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DOE OSTI2021

Polyethylene Glycol Crowder’s Effect on Enzyme Aggregation, Thermal Stability, and Residual Catalytic Activity

Protein stability and performance in various natural and artificial systems incorporating many other macromolecules for therapeutic, diagnostic, sensor, and biotechnological applications attract increasing interest with the expansion of these technologies. Here we address the catalytic activity of lysozyme protein (LYZ) in the presence of a polyethylene glycol (PEG) crowder in a broad range of concentrations and temperatures in aqueous solutions of two different molecular mass PEG samples (Mw = 3350 and 10000 g/mol). The phase behavior of PEG–protein solutions is examined by using dynamic light scattering (DLS) and small-angle X-ray scattering (SAXS), while the enzyme denaturing is monitored by using an activity assay (AS) and circular dichroism (CD) spectroscopy. Molecular dynamic (MD) simulations are used to illustrate the effect of PEG concentration on protein stability at high temperatures. The results demonstrate that LYZ residual activity after 1 h incubation at 80 °C is improved from 15% up to 55% with the addition of PEG. The improvement is attributed to two underlying mechanisms. (i) Primarily, the stabilizing effect is due to the suppression of the enzyme aggregation because of the stronger PEG–protein interactions caused by the increased hydrophobicity of PEG and lysozyme at elevated temperatures. (ii) The MD simulations showed that the addition of PEG to some degree stabilizes the secondary structures of the enzyme by delaying unfolding at elevated temperatures. The more pronounced effect is observed with an increase in PEG concentration. This trend is consistent with CD and AS experimental results, where the thermal stability is strengthened with increasing of PEG concentration and molecular mass. Overall, the results show that the highest stabilizing effect is approached at the critical overlap concentration of PEG.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2026

Surface Reconstruction in Hydrated Amphiphilic Block Copolymer Thin Films Probed by Fluid Cell Atomic Force Microscopy

In many thin film materials, nuanced interplays of interfacial energies control the surface morphology and rearrangement. This work evaluates polymer−solvent interactions and solvent-driven surface reconstructions via ex situ and in situ fluid cell Atomic Force Microscopy (fc-AFM) analysis of amphiphilic block copolymer (BCP) thin films upon exposure to deionized (DI) water. We examine the differences in surface morphology, whole-film swelling, and force response in thin films of polystyrene-block-poly(ethylene oxide) (PS-b-PEO) and polystyrene- block-poly[(allyl glycidyl ether)-co-(ethylene oxide)] (PS-b- P[AGE-co-EO]) processed into standing-up cylinder morphologies perpendicular to a silicon substrate (⊥C). Using Amplitude Modulation AFM (AM-AFM) and Amplitude-Phase Distance (APD) force spectroscopy, this work probes the mechanoresponsive nature of the dynamic surface layers of these films, unveiling surface layer stratification and surface chain rearrangement via minimal tip−sample stimulation. To help rationalize the observed reconfigurations, the energetic driving forces were estimated using the harmonic mean approximations of interfacial energies. Given the nonionizable nature of the minority P(AGE-co-EO) block and the energetic driving forces for chain mobility, this work shows how the elimination of unfavorable PS−water interfaces drives chain rearrangement and coverage of the PS surface by chains of the hydrophilic block. This work highlights considerations for increasing the heterogeneity and complexity of BCP thin films via random blocks and how those changes to local interfacial energies may drive larger scale film morphology reconstructions, with broader implications for tuning interface hydrophilicity.

Copolymers↗

DOE OSTI2023

Classification of gaseous UF 6 assay by femtosecond LIBS in the 424.4 nm spectral region using numerical HOGSVD-DTW features

This technical note presents experimental results using numerical features of fs-LIBS data to classify the assay value of a gaseous UF 6 material. Here, the data-driven feature vectors are computed by Higher Order Generalized Singular Value Decomposition (HOGSVD) and Dynamic Time Warp (DTW). The method achieves 96.97% accuracy in spectral classification testing with fs-LIBS samples obtained from a UF 6 material with five known assay values ranging from 0.287% to 61.740%, with 100% accuracy for the four largest assay values ranging from 4.615% to 61.740%.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2016

