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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 361 records · Page 20
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Baltimore Social-Environmental Collaborative (BSEC) Doppler Lidar & Derived Products

This repository contains all processed Doppler‐lidar outputs from the PSU lidar deployed for the Baltimore Social‐Environmental Collaborative (BSEC) project. Vertical Stare Scans (fixed‐beam, vertical profiling): 1 Hz backscatter intensity (m⁻¹ sr⁻¹), signal‐to‐noise ratio (unitless), and Doppler vertical‐velocity (m s⁻¹) on ~30 m range gates, stored as CF-compliant NetCDF. Wind Profiles (horizontal‐wind retrieval): daily NetCDF outputs of retrieved horizontal wind speed (m s⁻¹) and direction (degrees), computed from the angled‐scan returns. Profile Statistics (summary statistics on the vertical velocity): 15 min windows (default) of mean, variance, skewness, kurtosis, high-frequency variance, etc., as a function of height; saved as CF-compliant NetCDF files. Boundary Layer Height (BLH) (fuzzy-logic output): 15 min BLH estimates (m), with lower/upper fuzzy bounds (m) and a quality flag (0–4) indicating data status (e.g., no data, good, below range, ran out of signal, cloud-topped). Cloud Base Height (Haar-gradient detection): 15 min estimates of cloud-base height (m) with a cloud-detection quality flag (0–3: none, low, moderate, high). All five product streams are organized by year and date under their own top-level folders (01_Vertical_Stare_Scans/ through 05_Cloud_Height/). Each folder contains a data_ /YYYY/ subdirectory with daily CF-compliant NetCDF outputs (96 windows per day at 15 min intervals). Global attributes in each file include creation history, version (2.0.0), institution, and source. Instrument & MeasurementsThe PSU Doppler Lidar samples aerosol backscatter (m⁻¹ sr⁻¹), signal-to-noise ratio, and radial velocity at ~1 Hz. Vertical stare scans point the beam straight up; after collecting angled scans through multiple elevation angles, the "Wind Profiles" product contains the fully retrieved horizontal wind speed and direction. Data were collected continuously at ~30 m range resolution, with a typical height ceiling of ~12 km. How to Use Open any NetCDF with Python's xarray, MATLAB, or similar CF-compliant tools. Stare scans and angled-scan retrievals (Wind Profiles) are CF-compliant daily NetCDF files. Profile-Statistics, BLH, and Cloud Height files are daily 15 min summaries (96 time steps per file). Inspect the included variables (e.g., vertical_velocity_variance, wind_speed, BLH, cloud_base_height) for your analyses. Use the quality flags (BLH_flag, cloud_flag) to filter out poor-quality retrievals. For more information or questions about processing methods, please contact:Nicholas E. Prince ⟨nec5299@psu.edu⟩Penn State Department of Meteorology & Atmospheric Science

Air Quality↗
DOE OSTI2025

High-throughput multimodal exploration of a nanocrystalline Cu-Ag library

Sputter-deposited, nanocrystalline Cu-Ag thin films produced across a broad compositional and deposition-parameter space were evaluated to unravel the process-structure-property relationships important for creating hard, conductive electrical contacts and coatings. Combinatorial deposition involving pulsed direct current magnetron sputtering of elemental targets enabled swift examination of nearly the full range of alloy compositions and a relevant portion of deposition atomistics. Several high-throughput characterization modalities were employed to evaluate the chemistry, structure, and properties of the films. The resultant hardness, modulus, film density, crystal texture, and resistivity were analyzed in terms of key deposition characteristics (incident atom kinetic energy and incidence angle) predicted by binary-collision, kinematic Monte Carlo simulations. The study revealed improved hardness, parabolic resistivity dependence on composition, and compositional and process dependencies of film tarnishing. The results are discussed in the context of variations in microstructure and film density. Transmission electron microscopy and X-ray diffraction demonstrate several forms of compositional variation including solute segregation to grain boundaries as well as periodic, intragranular compositional modulations. Annealing of a Cu-rich alloy film exhibiting grain boundary segregation showed that this as-deposited, compositional variation is not stable above 100 °C. Finally, the Cu-Ag system is shown to have potential for hard, conductive, tarnish-resistant and room temperature-stable nanocrystalline thin films across the composition space.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Unsteady- and Steady-State Relative Permeability Study with X-ray and Acoustic Monitoring for CO 2 Storage in Deep Saline Aquifers

