Electrospinning Induced Orientation of Protein Fibrils
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99 GENERAL AND MISCELLANEOUS↗
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Density changes in amorphous silicon induced by swift heavy ions
For this study, pure and gold-doped amorphous silicon membranes were irradiated with swift heavy ions (75 MeV Ag or 1.1 GeV Au ions) and studied using small-angle x-ray scattering. The samples that were irradiated with 1.1 GeV Au ions produced a scattering pattern consistent with core-shell-type ion tracks of 2.0 ± 0.1 nm (core) and 7.0 ± 0.3 nm (total) radius irrespective of gold doping, consistent with radii previously observed. The density in the core is nearly 4% different from that of the surrounding material. The entire track (core + shell) is slightly less dense than the surrounding material, yielding an expansion or hammering constant A of 0.036 ± 0.003 nm 2 per ion track, consistent with the macroscopic “hammering” deformation. No tracks were found in samples irradiated with 75 MeV Ag ions, and no signature specific to the gold impurity doping could be observed.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Desmearing two-dimensional small-angle neutron scattering data by central moment expansions
Resolution smearing is a critical challenge in the quantitative analysis of two-dimensional small-angle neutron scattering (SANS) data, particularly in studies of soft-matter flow and deformation using SANS. Here, we present a central moment expansion technique to address smearing in anisotropic scattering spectra, offering a model-free desmearing methodology. By accounting for directional variations in resolution smearing and enhancing computational efficiency, this approach reconstructs desmeared intensity distributions from smeared experimental data. Computational benchmarks using interacting hard-sphere fluids and Gaussian chain models validate the accuracy of the method, while simulated noise analyses confirm its robustness under experimental conditions. Experimental validation using rheological SANS data from shear-induced micellar structures demonstrates the practicality and effectiveness of the proposed algorithm. The desmearing technique provides a powerful tool for advancing the quantitative analysis of anisotropic scattering patterns, enabling precise insights into the interplay between material microstructure and macroscopic flow behavior.
anisotropic scattering spectra↗
In Situ X-ray Scattering Reveals Coarsening Rates of Superlattices Self-Assembled from Electrostatically Stabilized Metal Nanocrystals Depend Nonmonotonically on Driving Force
Self-assembly of colloidal nanocrystals (NCs) into superlattices (SLs) is an appealing strategy to design hierarchically organized materials with promising functionalities. Mechanistic studies are still needed to uncover the design principles for SL self-assembly, but such studies have been difficult to perform due to the fast time and short length scales of NC systems. To address this challenge, we developed an apparatus to directly measure the evolving phases in situ and in real time of an electrostatically stabilized Au NC solution before, during, and after it is quenched to form SLs using small-angle X-ray scattering. By developing a quantitative model, we fit the time-dependent scattering patterns to obtain the phase diagram of the system and the kinetics of the colloidal and SL phases as a function of varying quench conditions. The extracted phase diagram is consistent with particles whose interactions are short in range relative to their diameter. We find the degree of SL order is primarily determined by fast (subsecond) initial nucleation and growth kinetics, while coarsening at later times depends nonmonotonically on the driving force for self-assembly. We validate these results by direct comparison with simulations and use them to suggest dynamic design principles to optimize the crystallinity within a finite time window. The combination of this measurement methodology, quantitative analysis, and simulation should be generalizable to elucidate and better control the microscopic self-assembly pathways of a wide range of bottom-up assembled systems and architectures.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Mixed gain detector configurations for time-resolved X-ray solution scattering
X-ray detection at X-ray free-electron lasers is challenging in part due to the XFEL's extremely short and intense X-ray pulses. Experimental measurements are further complicated by the large fluctuations inherent to the self-amplified spontaneous emission process producing the X-rays. At the Linac Coherent Light Source the ePix10ka2M detector offers multiple gain modes, and auto-ranging between these, to increase the dynamic range while retaining low noise. For diffuse scattering techniques, such as time-resolved X-ray solution scattering, where the shape of the scattering pattern largely does not change between exposures, a fixed mix of different gain modes offers many of the same advantages as auto-ranging. We find that configuring individual ASICs in separate gain modes does not impact the intensity linearity of the gain response and has a limited effect on the effective dynamic range in regions with different gain mode settings while avoiding the complexities of auto-ranging. Small (<5%) non-linear gain contributions arise when pixels on the same ASIC are configured in different gain modes. We present a configuration scheme that is designed to select the optimal mixed gain configuration to minimize effects of saturation in the high-/medium-gain region, while maximizing the number of pixels with higher gain to improve the signal-to-noise ratio.
