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DOE OSTI2025

Chemical Imaging of Atmospheric Biomass Burning Particles from North American Wildfires

The effects of biomass burning aerosols (BBA) on radiative forcing and cloud formation depend on chemical composition and the internal structures of individual particles within smoke plumes. To improve our understanding of the chemical and physical properties of BBA emitted at different times of the day and their evolution during atmospheric aging, we conducted a study as a part of the Fire Influence on Regional to Global Environments and Air Quality field campaign. Particle samples were collected onboard a research aircraft from smoke plumes from a wildfire in eastern Oregon during late afternoon and nighttime flights on August 28, 2019. A time-resolved aerosol collector was used to collect samples on substrates for offline spectromicroscopic imaging to investigate the single-particle characteristics of BBA particles. Approximately 20,400 individual particles from 10 selected samples were analyzed using computer-controlled scanning electron microscopy coupled with energy-dispersive X-ray microanalysis, revealing their elemental composition, morphology, and viscosity. Elemental microanalysis indicated that aged potassium is likely found in the form of K 2 SO 4 , KNO 3 , and possible K-organic salts. Further chemical speciation and carbon bonding mapping within individual particles were conducted using synchrotron-based scanning transmission X-ray microscopy (STXM) coupled with near edge X-ray absorption fine structure (NEXAFS) spectroscopy. Real-time, water-soluble light absorption measurements were acquired using a particle-into-liquid sampler instrument coupled to a liquid waveguide capillary cell and total organic analyzer. In the late afternoon samples, 65% of the total particle number population consisted entirely of organic components, compared to 46% in the nighttime particles. These differences were attributed to discrepancies in composition at the time of emission and to the daytime condensation and accumulation of photochemically formed secondary organic material on existing BBA particles, a process that halts at night. Microscopy images indicated that particle viscosity was lower in the nighttime particles (<10 1 Pa·s), likely due to increased relative humidity and a higher contribution from hygroscopic inorganic components. The chemical heterogeneity of individual particles was quantified using STXM-derived mixing state parameters. The nature of carbon bonding within individual particles was inferred from the extent of carbon sp 2 hybridization derived from NEXAFS spectra. Average percentages of sp 2 hybridization range between 40% and 60%, with no noticeable differences between late afternoon and nighttime flights. These findings were compared with the online optical properties of both late afternoon and nighttime smoke plumes, providing valuable insights into the complex relationship between chemical composition and optical properties of BBA particles at different times of the day.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Particle size effects in metallic microparticle impact-bonding

In cold spray processing of metals, the critical velocity for particle bonding is dependent on both intrinsic material properties, such as density and (spall) strength, and extrinsic process parameters, such as the powder particle size. Here, we specifically isolate and investigate particle size effects on the critical velocity for bonding through laser- induced single particle impact experiments and finite element simulations. We also present a predictive framework to correlate particle size and critical velocity. We show that an increase in particle size leads to an increase in the temperature of the jet formed at the interface of the particle and the substrate. This increased temperature locally decreases the spall strength of the material which, in turn, decreases the critical velocity for larger particles.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Chiral, Topological, and Knotted Colloids in Liquid Crystals

The geometric shape, symmetry, and topology of colloidal particles often allow for controlling colloidal phase behavior and physical properties of these soft matter systems. In liquid crystalline dispersions, colloidal particles with low symmetry and nontrivial topology of surface confinement are of particular interest, including surfaces shaped as handlebodies, spirals, knots, multi-component links, and so on. These types of colloidal surfaces induce topologically nontrivial three-dimensional director field configurations and topological defects. Director switching by electric fields, laser tweezing of defects, and local photo-thermal melting of the liquid crystal host medium promote transformations among many stable and metastable particle-induced director configurations that can be revealed by means of direct label-free three-dimensional nonlinear optical imaging. The interplay between topologies of colloidal surfaces, director fields, and defects is found to show a number of unexpected features, such as knotting and linking of line defects, often uniquely arising from the nonpolar nature of the nematic director field. This review article highlights fascinating examples of new physical behavior arising from the interplay of nematic molecular order and both chiral symmetry and topology of colloidal inclusions within the nematic host. Furthermore, the article concludes with a brief discussion of how these findings may lay the groundwork for new types of topology-dictated self-assembly in soft condensed matter leading to novel mesostructured composite materials, as well as for experimental insights into the pure-math aspects of low-dimensional topology.