Development of the XFP beamline for x-ray footprinting at NSLS-II

For over a decade, synchrotron-based footprinting studies at the NSLS X28C beamline have provided unique insights and approaches for examining the solution-state structures of large macromolecular assemblies, membrane proteins, and soluble proteins, for time-resolved studies of macromolecular dynamics, and most recently for in vivo studies of RNA-protein complexes. The transition from NSLS to NSLS-II has provided the opportunity to create an upgraded facility for the study of increasingly complex systems; progress on the development of the XFP (X-ray Footprinting for In Vitro and In Vivo Structural Studies of Biological Macromolecules) beamline at NSLS-II is presented here. The XFP beamline will utilize a focused 3-pole wiggler source to deliver a high flux density x-ray beam, where dynamics can be studied on the microsecond to millisecond timescales appropriate for probing biological macromolecules while minimizing sample perturbation. The beamline optics and diagnostics enable adaptation of the beam size and shape to accommodate a variety of sample morphologies with accurate measurement of the incident beam, and the upgrades in sample handling and environment control will allow study of highly sensitive or unstable samples. The XFP beamline is expected to enhance relevant flux densities more than an order of magnitude from that previously available at X28C, allowing static and time-resolved structural analysis of highly complex samples that have previously pushed the boundaries of x-ray footprinting technology. XFP, located at NSLS-II 17-BM, is anticipated to become available for users in 2016.

43 PARTICLE ACCELERATORS↗

DOE OSTI2017

Probing the cosmic distance duality relation using time delay lenses

The construction of the cosmic distance-duality relation (CDDR) has been widely studied. However, its consistency with various new observables remains a topic of interest. We present a new way to constrain the CDDR η( z ) using different dynamic and geometric properties of strong gravitational lenses (SGL) along with SNe Ia observations. We use a sample of 102 SGL with the measurement of corresponding velocity dispersion σ{sub 0} and Einstein radius θ {sub E} . In addition, we also use a dataset of 12 two image lensing systems containing the measure of time delay Δ t between source images. Jointly these two datasets give us the angular diameter distance D {sub A} {sub ol} of the lens. Further, for luminosity distance, we use the 740 observations from JLA compilation of SNe Ia. To study the combined behavior of these datasets we use a model independent method, Gaussian Process (GP). We also check the efficiency of GP by applying it on simulated datasets, which are generated in a phenomenological way by using realistic cosmological error bars. Finally, we conclude that the combined bounds from the SGL and SNe Ia observation do not favor any deviation of CDDR and are in concordance with the standard value (η=1) within 2σ confidence region, which further strengthens the theoretical acceptance of CDDR.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2021

Adding Tree Rings to North America's National Forest Inventories: An Essential Tool to Guide Drawdown of Atmospheric CO 2

Tree-ring time series provide long-term, annually resolved information on the growth of trees. When sampled in a systematic context, tree-ring data can be scaled to estimate the forest carbon capture and storage of landscapes, biomes, and—ultimately—the globe. A systematic effort to sample tree rings in national forest inventories would yield unprecedented temporal and spatial resolution of forest carbon dynamics and help resolve key scientific uncertainties, which we highlight in terms of evidence for forest greening (enhanced growth) versus browning (reduced growth, increased mortality). We describe jump-starting a tree-ring collection across the continent of North America, given the commitments of Canada, the United States, and Mexico to visit forest inventory plots, along with existing legacy collections. Failing to do so would be a missed opportunity to help chart an evidence-based path toward meeting national commitments to reduce net greenhouse gas emissions, urgently needed for climate stabilization and repair.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2016

Cosmic Dawn (CoDa): the first radiation-hydrodynamics simulation of reionization and galaxy formation in the Local Universe