46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
Toward Discord : Code for Simulating Continuous Spin Systems
A new computational tool to simulate classical spin systems with frustrated crystal structures is presented. Complementary single- and cluster-spin flip algorithms are implemented to calculate the diffuse scattering patterns, spin-pair correlations, and thermodynamic quantities. Test cases of geometrically frustrated kagome, pyrochlore, and cubic systems are detailed. Two recent scientific cases are also shown here. This new method, together with recent developments of the rmc-discord package (https://github.com/zjmorgan/rmc-discord), represent integrated and strategic step in a complete forward and reverse Monte Carlo framework discord.
36 MATERIALS SCIENCE↗
Local chemical ordering of a neutron-irradiated CrFeMnNi compositionally complex alloy
While ion-irradiation studies are a critical first step in studying compositionally complex alloys (CCAs) for nuclear applications, they do not capture all the microstructural changes occurring under the low irradiation dose rates and different particles’ scattering patterns experienced in a nuclear reactor setting. To explore these phenomena in reactor-relevant conditions for the first time in CCA, the single-phase solid-solution Cr 10 Fe 30 Mn 30 Ni 30 was neutron irradiated up to 6.61 displacements per atom at 395 and 579 °C. Irradiation-enhanced local chemical ordering (LCO) well beyond the range of short range ordering was observed, and is predicted to be the precursor to the precipitation of a coherent Ni-Mn L1 0 phase and a Cr-rich α’ phase, though TEM analysis did not indicate the presence of either in any irradiation condition. The line density of faulted dislocation loops decreased from 6.47 to 1.69 ∙ 10 15 m -2 from 3.43 to 6.61 dpa at 579 °C despite no appreciable faulted loop content in the unirradiated material. LCO is expected to increase the complexity of the energy landscape within this alloy, restricting interstitial point defect mobility and creating local regions of greater stacking fault energy. These contribute to the negative correlation between irradiation dose and faulted dislocation loop density in this study, as well as the lack of void swelling observed.
36 MATERIALS SCIENCE↗
Feasibility of X-ray scattering for tracer-free liquid-phase thermometry for multiphase flows
The feasibility of liquid temperature measurements using X-ray scattering is investigated for liquids with varying properties (water, ethanol, and n-dodecane) on beamline 7-BM at the Advanced Photon Source at Argonne National Laboratory. The temperature is inferred through the change in the scattering pattern from the liquid as a function of temperature using partial least squares regression. An accuracy of ~98% or higher was achieved enabling measurements for a wide range of applications.