chirality↗

DOE OSTI2024

Toward Rational Design of Nickel Catalysts for Thermocatalytic Decomposition of Methane for Carbon Dioxide-Free Hydrogen and Value-Added Carbon Co-Product: A Review

Thermocatalytic decomposition of methane provides opportunities for hydrogen (H2) production with no emission of carbon dioxide. However, high-value carbon products need to be produced for economic deployment of thermocatalytic decomposition and to achieve a minimum H 2 selling price below the U.S, Department of Energy target of $ 1/kg H 2 . In this review, we re-evaluate data on catalyst development reported in the literature and propose correlations between catalyst characteristics, catalytic stability, and properties of carbon co-products. In the first part of the review, growth mechanisms for carbon nanotubes using state-of-the-art chemical vapor deposition are reviewed to catalog the effects of catalyst characteristics, the influence of carbon sources, interactions between metal particles and supports, and metal particle sizes on carbon growth. In the second part, representative developments in mono-, bi-, and tri-metallic nickel catalysts are highlighted. We present kinetic analysis of reactions catalyzed by mono-metallic nickel catalysts, which generates a correlation between metal particle size and catalyst stability. Rational design of Ni-based catalysts for TCD of methane requires attention to the size of the metal particle and effective normalization of the reaction rates. Further attention to the distribution of the metal particle sizes may help identify catalyst properties that contribute longevity and selectivity to processes that use them. While it is tempting to focus on the highest valued carbon products (e.g., CNTs and CFs), analysis of the markets for other carbon products suggests that a more flexible approach may generate comparable returns without the risk associated with specialization.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Visualization of Aluminum Ions at the Mica Water Interface Links Hydrolysis State-to-Surface Potential and Particle Adhesion

When hydrolyzable cations such as aluminum interact with solid-water interfaces, macroscopic interfacial properties (e.g., surface charge and potential) and interfacial phenomena (e.g., particle adhesion) become tightly linked with the microscopic details of ion adsorption and speciation. We use in situ atomic force microscopy to directly image individual aluminum ions at a mica-water interface and show how adsorbate populations change with pH and aluminum activity. Complementary streaming potential measurements then allow us to build a triple layer model (TLM) that links surface potentials to adsorbate populations, via equilibrium binding constants. Our model predicts that hydrolyzed species dominate the mica-water interface, even when unhydrolyzed species dominate the solution. Ab initio molecular dynamics (AIMD) simulations confirm that aluminum hydrolysis is strongly promoted at the interface. The TLM indicates that hydrolyzed adsorbates are responsible for surface-potential inversions, and we find strong correlations between hydrolyzed adsorbates and particle-adhesion forces, suggesting that these species mediate adhesion by chemical bridging.

Legg, Benjamin A.↗

DOE OSTI2025

Mesoscale fractal whey protein particles derived from microscale linear-shaped protein assemblies (Part 1): Manufacturing method and particle characteristics