Cosmic reionization by starlight from early galaxies affected their evolution, thereby impacting reionization itself. Star formation suppression, for example, may explain the observed underabundance of Local Group dwarfs relative to N-body predictions for cold dark matter. Reionization modelling requires simulating volumes large enough [~ (100 Mpc) 3 ] to sample reionization ‘patchiness’, while resolving millions of galaxy sources above ~10 8 M ⊙ combining gravitational and gas dynamics with radiative transfer. Modelling the Local Group requires initial cosmological density fluctuations pre-selected to form the well-known structures of the Local Universe today. Cosmic Dawn (‘CoDa’) is the first such fully coupled, radiation-hydrodynamics simulation of reionization of the Local Universe. Our new hybrid CPU-GPU code, RAMSES-CUDATON, performs hundreds of radiative transfer and ionization rate-solver timesteps on the GPUs for each hydro-gravity timestep on the CPUs. CoDa simulated (91Mpc) 3 with 4096 3 particles and cells, to redshift 4.23, on ORNL supercomputer Titan, utilizing 8192 cores and 8192 GPUs. Global reionization ended slightly later than observed. However, a simple temporal rescaling which brings the evolution of ionized fraction into agreement with observations also reconciles ionizing flux density, cosmic star formation history, CMB electron scattering optical depth and galaxy UV luminosity function with their observed values. Photoionization heating suppressed the star formation of haloes below ~2 × 109 M ⊙ , decreasing the abundance of faint galaxies around M AB1600 = [-10, -12]. For most of reionization, star formation was dominated by haloes between 10 10 –10 11 M ⊙ , so low-mass halo suppression was not reflected by a distinct feature in the global star formation history. Intergalactic filaments display sheathed structures, with hot envelopes surrounding cooler cores, but do not self-shield, unlike regions denser than 100 $\langle$ρ$\rangle$.

Astronomy & Astrophysics↗

DOE OSTI2016

Raman scattering study of spin-density-wave-induced anisotropic electronic properties in A Fe 2 As 2 ( A = Ca , Eu)

We present a polarization-resolved and temperature-dependent Raman scattering study of AFe 2 As 2 (A = Ca, Eu). In the spin-density-wave phase, spectral weight redistribution is observed in the fully symmetric and nonsymmetric scattering channels at different energies. An anisotropic Raman response is observed in the fully symmetric channel in spontaneously detwinned CaFe 2 As 2 samples. We calculate the orbital-resolved electronic structures using a combination of density functional theory and dynamical mean field theory. We identify the electronic transitions corresponding to these two spectral features and find that the anisotropic Raman response originates from the lifted degeneracy of the d xz/yz orbitals in the broken-symmetry phase.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2017

Polaron-induced phonon localization and stiffening in rutile $\mathrm{TiO_2}$

Small polaron formation in transition metal oxides, like the prototypical material rutile $\mathrm{TiO_2}$, remains a puzzle and a challenge to simple theoretical treatment. In our combined experimental and theoretical study, we examine this problem using Raman spectroscopy of photoexcited samples and real-time time-dependent density functional theory (RT-TDDFT), which employs Ehrenfest dynamics to couple the electronic and ionic subsystems. We observe experimentally the unexpected stiffening of the $A_{1g}$ phonon mode under UV illumination and provide a theoretical explanation for this effect. Our analysis also reveals a possible reason for the observed anomalous temperature dependence of the Hall mobility. Finally, small polaron formation in rutile $\mathrm{TiO_2}$ is a strongly nonadiabatic process and is adequately described by Ehrenfest dynamics at time scales of polaron formation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2018

Magnetic excitations of the Cu 2 + quantum spin chain in Sr 3 CuPtO 6

Here, we report the magnetic excitation spectrum as measured by inelastic neutron scattering for a polycrystalline sample of Sr 3 CuPtO 6 . Modeling the data by the 2+4 spinon contributions to the dynamical susceptibility within the chains, and with interchain coupling treated in the random phase approximation, accounts for the major features of the powder-averaged structure factor. The magnetic excitations broaden considerably as temperature is raised, persisting up to above 100 K and displaying a broad transition as previously seen in the susceptibility data. No spin gap is observed in the dispersive spin excitations at low momentum transfer, which is consistent with the gapless spinon continuum expected from the coordinate Bethe ansatz. However, the temperature dependence of the excitation spectrum gives evidence of some very weak interchain coupling.

1-dimensional spin chains↗

DOE OSTI2022

Real-time streaming tomographic reconstruction with on-demand data capturing and 3D zooming to regions of interest

Complex dynamic tomographic experiments at brilliant X-ray light sources require real-time feedback on the sample changes with respect to environmental conditions, selecting representative regions of interest for high-resolution scanning, and on-demand data saving mechanisms for storing only relevant projections acquired by fast area detectors and reducing data volumes. Here the implementation details of a 3D real-time imaging monitoring instrument, with zooming to a volume of interest with easy-to-use visualization via ImageJ , a tool familiar to most beamline users, is presented. The instrument relies on optimized data flow between the detector and processing machines and is implemented on commodity computers. The instrument has been developed at beamline 2-BM of the Advanced Photon Source, where the automatic lens changing mechanism for zooming is implemented with an Optique Peter microscope. Performance tests demonstrate the ability to process more than 3 GB of projection data per second and generate real-time 3D zooming with different magnification. These new capabilities are essential for new APS Upgrade instruments such as the projection microscope under development at beamline 32-ID. The efficacy of the proposed instrument was demonstrated during an in situ tomographic experiment on ice and gas hydrate formation in porous samples.