42 ENGINEERING↗
Combining Mass Spectrometry of Picoliter Samples with a Multicompartment Electrodynamic Trap for Probing the Chemistry of Droplet Arrays
Single droplet levitation provides contactless access to the microphysical and chemical properties of micrometer-sized samples. Most applications of droplet levitation to chemical and biological systems use nondestructive optical techniques to probe droplet properties. To provide improved chemical specificity, we coupled a multicompartment quadrupole electrodynamic trap (QET) with single droplet mass spectrometry. Our QET continuously traps a monodisperse droplet population (tens to hundreds of droplets) and allows for the simultaneous sizing of a single droplet using its Mie scattering pattern. Single droplets are subsequently ejected into the ionization region of an ambient pressure inlet mass spectrometer. We optimized two complementary soft ionization techniques for picoliter aqueous droplets: (1) paper spray (PS) ionization and (2) thermal desorption glow discharge (TDGD) ionization. Both techniques detect oxygenated organic acids in single droplets, with signal-to-noise ratios >100 and detection limits on the order of 10 pg. Sensitivity and reproducibility across single droplets are driven by the droplet deposition location and spray stability in PS-MS and the ionization region humidity and analyte evaporation rate in TDGD-MS. Importantly, the analyte evaporation rate can control the TDGD-MS quantitative capability because high evaporation rates result in significant ion suppression. Additionally, this effect is mitigated by optimizing the vaporization temperature, droplet size range, and analyte volatility. We demonstrate quantitative and reproducible measurements with a droplet internal standard (<10% RSD) and compare the sensitivity of PS-MS and TDGD-MS. Finally, we demonstrate the application of QET-MS to the study of heterogeneous chemical kinetics with the reaction of gas phase O 3 and aqueous maleic acid droplets.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Tip-Enhanced Raman Nanospectroscopy of Smooth Spherical Gold Nanoparticles
We record nanoscale-resolved chemical images of thiobenzonitrile (TBN)-functionalized smooth gold nanospheres on silicon via tip-enhanced Raman (TER) nano-spectroscopy. The recorded images trace the nascence of the familiar doughnut-shaped scattering profile of nanoparticles on silicon at its origin (the particle surface), which appears as a horseshoe-shaped scattering pattern under our experimental conditions. The local optical field maps are in agreement with their simulated finite-difference time-domain analogues. Analysis of the recorded spectra with the aid of ab initio molecular dynamics-based Raman spectral simulations further suggests that optical rectification and molecular charging take place throughout the course of atomic force microscopy-based TER nanoscale chemical imaging.
Bhattarai, Ashish↗
Crystal Structure of Colloidally Prepared Metastable Ag 2 Se Nanocrystals
Structural polymorphism is known for many bulk materials; however, on the nanoscale metastable polymorphs tend to form more readily than in the bulk, and with more structural variety. One such metastable polymorph observed for colloidal Ag 2 Se nanocrystals has traditionally been referred to as the “tetragonal” phase. While there are reports on the chemistry and properties of this metastable polymorph, its crystal structure, and therefore electronic structure, has yet to be determined. We report that an anti-PbCl 2 -like structure type (space group P2 1 /n) more accurately describes the powder X-ray diffraction and X-ray total scattering patterns of colloidal Ag 2 Se nanocrystals prepared by several different methods. Density functional theory (DFT) calculations indicate that this anti-PbCl 2 -like Ag 2 Se polymorph is a dynamically stable, narrow-band-gap semiconductor. Here, the anti-PbCl 2 -like structure of Ag 2 Se is a low-lying metastable polymorph at 5–25 meV/atom above the ground state, depending on the exchange-correlation functional used.
77 NANOSCIENCE AND NANOTECHNOLOGY↗
Biopolymer-Templated Titania Film Formation for Nanostructured Coatings Revealed by Machine Learning-Supported Time-Resolved Analysis
This study presents a machine learning approach to derive the film formation of biopolymer-templated titania nanostructures during spray deposition, in combination with in situ grazing-incidence small-angle X-ray scattering (GISAXS). A neural network trained on synthetic GISAXS data directly predicts domain-size distributions from experimental two-dimensional scattering patterns, capturing the full kinetics of nanostructure evolution with high temporal resolution. The predictions reveal hierarchical size distributions and periodic growth features, consistent with layer-by-layer spray deposition and validated by complementary scanning electron microscopy (SEM) imaging. Quantitative comparison with conventional parametric GISAXS fits shows good qualitative agreement, with systematic differences explained by domain-shape assumptions and resolved by applying a geometric scaling factor. Simulated SEM-like surfaces derived from neural network outputs reproduce the porous, foam-like nanoscale morphology observed experimentally, reinforcing the method’s credibility. This integrated approach enables real-time, nondestructive, statistically averaged monitoring of bulk nanostructure development in functional coatings, offering a scalable methodology to accelerate the characterization and process control of sustainably manufactured nanostructured titania films for energy-related applications such as photocatalysis and photovoltaics.