In this study, we link the multiphase flow measurements with controls of sedimentary structures (e.g., heterogeneity and anisotropy) on relative permeability to variations in ultrasonic velocities for two deep saline aquifer formations (Entrada and Bluff Sandstones) in the San Juan Basin of the Southwestern USA. The rock specimens were extracted from outcrop sites near Durango, CO, USA. They have distinct differences in grain size, cementation composition, and individual chemical amounts, despite both formations being eolian sandstones. We performed a series of unsteady- and steady-state CO 2 -brine relative permeability experiments under capillary-controlled displacement rates. Unsteady-state experiments were conducted at 71 °C and 9.65 MPa; steady-state experiments were conducted at 85 °C and 22.8 MPa and 89 °C and 24.1 MPa for the Bluff and Entrada Sandstones, respectively. During the unsteady experiments, X-ray computed tomography was used to visualize multiphase flow in porous media and quantify saturations during brine drainage under various flow rates. Scan images and saturation profiles indicate that the CO 2 distribution in the pore volume was strongly impacted by the presence of high-angle cross-laminations, heterogeneous rock structure, and direction of bedding orientation. Those factors contribute to dramatic and quick initial breakthroughs and affect the overall saturation dynamics. Steady-state relative permeability tests were conducted at net flow rates of 1 mL/min for both brine drainage and imbibition. During the experimental steps, the CO 2 fractional flow was increased and decreased for both drainage and imbibition scenarios to mimic the front when CO 2 contacts brine and behind the front when brine enters space previously occupied by CO 2 . It was found that compressional velocity decreased, while shear waves slightly increased as brine saturation decreased. The hysteresis effects for the relative permeability and acoustic velocities were distinct. Furthermore, the CO 2 /brine front stability is quantified by applying a mobility ratio approach to spot saturations at which the boundary line between fluids becomes uneven. The results presented in this work can potentially boost the quality and precision of forecasts for the CO 2 storage projects in which the vertical and horizontal core-scale heterogeneity and anisotropy impact the plume migration within host reservoirs.

carbon dioxide (CO2)↗
DOE OSTI2022

Antibody Recognition of CD4-Induced Open HIV-1 Env Trimers

Human immunodeficiency virus type 1 (HIV-1) envelope (Env), a heterotrimer of gp120-gp41 subunits, mediates fusion of the viral and host cell membranes after interactions with the host receptor CD4 and a coreceptor. CD4 binding induces rearrangements in Env trimer, resulting in a CD4-induced (CD4i) open Env conformation. Structural studies of antibodies isolated from infected donors have defined antibody-Env interactions, with one class of antibodies specifically recognizing the CD4i open Env conformation. In this study, we characterized a group of monoclonal antibodies isolated from HIV-1 infected donors (V2i MAbs) that displayed characteristics of CD4i antibodies. Binding experiments demonstrated that the V2i MAbs preferentially recognize CD4-bound open Env trimers. Structural characterizations of V2i MAb-Env-CD4 trimer complexes using single-particle cryo-electron microscopy showed recognition by V2i MAbs using different angles of approach to the gp120 V1V2 domain and the β2/β3 strands on a CD4i open conformation Env with no direct interactions of the MAbs with CD4. We also characterized CG10, a CD4i antibody that was raised in mice immunized with a gp120-CD4 complex, bound to an Env trimer plus CD4. CG10 exhibited characteristics similar to those of the V2i antibodies, i.e., recognition of the open Env conformation, but showed direct contacts to both CD4 and gp120. Structural comparisons of these and previously characterized CD4i antibody interactions with Env provide a suggested mechanism for how these antibodies are elicited during HIV-1 infection.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2024