Whey protein isolates (WPI) are widely used in processed foods for their versatile functional properties. Modifying the structural properties of proteins by assembling them into mesoscale or microscale particles may improve their functionality and broaden their applications. This study aims to manufacture and characterize mesoscale whey protein particles (WPP) derived from WPI. Two types of WPP, WPP1 (0.05 mL/min) and WPP2 (0.25 mL/min), were prepared through a multistep approach involving liquid antisolvent (LAS) precipitation, heat treatment, and microfluidization. Liquid antisolvent precipitation was performed by injecting a 20% (wt/vol) WPI dispersion (pH 7) into an ethanol-glycerol mixture (75:25, vol/vol) under laminar flow, followed by heat treatment at 80°C for 20 min as a particle hardening step. This process produced stable fiber- and ribbon-shaped whey protein assemblies (WPA), which served as precursors to WPP. Subsequent microfluidization (150 MPa, 6 passages) reduced the size of WPA, yielding mesoscale WPP with irregular morphologies and a more uniform size distribution, as revealed by microscopy and dynamic light scattering. ζ-Potential and fluorescence labeling indicated higher surface charge and surface hydrophobicity of WPP compared with untreated WPI. The WPP showed internal mass fractal and surface fractal structures at larger length scales, analyzed using small-angle X-ray scattering. Fourier transform infrared spectroscopy demonstrated an increased fraction of intermolecular β-sheets in WPP, suggesting that hydrogen bonding contributed to their formation. Gel electrophoresis confirmed that disulfide bonds served as the primary cross-links stabilizing the WPP structure. Furthermore, turbidity measurements showed that WPP exhibited superior colloidal phase stability compared with untreated WPI and maintained high colloidal stability under both acidic and neutral pH conditions.

Antisolvent precipitation↗

DOE OSTI2024

Influence of open ocean biogeochemistry on aerosol and clouds: Recent findings and perspectives

Aerosols and clouds are key components of the marine atmosphere, impacting the Earth’s radiative budget with a net cooling effect over the industrial era that counterbalances greenhouse gas warming, yet with an uncertain amplitude. Here we report recent advances in our understanding of how open ocean aerosol sources are modulated by ocean biogeochemistry and how they, in turn, shape cloud coverage and properties. We organize these findings in successive steps from ocean biogeochemical processes to particle formation by nucleation and sea spray emissions, further particle growth by condensation of gases, the potential to act as cloud condensation nuclei or ice nucleating particles, and finally, their effects on cloud formation, optical properties, and life cycle. We discuss how these processes may be impacted in a warming climate and the potential for ocean biogeochemistry—climate feedbacks through aerosols and clouds.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

(U) A Theoretical Study of Asay Foil Trajectories (V.02)

We consider the trajectory of a generic Asay foil ejecta momentum diagnostic sensor, for scenarios where ejecta are produced at a planar surface and fly ballistically through a perfect vacuum to the sensor. To do so, we build upon a previously established mathematical formalism derived for the analytic study of stationary sensors (i.e., piezopins). First, we derive the momentum conservation equation for the problem, in a form amenable to accelerating sensors, in terms of a generic ejecta source areal mass function (“source model”). This defines an integro-differential equation (IDE) for the foil trajectory. When ejecta production is instantaneous - as is generally assumed in momentum diagnostic data analyses - the IDE leads to an implicit and easily calculable closed-form solution for the foil trajectory in a perfect system, as long as the ejecta particle velocity distribution is twice-integrable. General properties of the instant-production trajectory solution indicate the existence of a boundary condition the particle velocity distribution must satisfy in order for the analytically predicted foil trajectories to be compatible with certain features commonly observed in foil data. This boundary condition is identical to one derived previously from a consideration of piezopin data. Armed with the analytic solution for instant production, we also consider various techniques used to extract time-dependent cumulative ejecta masses from foil trajectories, and derive an expression for the error imposed by using an approximated equation of motion. This analytic trajectory solution furthermore makes it possible to examine the common practice of presenting inferred cumulative ejecta masses as a function of a normalized implied velocity; we derive conditions under which this methodology is and is not meaningful. We also propose a strategy for extending the instant-production trajectory solution to time-dependent source functions.