Heger, JulianEliah↗
Polarized X-ray scattering measures molecular orientation in polymer-grafted nanoparticles
Polymer chains are attached to nanoparticle surfaces for many purposes, including altering solubility, influencing aggregation, dispersion, and even tailoring immune responses in drug delivery. The most unique structural motif of polymer-grafted nanoparticles (PGNs) is the high-density region in the corona where polymer chains are stretched under significant confinement, but orientation of these chains has never been measured because conventional nanoscale-resolved measurements lack sensitivity to polymer orientation in amorphous regions. Here, we directly measure local chain orientation in polystyrene grafted gold nanoparticles using polarized resonant soft X-ray scattering (P-RSoXS). Using a computational scattering pattern simulation approach, we measure the thickness of the anisotropic region of the corona and extent of chain orientation within it. These results demonstrate the power of P-RSoXS to discover and quantify orientational aspects of structure in amorphous soft materials and provide a framework for applying this emerging technique to more complex, chemically heterogeneous systems in the future.
77 NANOSCIENCE AND NANOTECHNOLOGY↗
A database of synthetic inelastic neutron scattering spectra from molecules and crystals
Abstract Inelastic neutron scattering (INS) is a powerful tool to study the vibrational dynamics in a material. The analysis and interpretation of the INS spectra, however, are often nontrivial. Unlike diffraction, for which one can quickly calculate the scattering pattern from the structure, the calculation of INS spectra from the structure involves multiple steps requiring significant experience and computational resources. To overcome this barrier, a database of INS spectra consisting of commonly seen materials will be a valuable reference, and it will also lay the foundation of advanced data-driven analysis and interpretation of INS spectra. Here we report such a database compiled for over 20,000 organic molecules and over 10,000 inorganic crystals. The INS spectra are obtained from a streamlined workflow, and the synthetic INS spectra are also verified by available experimental data. The database is expected to greatly facilitate INS data analysis, and it can also enable the utilization of advanced analytics such as data mining and machine learning. Notice: This manuscript has been authored by UT-Battelle, LLC under Contract No. DE-AC05-00OR22725 with the U.S. Department of Energy. The United States Government retains and the publisher, by accepting the article for publication, acknowledges that the United States Government retains a non-exclusive, paid-up, irrevocable, world-wide license to publish or reproduce the published form of this manuscript, or allow others to do so, for United States Government purposes. The Department of Energy will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan ( http://energy.gov/downloads/doe-public-access-plan ).
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
Structure retrieval in liquid-phase electron scattering
Electron scattering on liquid samples has been enabled recently by the development of ultrathin liquid sheet technologies. The data treatment of liquid-phase electron scattering has been mostly reliant on methodologies developed for gas electron diffraction, in which theoretical inputs and empirical fittings are often needed to account for the atomic form factor and remove the inelastic scattering background. In this work, we present an alternative data treatment method that is able to retrieve the radial distribution of all the charged particle pairs without the need of either theoretical inputs or empirical fittings. Here, the merits of this new method are illustrated through the retrieval of real-space molecular structure from experimental electron scattering patterns of liquid water, carbon tetrachloride, chloroform, and dichloromethane.