Constrained patterning of orientated metal chalcogenide nanowires and their growth mechanism

One-dimensional metallic transition-metal chalcogenide nanowires (TMC-NWs) hold promise for interconnecting devices built on two-dimensional (2D) transition-metal dichalcogenides, but only isotropic growth has so far been demonstrated. Here we show the direct patterning of highly oriented Mo 6 Te 6 NWs in 2D molybdenum ditelluride (MoTe 2 ) using graphite as confined encapsulation layers under external stimuli. The atomic structural transition is studied through in-situ electrical biasing the fabricated heterostructure in a scanning transmission electron microscope. Atomic resolution high-angle annular dark-field STEM images reveal that the conversion of Mo 6 Te 6 NWs from MoTe 2 occurs only along specific directions. Combined with first-principles calculations, we attribute the oriented growth to the local Joule-heating induced by electrical bias near the interface of the graphite-MoTe 2 heterostructure and the confinement effect generated by graphite. Using the same strategy, we fabricate oriented NWs confined in graphite as lateral contact electrodes in the 2H-MoTe 2 FET, achieving a low Schottky barrier of 11.5 meV, and low contact resistance of 43.7 Ω µm at the metal-NW interface. Our work introduces possible approaches to fabricate oriented NWs for interconnections in flexible 2D nanoelectronics through direct metal phase patterning.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Baltimore Social-Environmental Collaborative (BSEC) Doppler Lidar & Derived Products

This repository contains all processed Doppler‐lidar outputs from the PSU lidar deployed for the Baltimore Social‐Environmental Collaborative (BSEC) project. Vertical Stare Scans (fixed‐beam, vertical profiling): 1 Hz backscatter intensity (m⁻¹ sr⁻¹), signal‐to‐noise ratio (unitless), and Doppler vertical‐velocity (m s⁻¹) on 30 m range gates (and 3 m range gates), stored as CF-compliant NetCDF. Wind Profiles (horizontal‐wind retrieval): daily NetCDF outputs of retrieved horizontal wind speed (m s⁻¹) and direction (degrees), computed from the angled‐scan returns. Profile Statistics (summary statistics on the vertical velocity): 15 min windows (default) of mean, variance, skewness, kurtosis, high-frequency variance, etc., as a function of height; saved as CF-compliant NetCDF files. Boundary Layer Height (BLH) (fuzzy-logic output): 15 min BLH estimates (m), with lower/upper fuzzy bounds (m) and a quality flag (0–4) indicating data status (e.g., no data, good, ran out of signal, below range, cloud-topped). Cloud Base Height (Haar-gradient detection): 10 min estimates of cloud-base height (m). All five product streams are organized by year and date under their own top-level folders (01_Vertical_Stare_Scans/ through 05_Cloud_Height/). Each folder contains a data_ /YYYY/ subdirectory with daily CF-compliant NetCDF outputs (96 windows per day at 15 min intervals). Global attributes in each file include creation history, version (3.0.0), institution, and source. Instrument & MeasurementsThe PSU Doppler Lidar samples aerosol backscatter (m⁻¹ sr⁻¹), signal-to-noise ratio, and radial velocity at ~1 Hz. Vertical stare scans point the beam straight up; after collecting angled scans through multiple elevation angles, the "Wind Profiles" product contains the fully retrieved horizontal wind speed and direction. Data were collected continuously at ~30 m range resolution (and 3 m for the year of 2025), with a typical height ceiling of ~12 km. How to Use Open any NetCDF with Python's xarray, MATLAB, or similar CF-compliant tools. Stare scans and angled-scan retrievals (Wind Profiles) are CF-compliant daily NetCDF files. Profile-Statistics, BLH, and Cloud Height files are daily 15 min (10 min for Cloud Heights) summaries (96 time steps per file). Inspect the included variables (e.g., vertical_velocity_variance, wind_speed, BLH, cloud_base_height) for your analyses. Use the quality flags (BLH_flag, cloud_flag) to filter out poor-quality retrievals. For more information or questions about processing methods, please contact:Nicholas E. Prince ⟨nec5299@psu.edu⟩Penn State Department of Meteorology & Atmospheric Science