42 ENGINEERING↗

DOE OSTI2025

Quantifications of growth rate and particle size of magnesium silicate hydrate cement using small‐angle X‐ray scattering

The focus of recent research on cement binders has shifted to alternatives such as magnesium silicate hydrate (M-S-H) to mitigate the environmental impact of conventional concrete production. However, a detailed understanding of the morphology and growth rate of M-S-H, which informs its applicability as a cementing agent, is lacking. These properties are important as they influence cement hydration and consequently the development of macroscopic properties. Here, in this study, the particle size distribution and growth rate of M-S-H synthesized by mixing aqueous stock solutions were analyzed using synchrotron-based small-angle X-ray scattering. The reaction solutions contained dissolved magnesium and silicon with concentrations ranging from 2 to 500 mM, corresponding to saturation indices with respect to M-S-H endmembers, M 0.75 -S-H and M 1.50 -S-H, between 5.8 and 10.3. The precipitation rates of M-S-H align with affinity-based kinetic models and can be described by the following equations: For M 0.75 -S-H: 𝑟 M 0.75 −S−H =10 −9.54±0.70 ⁢(Ω$^{0.59±0.08}_{M_{0.75}⁢\textrm{SH}}$−1), and for M 1.50 -S-H: 𝑟 M 1.50 −S−H =10 −7.56±0.37 ⁢(Ω$^{0.34±0.04}_{M_{1.50}⁢\textrm{SH}}$−1), where 𝑟 is the rate in mol/L/s, and Ω represents the saturation ratio with respect to M-S-H. Moreover, we observed that changing the [Mg]/[Si] ratio affects particle size, a trend that cannot be fully explained by changes in the saturation index alone. These insights are critical for improving the predictability and control of cementation in concrete that utilizes M-S-H-based binders.

M-S-H↗

DOE OSTI2025

Quantum information meets high-energy physics: input to the update of the European strategy for particle physics

Some of the most astonishing and prominent properties of Quantum Mechanics, such as entanglement and Bell nonlocality, have only been studied extensively in dedicated low-energy laboratory setups. The feasibility of these studies in the high-energy regime explored by particle colliders was only recently shown and has gathered the attention of the scientific community. For the range of particles and fundamental interactions involved, particle colliders provide a novel environment where quantum information theory can be probed, with energies exceeding by about 12 orders of magnitude those employed in dedicated laboratory setups. Furthermore, collider detectors have inherent advantages in performing certain quantum information measurements and allow for the reconstruction of the state of the system under consideration via quantum state tomography. Here, we elaborate on the potential, challenges, and goals of this innovative and rapidly evolving line of research and discuss its expected impact on both quantum information theory and high-energy physics.

Physics↗

DOE OSTI2023

Co-Extrusion of Dissimilar Aluminum Alloys via Shear-Assisted Processing and Extrusion

Bimetallic tubes are used when a component requires more than one performance requirement, for instance, strength/creep resistance and oxidation/corrosion resistance. Shear-assisted processing and extrusion (ShAPE) can be used to fabricate extrudates that are comparable or superior in performance relative to conventionally manufactured extrudates. For the first time, ShAPE has been successfully employed in producing bimetallic Al tubing consisting of 6061 and 7075 Al alloys. Both light and electron microscopy techniques were used to investigate the integrity of the tubes, especially the interface between the core and cladding of the bimetallic tubes. Void-free bimetallic tubes were produced using ShAPE. Quantification of tube integrity was carried out with tensile testing under as-extruded and post-aged conditions. All the bimetallic tubes in the as-extruded samples exhibited uniform elongation above 5% with good tensile strength. Key insights such as material flow during bimetallic tube extrusion were obtained from the characterization of remnant billet and simulation results from a smoothed particle hydrodynamics model.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Electronic Spin Relaxation and Clustering in High-Pressure High-Temperature Synthesized Microcrystalline Diamond Particles with Reduced Nitrogen Content