3D zooming↗

DOE OSTI2026

SDN-Based Smart Cyber Switching (SCS) for Cyber Restoration of a Digital Substation

In recent years, critical infrastructure and power grids have increasingly been targets of cyber-attacks, causing widespread and extended blackouts. Digital substations are particularly vulnerable to such cyber incursions, jeopardizing grid stability. This paper addresses these risks by proposing a cybersecurity framework that leverages software-defined networking (SDN) to bolster the resilience of substations based on the IEC- 61850 standard. The research introduces a strategy involving smart cyber switching (SCS) for mitigation and concurrent intelligent electronic device (CIED) for restoration, ensuring ongoing operational integrity and cybersecurity within a substation. The SCS framework improves the physical network’s behavior (i.e., leveraging commercial SDN capabilities) by incorporating an adaptive port controller (APC) module for dynamic port management and an intrusion detection system (IDS) to detect and counteract malicious IEC-61850-based sampled value (SV) and generic object-oriented system event (GOOSE) messages within the substation’s communication network. The framework’s effectiveness is validated through comprehensive simulations and a hardware-in-the-loop (HIL) testbed, demonstrating its ability to sustain substation operations during cyber-attacks and significantly improve the overall resilience of the power grid.

Liu, Chen-Ching (ORCID:0000000289417958)↗

DOE OSTI2017

Statistical Analysis of CO 2 Exposed Wells to Predict Long Term Leakage through the Development of an Integrated Neural-Genetic Algorithm

The objective of this project is to develop a computerized statistical model with the Integrated Neural-Genetic Algorithm (INGA) for predicting the probability of long-term leak of wells in CO 2 sequestration operations. This object has been accomplished by conducting research in three phases: 1) data mining of CO 2 -explosed wells, 2) INGA computer model development, and 3) evaluation of the predictive performance of the computer model with data from field tests. Data mining was conducted for 510 wells in two CO 2 sequestration projects in the Texas Gulf Coast region. They are the Hasting West field and Oyster Bayou field in the Southern Texas. Missing wellbore integrity data were estimated using an analytical and Finite Element Method (FEM) model. The INGA was first tested for performances of convergence and computing efficiency with the obtained data set of high dimension. It was concluded that the INGA can handle the gathered data set with good accuracy and reasonable computing time after a reduction of dimension with a grouping mechanism. A computerized statistical model with the INGA was then developed based on data pre-processing and grouping. Comprehensive training and testing of the model were carried out to ensure that the model is accurate and efficient enough for predicting the probability of long-term leak of wells in CO 2 sequestration operations. The Cranfield in the southern Mississippi was select as the test site. Observation wells CFU31F2 and CFU31F3 were used for pressure-testing, formation-logging, and cement-sampling. Tools run in the wells include Isolation Scanner, Slim Cement Mapping Tool (SCMT), Cased Hole Formation Dynamics Tester (CHDT), and Mechanical Sidewall Coring Tool (MSCT). Analyses of the obtained data indicate no leak of CO 2 cross the cap zone while it is evident that the well cement sheath was invaded by the CO 2 from the storage zone. This observation is consistent with the result predicted by the INGA model which indicates the well has a CO 2 leak-safe probability of 72%. This comparison implies that the developed INGA model is valid for future use in predicting well leak probability.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2020

Development of Operando Nuclear Magnetic Resonance Capabilities for Solid-State Battery Research