Air Quality↗
DOE OSTI2026

Baltimore Social-Environmental Collaborative (BSEC) Doppler Lidar & Derived Products

This repository contains all processed Doppler‐lidar outputs from the PSU lidar deployed for the Baltimore Social‐Environmental Collaborative (BSEC) project. Vertical Stare Scans (fixed‐beam, vertical profiling): 1 Hz backscatter intensity (m⁻¹ sr⁻¹), signal‐to‐noise ratio (unitless), and Doppler vertical‐velocity (m s⁻¹) on 30 m range gates (and 3 m range gates), stored as CF-compliant NetCDF. Wind Profiles (horizontal‐wind retrieval): daily NetCDF outputs of retrieved horizontal wind speed (m s⁻¹) and direction (degrees), computed from the angled‐scan returns. Profile Statistics (summary statistics on the vertical velocity): 15 min windows (default) of mean, variance, skewness, kurtosis, high-frequency variance, etc., as a function of height; saved as CF-compliant NetCDF files. Boundary Layer Height (BLH) (fuzzy-logic output): 15 min BLH estimates (m), with lower/upper fuzzy bounds (m) and a quality flag (0–4) indicating data status (e.g., no data, good, ran out of signal, below range, cloud-topped). Cloud Base Height (Haar-gradient detection): 10 min estimates of cloud-base height (m). All five product streams are organized by year and date under their own top-level folders (01_Vertical_Stare_Scans/ through 05_Cloud_Height/). Each folder contains a data_ /YYYY/ subdirectory with daily CF-compliant NetCDF outputs (96 windows per day at 15 min intervals). Global attributes in each file include creation history, version (3.0.1), institution, and source. Instrument & MeasurementsThe PSU Doppler Lidar samples aerosol backscatter (m⁻¹ sr⁻¹), signal-to-noise ratio, and radial velocity at ~1 Hz. Vertical stare scans point the beam straight up; after collecting angled scans through multiple elevation angles, the "Wind Profiles" product contains the fully retrieved horizontal wind speed and direction. Data were collected continuously at ~30 m range resolution (and 3 m for the year of 2025), with a typical height ceiling of ~12 km. How to Use Open any NetCDF with Python's xarray, MATLAB, or similar CF-compliant tools. Stare scans and angled-scan retrievals (Wind Profiles) are CF-compliant daily NetCDF files. Profile-Statistics, BLH, and Cloud Height files are daily 15 min (10 min for Cloud Heights) summaries (96 time steps per file). Inspect the included variables (e.g., vertical_velocity_variance, wind_speed, BLH, cloud_base_height) for your analyses. Use the quality flags (BLH_flag, cloud_flag) to filter out poor-quality retrievals. For more information or questions about processing methods, please contact:Nicholas E. Prince ⟨nec5299@psu.edu⟩Penn State Department of Meteorology & Atmospheric Science

