the good quality WMLES and LB submissions predict wedge-shaped separation patterns consistent with the experimental oil flow. Differences in the onset of stall mechanism in the free-air configuration for𝛼 >20◦is reported with two distinct topologies observed. Topology A is characterized by the onset of corner-flow separation which progressively grows to produce a pitch break in free-air with an angle of attack increase from𝛼=20.55◦to𝛼=21.47◦+𝜖where𝜖is a small perturbation (varying between submissions and likely to be within±0.3◦). Topology Bis characterized by boundary layer weakness emanating from the inboard side of the wing-pylon juncture substantially larger than any weakness in the wing-body juncture (due to corner-flow);submissions in this category do not show any tendency for occurrence of a pitch break for the free-air configuration within the vicinity of𝛼=21.47◦. The in-tunnel simulations submitted by3 participants using different discretizations, grids and closure models show excellent agreement with the experiment in terms of a) integrated loads, b) surface flow-topology, and c) mechanism for the onset of inboard stall. Further evidence is provided to demonstrate both qualitative and quantitative superiority of all 3 WMLES submissions over a single steady state RANS submission to the workshop.

TTT↗

DOE OSTI2022

Enhancing Lignin Dispersion and Bioconversion by Eliminating Thermal Sterilization

Thermal sterilization is widely applied in fermentation to ensure a pure culture. In this study, a facile and energy-efficient strategy by eliminating thermal sterilization (ETS) was unveiled for upgrading lignin bioconversion. Through alkaline solubilization and neutralization, lignin dispersion in aqueous fermentation media was significantly enhanced by ETS. Small-angle X-ray scattering and dynamic light scattering analyses indicated that the lignin colloid size was dramatically reduced. Compared to 20.5 wt % lignin precipitation during the conventional thermal sterilization, precipitated lignin was not observed within the ETS medium. 31P NMR characterization demonstrated an 11.7% increase of phenolic OH in ETS lignin. Ionization of phenolic OH presented more negatively charged groups, strengthening electrostatic repulsion, resulting in smaller colloidal particles. Interestingly, the pure culture of Rhodococcus opacus PD630 was achieved within the ETS medium due to the lack of lignin degradation ability with most natural microbes. R. opacus PD630 cell amount, lignin degradation, and lipid production by ETS increased by 330, 16.6, and 20.7%, respectively. Overall, an energy-efficient ETS strategy that promoted lignin dispersion and bioconversion significantly is reported in this study.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Postweld Heat Treatment on Toughness of Electric- Resistance Welded X70 Steel

In this report the effect of postweld heat treatment (PWHT) on Charpy V-notch impact toughness of a highfrequency electric-resistance welded (HF-ERW) grade X70 pipeline steel is investigated. PWHT thermal cycles are simulated using the Gleeble on the as-welded specimens. Microstructure, along with crystallographic texture and microhardness, is characterized in specimens that are impact tested at –5°C (23°F), –30°C (–22°F), and –45°C (–49°F). The impact toughness values show a wide scatter band and decrease with the increasing peak temperature of the PWHT. For higher peak temperatures, the microstructure of the heat-affected zone (HAZ) gradually changed from equiaxed ferrite to bainitic ferrite. Furthermore, the prior austenite grain size (PAGS) increases with the increasing peak temperature. The density of high-angle grain boundaries decreases, and the fraction of cleavage planes {100} parallel to the impact fracture plane increases for higher peak temperatures of the PWHT

36 MATERIALS SCIENCE↗

NASA NTRS1972

Effects of radiation environment on reusable nuclear shuttle system

Parametric tradeoff analyses of a wide spectrum of alternate tank configurations to minimize both primary and secondary, direct and scattered radiation sources emanating from the NERVA are reported. The analytical approach utilizing point kernel techniques is described and detailed data are presented on the magnitude of neutron/gamma doses for different locations. Single-tank configurations utilizing smaller cone angles and end cap radii were found to minimize integral radiation levels, hence, stage shielding-weight penalties for shuttle missions. Hybrid configurations employing an upper tank with a reduced cone angle and end cap radius result in low integral payload doses primarily due to the increased separation distance caused by the elongation of the larger capacity upper tank. A preliminary radiation damage assessment is discussed of possible reusable nuclear shuttle materials, components, and subsystems, and the possible effects of the radiation environment on various phases of RNS mission operations.

Lane, A. G.↗

NASA NTRS2018

Calibration of the DSCOVR EPIC Visible and NIR Channels using MODIS Terra and Aqua Data and EPIC Lunar Observations

The unique position of the Deep Space Climate Observatory (DSCOVR) Earth Polychromatic Imaging Camera (EPIC) at the Lagrange 1 point makes an important addition to the data from currently operating low Earth orbit observing instruments. EPIC instrument does not have an onboard calibration facility. One approach to its calibration is to compare EPIC observations to the measurements from polar-orbiting radiometers. Moderate Resolution Imaging Spectroradiometer (MODIS) is a natural choice for such comparison due to its well-established calibration record and wide use in remote sensing. We use MODIS Aqua and Terra L1B 1km reflectances to infer calibration coefficients for four EPIC visible and NIR channels: 443, 551, 680 and 780 nm. MODIS and EPIC measurements made between June 2015 and 2016 are employed for comparison. We first identify favorable MODIS pixels with scattering angle matching temporarily collocated EPIC observations. Each EPIC pixel is then spatially collocated to a subset of the favorable MODIS pixels within 25 km radius. Standard deviation of the selected MODIS pixels as well as of the adjacent EPIC pixels is used to find the most homogeneous scenes. These scenes are then used to determine calibration coefficients using a linear regression between EPIC counts/sec and reflectances in the close MODIS spectral channels. We present thus inferred EPIC calibration coefficients and discuss sources of uncertainties. The lunar EPIC observations are used to calibrate EPIC O2 absorbing channels (688 and 764 nm), assuming that there is a small difference between moon reflectances separated by approx.10 nm in wavelength provided the calibration factors of the red (680 nm) and near-IR (780 nm) are known from comparison between EPIC and MODIS.

Geogdzhayev, Igor V.↗

NASA NTRS2023

HLPW-4: Wall-Modeled LES and Lattice-Boltzmann Technology Focus Group Workshop Summary

TTT↗