The negatively charged nitrogen-vacancy (NV – ) color center in diamonds is widely studied because of numerous applications of this unique quantum system in sensing and quantum information sciences. While substitutional nitrogen is required to form the NV – centers in diamond, it also yields other paramagnetic defects─primarily the neutrally charged substitutional nitrogen centers (P1)─that decrease NV – spin coherence, which in turn degrades performance in applications. Herein, we investigate high-pressure high-temperature synthesized diamond microparticles (ca. 140–185 μm) having lower─ranging from 3 to 38 ppm─than the typical nitrogen content of type 1b diamond ( ca. 100 ppm and higher) typically used for the production of fluorescent diamond particles with NV – centers. A suite of electron paramagnetic resonance, optically detected magnetic resonance, and nuclear magnetic resonance methods are used to characterize spin properties of P1 and NV – centers in the particles. Upon decreasing the nitrogen content from 29 to 3 ppm, the ensemble NV – T 2 relaxation time increased by about 3-fold as measured directly in the Hahn Echo experiment at magnetic field of 1.2 T. Analysis of electronic relaxation of P1 centers revealed the existence of at least two distinct populations of P1 centers, consisting of fast and slower relaxing spins and allowed for an estimation of local concentrations. Even with <10 ppm nitrogen contents, the analysis indicated a highly heterogeneous distribution of P1 centers, suggesting the possibility of P1 spin clustering even at low nitrogen concentrations. The combined data demonstrate that the particles prepared from HPHT diamond with a low nitrogen content offer improved spin properties that are beneficial for NV – sensing applications.

Carbon↗

DOE OSTI2020

Reconfigurable Pinwheel Artificial-Spin-Ice and Superconductor Hybrid Device

The ability to control the potential landscape in a medium of interacting particles could lead to intriguing collective behavior and innovative functionalities. In this work, we utilize spatially reconfigurable magnetic potentials of a pinwheel artificial-spin-ice (ASI) structure to tailor the motion of superconducting vortices. The reconstituted chain structures of the magnetic charges in the pinwheel ASI and the strong interaction between magnetic charges and superconducting vortices allow significant modification of the transport properties of the underlying superconducting thin film, resulting in a reprogrammable resistance state that enables a reversible and switchable vortex Hall effect. Our results highlight an effective and simple method of using ASI as an in situ reconfigurable nanoscale energy landscape to design reprogrammable superconducting electronics, which could also be applied to the in situ control of properties and functionalities in other magnetic particle systems, such as magnetic skyrmions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2024

Anti-symmetric and positivity preserving formulation of a spectral method for Vlasov-Poisson equations

We analyze the anti-symmetric properties of a spectral discretization for the one-dimensional Vlasov-Poisson equations. The discretization is based on a spectral expansion in velocity with the symmetrically weighted Hermite basis functions, central finite differencing in space, and an implicit Runge Kutta integrator in time. The proposed discretization preserves the anti-symmetric structure of the advection operator in the Vlasov equation, resulting in a stable numerical method. We apply such discretization to two formulations: the canonical Vlasov-Poisson equations and their continuously transformed square-root representation. The latter preserves the positivity of the particle distribution function. We derive analytically the conservation properties of both formulations, including particle number, momentum, and energy, which are verified numerically on the following benchmark problems: manufactured solution, linear and nonlinear Landau damping, two-stream instability, bump-on-tail instability, and ion-acoustic wave.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2023

THERMODYNAMIC PROPERTIES OF SRF NIOBIUM

Bulk and thin films of niobium are the materials of choice in fabricating superconducting radio frequency (SRF) cavities for modern particle accelerators and quantum computing applications. The thermodynamic properties of Nb are of particular interest in heat management in cryogenic environments. Here, we report the results of measurements of the thermodynamic properties of niobium used in the fabrication of SRF cavities. The temperature and magnetic field dependence of thermal conductivity, Seebeck coefficient, and specific heat capacity was measured on bulk niobium samples.