74 ATOMIC AND MOLECULAR PHYSICS↗
Probing nonlinear velocity profiles of shear-thinning, nematic platelet dispersions in Couette flow using x-ray photon correlation spectroscopy
In this study, we report experiments employing x-ray photon correlation spectroscopy (XPCS) to characterize the velocity profiles of complex fluids in Couette flow. The approach involves modeling the XPCS correlation functions obtained with the incident x-ray beam passing tangentially through the Couette cell gap at various distances from the inner wall. We first demonstrate the technique with measurements on a dilute colloidal dispersion in the Newtonian liquid glycerol, where the expected linear velocity profiles are recovered. We then employ the technique to map the shear-rate-dependent velocity profiles of a shear-thinning dispersion of nematically ordered Gibbsite platelets. The nonlinear velocity profiles of the Gibbsite dispersion include a narrow slip region adjacent to the outer wall and a band with a small velocity gradient in the interior of the gap that evolves into a region increasingly resembling plug flow with increasing shear rate. Variations in the velocity profile along the vorticity direction indicate an instability in the interface between this region of small velocity gradient and a region of high velocity gradient near the inner wall. The analysis of the small-angle scattering patterns provides information about the spatial and temporal variations in the nematic order of the Gibbsite dispersion and their coupling to the velocity profile. Additional potential applications of this XPCS-based technique and comparisons with established methods for characterizing velocity profiles are discussed.
42 ENGINEERING↗
Femtosecond x-ray photon correlation spectroscopy enables direct observations of atomic-scale relaxations of glass forming liquids
Glass-forming liquids exhibit structural relaxation behaviors, reflecting underlying atomic rearrangements on a wide range of timescales and playing a crucial role in determining material properties. However, the relaxation processes on the atomic scale are not well-understood due to the experimental difficulties in directly characterizing the evolving correlations of atomic-scale order in disordered systems. Here, in this study, we harness the coherence and ultrashort pulse characteristics of an x-ray free electron laser to directly probe atomic-scale ultrafast relaxation dynamics in the model system Ge 15 Te 85 . We demonstrate an analysis strategy for determining the intermediate scattering function by extracting the contrast decay of summed scattering patterns from two rapidly successive, nearly identical femtosecond x-ray pulses generated by a split-delay system. The result indicates a full decorrelation of atomic-scale order on the sub-picosecond timescale, supporting the argument for a high-fluidity fragile state of liquid Ge 15 Te 85 above its dynamic crossover temperature. The demonstrated strategy opens an avenue for experimental studies of relaxation dynamics in liquids, glasses, and other highly disordered systems.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Stroboscopic x-ray diffraction microscopy of dynamic strain in diamond thin-film bulk acoustic resonators for quantum control of nitrogen-vacancy centers
Bulk-mode acoustic waves in a crystalline material exert lattice strain through the thickness of the sample, which couples to the spin Hamiltonian of defect-based qubits such as the nitrogen-vacancy (N-V) center defect in diamond. This mechanism has previously been harnessed for unconventional quantum spin control, spin decoherence protection, and quantum sensing. Bulk-mode acoustic wave devices are also important in the microelectronics industry as microwave filters. A key challenge in both applications is a lack of appropriate operando microscopy tools for quantifying and visualizing gigahertz-frequency dynamic strain. Here, in this work, we directly image acoustic strain within N-V center-coupled diamond thin-film bulk acoustic wave resonators using stroboscopic scanning hard x-ray diffraction microscopy at the Advanced Photon Source. The far-field scattering patterns of the nanofocused x-ray diffraction encode strain information entirely through the illuminated thickness of the resonator. These patterns have a real-space spatial variation that is consistent with the bulk strain’s expected modal distribution and a momentum-space angular variation from which the strain amplitude can be quantitatively deduced. We also perform optical measurements of strain-driven Rabi precession of of the N-V center spin ensemble, providing an additional quantitative measurement of the strain amplitude. As a result, we directly measure one of the six N-V spin-stress coupling parameters, 𝑏 =2.73(2) MHz/GPa, by correlating these measurements at the same spatial position and applied microwave power. Our results demonstrate a unique technique for directly imaging ac lattice strain in micromechanical structures and provide a direct measurement of a fundamental constant for the N-V center defect spin Hamiltonian.
acoustic techniques↗