Air Quality↗
DOE OSTI2022

Microstructure changes during failure of PVDF-based photovoltaic backsheets

The backsheet layer of a solar module provides a safety and environmental barrier to the high voltages running through the photovoltaic (PV) cells and electrical contacts within the core of the module. However, in the past decade, backsheet cracking has become one of the most observed failure modes in PV module field surveys. In this work, the degradation of polyvinylidene fluoride (PVDF)-based backsheets is explored. Backsheet samples are either exposed to accelerated laboratory aging (UV light, heat, and moisture) or collected from the field. Fourier transform infrared and Raman spectroscopy, fragmentation testing, atomic force and scanning electron microscopy, and small-angle neutron scattering are combined to develop an understanding of how chemistry and microstructure evolve during aging. Chemical degradation, surface pitting, polymer phase changes, and anisotropic polymer domains are all observed in aged backsheet samples. The results provide insight into the degradation mechanisms that lead to cracking and field failure of PVDF-based backsheets. The comparison of aged PVDF-based backsheets helps to lay the groundwork for limiting polymer-based failure modes in PV modules.

PVDF↗
DOE OSTI2022

Effect of grain dissolution on sloping ground

The static and dynamic stability of natural or constructed slopes can be affected by dissolution or dissolution-like phenomena. Their underlying mechanisms, however, remain unclear. New experimental results and discrete element simulations provide particle-level and macroscale information on the consequences of mineral dissolution on slope behavior. At the microscale, load-carrying grain arches develop around dissolving particles, the porosity increases, and contact force chains evolve to form a honeycomb topology. At the macroscale, while vertical settlements are the prevailing deformation pattern, lateral granular movements that create mass wasting are prominent in sloping ground, even under the quasi-static granular loss. Horizontal grain displacement is maximum at the surface and decreases linearly with the distance from the slope surface to become zero at the bottom boundaries, much like vertical granular displacement along the depth. Sediments with smaller friction angles and steeper slopes experience greater displacement, both vertically and horizontally. Slopes become flatter after dissolution, with the reduction in slope angle directly related to the loss in ground elevation, ΔH/H o . Yet, because of the porous fabric that results from dissolution, vertical shortening is less than the upper bound, estimated from the loss in the solid mass fraction, ΔH/H o ≈SF. Under water-saturated conditions, the post-dissolution fabric may lead to sudden undrained shear and slope slide.

42 ENGINEERING↗
DOE OSTI2022

Local conformations and heterogeneities in structures and dynamics of isotactic polypropylene adsorbed onto carbon fiber

Carbon fiber (CF) reinforced polymers (CFRPs) have experienced widespread use in various industries. One of the most important parameters that controls the macroscopic property of CFRPs is the interface between a polymer matrix and CF. There is growing evidence to suggest the formation of a bound polymer layer (BPL), i.e., polymer chains that physically adsorb on a filler surface. However, this interface is always in contact with the thicker part of a polymer matrix, rendering its understanding a difficult task. Therein, we use CF-reinforced isotactic polypropylene (iPP) as a rational CFRP. To characterize the BPL on the CF surface, we extracted it from the CFRP using solvent-rinsing with p-xylene. The physical and thermal properties of the BPL were characterized by differential scanning calorimetry and thermogravimetric analysis, while its microscopic structures and dynamics were probed by small-angle neutron scattering and quasi-elastic neutron scattering (QENS) techniques. Subsequently, we employed atomistic molecular dynamics (MD) simulations to complement the QENS results above the bulk melting temperature and reveal details that were experimentally inaccessible. In this work, we observed that the degree of crystallinity of the BPL was quite lower than the bulk, while the melting temperature of the BPL remained the same as the bulks. Within the given length and time scales probed by QENS and MD, we also observed that most of the bound chains were mobile, with the formation of a high-density region (less than 1 nm in thickness) near the CF surface. The segmental dynamics of the bound chains probed by both QENS and MD were also much faster than those of the free chains, possibly due to the presence of a free surface region at the topmost surface of the BPL. Furthermore, the MD results demonstrated that the backbone chains and side groups lie nearly flat on the CF surface, which is the driving force for the flattening process of the iPP BPL to overcome the conformational entropy loss in the total free energy.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Effect of workpiece curvature on the tool influence function during hemispherical sub-aperture tool glass polishing