Mechanistic information regarding solid-solid interfaces in solid-state batteries remains elusive as its observation requires a non-destructive operando technique. Such a technique does not currently exist. Solid-state nuclear magnetic resonance (NMR) is uniquely suited to address this challenge as it is sensitive to chemistry, structure, and dynamics and can measure buried interfaces. However solid-state NMR requires high speed spinning of the sample at the ‘magic angle’ (MAS) to obtain adequate resolution. The metallic current collectors in a battery are detrimental to spinning in magnetic fields as they generate eddy currents which prevent spinning and dampen the NMR signal. Furthermore, the spinning nature of the MAS NMR experiment requires a wireless means of charging for operando capabilities. These challenges were addressed in this research and operando MAS NMR enabled by optical wireless charging was demonstrated. By limiting the size of the metallic components, we were able to spin a sample holder with electrical leads and a solid-state battery up to a few kilohertz, fast enough for high-resolution NMR. We achieved wireless charging by attaching a photovoltaic cell to the head of the NMR rotor and used a laser to transmit power to the photovoltaic cell. Demonstration of the optical wireless charging was performed by polarizing a liquid electrolyte during an operando MAS NMR measurement. This novel capability is a transformative technique for investigating the mechanistic electrochemical processes in solid-state samples.

25 ENERGY STORAGE↗

DOE OSTI2025

EPCAPE Quick-look Plots

Daily summary and comparison plots for the ARM and guest instruments deployed from February 15, 2023 to February 14, 2024 at Mt. Soledad and Scripps Pier as part of the Eastern Pacific Cloud Aerosol Precipitation Experiment (EPCAPE). The atmospheric observations include aerosol, cloud, thermodynamic, dynamic, and radiative properties organized to provide inter-instrument and inter-site comparisons for each sampling day. The plots are available at the following link: https://wordpress.cels.anl.gov/clouds/epcape-plots/

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS1975

Vibration Responses of Test Structure No. 2 During the Edward Air Force Base Phase of the National Sonic Boom Program

In order to evaluate reaction of people to sonic booms of varying overpressures and time durations, a series of closely controlled and systematic flight tests/studies were conducted from June 3 to June 23, 1966. The dynamic responses of several building structures were measured, with emphasis on a two-story residence structure. Sample acceleration and strain recordings from F-104, B-58, and XB-70 sonic boom exposures are included, along with tabulations of the maximum acceleration and strain values measured for each one of about 140 flight tests. These data are compared with similar measurements for engine noise exposures of the building during simulated landing approaches and takeoffs of KC-135 aircraft.

Findley, D. S.↗

NASA NTRS1984

Orbiting dynamic compression laboratory

In order to examine the feasibility of carrying out dynamic compression experiments on a space station, the possibility of using explosive gun launchers is studied. The question of whether powders of a refractory metal (molybdenum) and a metallic glass could be well considered by dynamic compression is examined. In both cases extremely good bonds are obtained between grains of metal and metallic glass at 180 and 80 kb, respectively. When the oxide surface is reduced and the dynamic consolidation is carried out in vacuum, in the case of molybdenum, tensile tests of the recovered samples demonstrated beneficial ultimate tensile strengths.

Ahrens, T. J.↗

NASA NTRS1990

Plume mechanics and stratocumulus convection

The First ISCCP Regional Experiment (FIRE) marine stratocumulus Intensive Field Observation (IFO) held in July, 1987 produced a data set that is far more comprehensive than data sets from previous stratocumulus experiments. One exciting new development was the use of the 10.6 micron lidar system for cloud-top mapping that was available on the National Center for Atmospheric Research (NCAR) Electra. This system provided a unique look at the small scales of the turbulence in the clouds, images of the turbulent structures that are quantitatively revealed by conditional sampling (e.g., Khalsa and Greenhut, 1987). The behavior of these updrafts and downdrafts is central to the dynamics of the stratocumulus-topped marine boundary layer. FIRE's objectives of understanding cloud dynamics and how they affect the cloud optical depth - which, in turn, is the crucial factor in determining the clouds' albedo - therefore require the investigation of these drafts. Given here are initial results from a simple model capable of simulating moist, entraining plumes that are subject to water phase changes and radiative heating and cooling. These results correspond, therefore, to the 'dry cloud' case discussed by Lilly and Schubert (1980). The model's simplicity limits the realism of the results - the plumes are assumed not to interact, for example - but the role of radiative processes in influencing the plume dynamics is clear. Also revealed is the role the plumes play is maintaining the cloud-top inversion. The model equations and methodology used, and qualitative results are given.

Hanson, Howard P.↗