Dhakal, Pashupati↗

DOE OSTI2022

Curvature-controlled geometrical lensing behavior in self-propelled colloidal particle systems

In many biological systems, the curvature of the surfaces cells live on influences their collective properties. Curvature should likewise influence the behavior of active colloidal particles. We show using molecular simulation of self-propelled active particles on surfaces of Gaussian curvature (both positive and negative) how curvature sign and magnitude can alter the system's collective behavior. Curvature acts as a geometrical lens and shifts the critical density of motility-induced phase separation (MIPS) to lower values for positive curvature and higher values for negative curvature, which we explain theoretically by the nature of parallel lines in spherical and hyperbolic space. Curvature also fluidizes dense MIPS clusters due to the emergence of defect patterns disrupting the crystalline order inside the clusters. Using our findings, we engineer three confining surfaces that strategically combine regions of different curvature to produce a host of novel dynamical behaviors, including cyclic MIPS on spherocylinders, directionally biased cyclic MIPS on spherocones, and position dependent cluster fluctuations on metaballs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Variability in Ice Nucleating Particles Across Greater Houston Texas

The concentration and cloud-forming potential of a region's ice nucleating particle (INP) population have uncertain impacts on deep convective clouds. Specifically, ice nucleating particles (INPs) may affect various cloud properties related to the formation, lifetime, and precipitation of deep convective clouds. As part of the U.S. Department of Energy's TRacking Aerosol and Convection interaction ExpeRiment (TRACER) campaign, researchers from Texas A&M University deployed three Davis Rotating-drum Universal-size-cut Monitoring (DRUM) samplers throughout Greater Houston, Texas from June through September 2022. Ambient particles, collected at the surface with the DRUM samplers in four aerodynamic diameter size ranges (>3, 3–1.2, 1.2–0.34, and 0.34–0.15 μm), were analyzed in offline cold-stage ice nucleation experiments. The INP population in Greater Houston is complex, varying by site and day, but can be generalized by a weak to moderately efficient mode of INPs at −24°C and an efficient mode at −15°C. Analysis reveals that supermicron particles are largely responsible for ice nucleation warmer than −20°C across the region while submicron particles dominate at temperatures colder than −20°C. Additionally, significant spatial diversity in the INP population was observed, with differences in mean nucleation temperature between sites for nearly every size cut. Although INP concentrations were typically ∼0.08 L −1 at −20°C throughout the campaign, a notable region-wide increase in INP concentration for particles freezing at temperatures warmer than −20°C occurred from mid-August to mid-September. This comprehensive characterization of Greater Houston's INP population, including spatial, temporal, and particle size variations, can help constrain ice microphysics parameterizations in weather and climate models.

Thompson, Seth A. [Texas A & M Univ., College Stat↗

DOE OSTI2026

Structure–Property Relationships of Recycled Lithium-Ion Battery Cathodes: Microstructure Optimization Using Virtual Materials Testing

The increasing demand for sustainable battery technologies requires effective recycling strategies for end-of-life lithium-ion battery cathodes. In this study, virtual materials testing, a well-established framework for modeling conventionally manufactured NMC-based cathodes, is applied to partially recycled cathodes. To this end, virtual cathodes consisting of mixtures of pristine and recycled NMC particles are utilized to systematically analyze structure–property relationships depending on mixing ratios and different spatial arrangement strategies. For this purpose, a stochastic 3D model is developed that is capable of generating virtual cathodes with arbitrary volume fractions of active materials and mixing ratios of pristine and recycled NMC particles. Particularly, the stochastic 3D model can mimic the different size distributions of pristine and recycled particles that are observed in image data. Additionally, the model allows the structuring of pristine and recycled NMC either uniformly mixed or layer-wise arranged, mimicking single- and dual-layer cathodes. Subsequently, a systematic computational analysis is conducted to assess the influence of increasing active material ratios of recycled particles, ranging from 0 % to 100 %, while maintaining a constant overall active material volume fraction. The impact of particle mixing on cathode performance is evaluated by examining transport-relevant geometrical descriptors and effective properties, such as geodesic tortuosity, specific surface area, and tortuosity factor.

25 ENERGY STORAGE↗