The influence of workpiece curvature on the tool influence function spot during polishing of fused silica glass with cerium oxide slurry, while using a rotating hemispherical pad-foam tool for a wide variety of process conditions (tool displacement, inclination angle, and rotation rate), has been investigated. (Workpiece curvature ranged from 500 mm radius concave to 43 mm radius convex.) The TIF spot decreases in diameter and increases in the peak removal rate on more convex workpieces. In contrast, the TIF spot increases both in diameter and peak removal rate on more concave workpieces. For the range of workpiece curvatures investigated, both the spot size and the peak removal rate changed significantly, as much as 2 times. An elastic sphere–sphere contact mechanics model, which utilizes both a modified displacement (that leads to a change in the applied load) as well as a mismatch factor (that influences the pressure distribution shape), has been developed. Furthermore, the model was validated using both offline load-displacement measurements and finite-element analysis simulations. The model quantitatively describes the measured change in the relative contact diameter and relative pressure distribution, as well as semiquantitively describes the change in the relative volumetric removal rate on a large variety of TIF spots. The change in the volumetric removal rate for convex workpieces is a result of the balance between a decreasing spot size (reducing removal) and an increasing peak pressure (increasing removal), which usually results in relatively small changes in volumetric removal. In the case of concave workpieces, the volumetric removal rate change is also governed by a similar balance, but the spot size increase contribution dominates, resulting in a significant increase in volumetric removal rate. Understanding these trends can enable methods to add greater determinism during the fabrication of freeform optics by adjusting polishing parameters (such as dwell time) while the tool translates along a workpiece surface with different local curvatures.

47 OTHER INSTRUMENTATION↗
DOE OSTI2020

Phase-Exchange-Driven Wake-Up and Fatigue in Ferroelectric Hafnium Zirconium Oxide Films

Ferroelectric hafnium zirconium oxide holds great promise for a broad spectrum of complementary metal–oxide–semiconductor (CMOS) compatible and scaled microelectronic applications, including memory, low-voltage transistors, and infrared sensors, among others. An outstanding challenge hindering the implementation of this material is polarization instability during field cycling. Herein, the nanoscale phenomena contributing to both polarization fatigue and wake-up are reported. Using synchrotron X-ray diffraction, the conversion of non-polar tetragonal and polar orthorhombic phases to a non-polar monoclinic phase while field cycling devices comprising noble metal contacts is observed. This phase exchange accompanies a diminishing ferroelectric remanent polarization and provides device-scale crystallographic evidence of phase exchange leading to ferroelectric fatigue in these structures. A reduction in the full width at half-maximum of the superimposed tetragonal (101) and orthorhombic (111) diffraction reflections is observed to accompany wake-up in structures comprising tantalum nitride and tungsten electrodes. Combined with polarization and relative permittivity measurements, the observed peak narrowing and a shift in position to lower angles is attributed, in part, to a phase exchange of the non-polar tetragonal to the polar orthorhombic phase during wake-up. These results provide insight into the role of electrodes in the performance of hafnium oxide-based ferroelectrics and mechanisms driving wake-up and fatigue, and demonstrate a non-destructive means to characterize the phase changes accompanying polarization instabilities.

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

Hydrogen–Deuterium Exchange Mass Spectrometry Identifies Local and Long-Distance Interactions within the Multicomponent Radical SAM Enzyme, PqqE

Interactions among proteins and peptides are essential for many biological activities including the tailoring of peptide substrates to produce natural products. The first step in the production of the bacterial redox cofactor pyrroloquinoline quinone (PQQ) from its peptide precursor is catalyzed by a radical SAM (rSAM) enzyme, PqqE. We describe the use of hydrogen–deuterium exchange mass spectrometry (HDX-MS) to characterize the structure and conformational dynamics in the protein–protein and protein–peptide complexes necessary for PqqE function. HDX-MS-identified hotspots can be discerned in binary and ternary complex structures composed of the peptide PqqA, the peptide-binding chaperone PqqD, and PqqE. Structural conclusions are supported by size-exclusion chromatography coupled to small-angle X-ray scattering (SEC-SAXS). HDX-MS further identifies reciprocal changes upon the binding of substrate peptide and S-adenosylmethionine (SAM) to the PqqE/PqqD complex: long-range conformational alterations have been detected upon the formation of a quaternary complex composed of PqqA/PqqD/PqqE and SAM, spanning nearly 40 Å, from the PqqA binding site in PqqD to the PqqE active site Fe 4 S 4 . Interactions among the various regions are concluded to arise from both direct contact and distal communication. The described experimental approach can be readily applied to the investigation of protein conformational communication among a large family of peptide-modifying rSAM enzymes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Investigating Lignin Aggregation and Interactions with Solvents during γ-Valerolactone (GVL) Pretreatment: A Combined Small Angle Neutron Scattering and Molecular Simulations Study

The strong tendency of lignin to aggregate in solution, coupled with limited understanding of how its molecular structure governs this behavior, hinders its effective utilization in biorefineries. Here, in this study, we investigated the solution behavior of lignin extracted from poplar using γ-valerolactone/water (GVL/H2O, 9:1 wt/wt) through combined small-angle neutron scattering (SANS) and molecular dynamics (MD) simulations. Lignin samples obtained at 100 °C (L100) and 120 °C (L120) differed in β–O–4 content, hydroxyl distribution, and S/G ratio, enabling direct assessment of how molecular composition governs solvation and aggregation. SANS showed that L120 formed rigid and elongated cylindrical aggregates at 25 °C that transitioned to more flexible spheroidal structures by 50 °C and remained stable up to 80 °C, whereas L100 adopted globular aggregates that progressively collapsed with increasing temperature. MD simulations reinforced these observations by showing that S-rich (L120-like) oligomers had larger radii of gyration, stronger solvent coordination driven by methoxy groups, and fewer lignin–lignin contacts. In contrast, G-rich (L100-like) oligomers displayed persistent aggregation and lower solubility. Collectively, these results reveal that increased aromatic methoxylation enhances lignin–solvent interactions and suppresses self-association, whereas reduced methoxylation and higher β–O–4 content promote persistent aggregation into colloid-like structures with restricted solvent penetration into the aggregate interior.

biorefinery pretreatment↗
DOE OSTI2023

Comparison of methods to derive infrared optical constants for organic materials for optical modeling

Reflectance spectroscopy, especially at infrared wavelengths, is often used for contact, standoff, and remote sensing of solid materials. The reflectance spectra of solids, however, are complex, relying on many factors, even for the same material. Such phenomena can be modeled if the optical constants as a function of wavelength or wavenumber, n(?) and k(?), are known. Methods to measure the optical constants of solids, however, are challenging, particularly for powdered materials. For powdered materials, a pressed pellet of the neat material is often used when a crystalline specimen is not available. In this work, three techniques, including ellipsometry, single-angle reflectance and KBr transmission spectroscopy, are applied to an organic material, acetaminophen, for comparison, and the effects on the modeled spectra are shown.

ellipsometry, infrared (IR) spectroscopy, FTIR, hy↗
DOE OSTI2020

Subtle changes in hydrogen bond orientation result in glassification of carbon capture solvents

Water-lean CO 2 capture solvents show promise for more efficient and cost-effective CO 2 capture, although their long-term behavior in operation has yet to be well studied. New observations of extended structure solvent behavior show that some solvent formulations transform into a glass-like phase upon aging at operating temperatures after contact with CO 2 . The glassification of a solvent would be detrimental to a carbon-capture process due to plugging of infrastructure, introducing a critical need to decipher the underlying principles of this phenomenon to prevent it from happening. In this work, we present the first integrated theoretical and experimental study to characterize the nano-structure of metastable and glassy states of an archetypal single-component alkanolguanidine carbon-capture solvent and assess how minute changes in atomic-level interactions convert the solvent between metastable and glass-like states. Small-angle neutron scattering and neutron diffraction coupled with small- and wide-angle X-ray scattering analysis demonstrate that minute structural changes in solution precipitae reversible aggregation of zwitterionic alkylcarbonate clusters in solution. Our findings indicate that our test system, an alkanolguanidine, exhibits a first-order phase transition, similar to a glass transition, at approximately 40 °C—close to the operating absorption temperature for post-combustion CO 2 capture processes. We anticipate that these phenomena are not specific to this system, but are present in other classes of colvents as well. We discuss how molecular-level interactions can have vast implications for solvent-based carbon-capture technologies, concluding that fortunately in this case, glassification of water-lean solvents can be avoided as long as the solvent is run above its glass transition temperature.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Side-Chain and Ring-Size Effects on Permeability in Artificial Water Channels

Artificial water channels (AWCs) have emerged as a promising framework for stable water permeation, with water transport rates comparable to aquaporins (3.4–40.3 × 10 8 H 2 O/channel/s). In this study, we probe the influence of ring-size and side-chain length on the water permeability observed within a class of AWCs termed ligand-appended pillar[n]arenes (LAPs) that have an adjustable ring-size (m) and side-chain length (n). Through all-atom molecular dynamics simulations, we calculate the permeability of these channels using the collective diffusion model and find their permeabilities. We characterize the mechanistic influence of pillar[n]arene ring-size and side-chain length on the channel water permeability by analyzing the characteristics of the internal permeating water-wire and the surrounding channel structure. We observe that water permeability decreases as a function of increasing ring-size due to increases in hydrophilic contacts between the permeating water-wire and the oxygen groups on the channel wall. Further, we observe an increase in water permeability as a function of side-chain length due to increased partitioning of the channel terminal groups into the hydrophilic blocks of the surrounding bilayer. For the LAP6 channel, with increase in side-chain length, the distance between terminal groups increases and leads to an increase in pore size, thereby enhancing water permeability. In the case of LAP5, as side-chain length increases, the channel displays a compensatory effect between tilt and bend angle due to the flexible side-chains. Such flexibility leads to higher terminal group partitioning in the hydrophilic blocks of the bilayer and extends the permeating water-wire. Furthermore, this increase in water-wire length and hydrophilic block access overcomes the nonmonotonic pore size trend in pillar[5]arene channels.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Modelling the limiter ramp-up of WEST for addressing the future challenges of ITER

This paper presents a joint experimental and numerical investigation into the physics of long limited plasma ramp-up in tokamaks with tungsten (W) first walls, a critical phase for ITER operation. The comparison between the average plasma quantities simulated using the SolEdge-HDG code and the measurements taken during three successive WEST discharges after boronisation shows how challenging it is to predict this phase. While simulations reproduce the general trends at the midplane, with reasonable match in density profiles, they consistently underestimate core temperatures possibly due to too large perpendicular heat conductivity. On the contrary, at the high field side (HFS) limiter, simulations overestimate the measured quantities, and highlights the limitation of using Bohm boundary conditions at grazing magnetic angles. Experimental measurements reveal that the boron layer is rapidly eroded, on a timescale comparable to a single ITER discharge. The subsequent transition from a boron-coated to a tungsten wall increases recycling and significantly degrades the core plasma, reducing the electron temperature by nearly half due to W contamination, despite wall parameters remaining stable. Furthermore, comparisons with Langmuir probes, bolometry, reflectometry, and spectroscopy indicate that the experimental far scrape-Off layer (SOL) is significantly wider than simulated. This wide SOL implies that boron erosion extends along the entire HFS limiter rather than being confined to the contact point. This work highlights some characteristics of the plasma during this phase of the discharge and emphasizes the current modelling issues that need to be resolved in order to obtain reliable predictions concerning the ITER ramp-up.

ITER↗