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At least 235 records · Page 13

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DOE OSTI2025

Distinct Gas-Particle Partitioning and Viscosity Characteristics of Secondary Organic Aerosols Derived from α-Pinene versus Ocimene

Secondary organic aerosols (SOA) have complex, multicomponent composition that controls particle viscosity and gas-particle partitioning, key factors to their atmospheric evolution. This study investigates the chemical composition, volatility and viscosity of SOA formed by ozonolysis of cyclic α-pinene (PSOA) and acyclic ocimene (OSOA) monoterpenes. Using Temperature-Programmed Desorption combined with Direct Analysis in Real-Time ionization and High-Resolution Mass Spectrometry, we determined the molecular composition and saturation mass concentration of individual SOA constituents. These data enabled gas-particle partitioning and viscosity estimates under varied atmospheric conditions. PSOA, composed of higher molecular weight and less oxidized species, shows higher condensability and viscosity under high total organic mass (tOM) loadings. Here, in contrast, OSOA, consisting of more oxidized, lower molecular weight species, exhibits greater sensitivity to tOM, with viscosity increasing significantly upon dilution. Poke-flow experiments support this trend, indicating that OSOA undergoes more dynamic compositional and phase changes during atmospheric aging. These observations reveal distinct dynamic trends in the atmospheric transformations and reactivity of SOA from cyclic and acyclic monoterpenes, with the latter showing greater compositional changes during aging that alter viscosity and diffusion. This highlights the importance of incorporating such dynamic transformations into atmospheric models to improve predictions of SOA atmospheric loadings, lifetimes, and impacts.

cyclic and acyclic monoterpenes↗

DOE OSTI2026

A Chimeric LBT-GFP Biosensor Exhibits Antithetical Fluorescence Responses to Ca 2+ and Dy 3+ Binding

Rare earth elements (REEs) are critical components in emerging technologies, but their mining and refining processes are often laborious, costly, and environmentally damaging. Developing green and efficient separation methods for REEs is crucial. Biomolecular approaches using lanthanide-binding proteins and peptides show promise for selective REE extraction and separation. In this study, we present the design and characterization of a genetically encoded fluorescence indicator (GEFI) construct that combines a superfolder green fluorescent protein (sfGFP) with a dual lanthanide-binding tag (2×dLBT). The 2×dLBT insert induces conformational changes in sfGFP upon lanthanide binding, modulating the fluorescence intensity. The sfGFP-2×dLBT biosensor exhibited distinct fluorescence responses to different lanthanide ions, with the highest dynamic range observed for heavy REEs like dysprosium (Dy 3+ ). Interestingly, the sensor displayed an antithetical response, where low concentrations of lanthanides initially quenched the fluorescence, but higher concentrations led to a significant fluorescence increase (1.5-fold). The Ca 2+ ion on the other hand showed only a dose-dependent quenching of the fluorescence response. Based on these observations, the biphasic response of the biosensor to lanthanides was eliminated by pretreating the sensor with calcium, which further expanded the dynamic range up to 3-fold for Dy 3+ . The lanthanide-selective and concentration-dependent fluorescence changes of the sfGFP-2×dLBT biosensor demonstrate its potential as a platform for developing specific sensors for various REEs. These sensors could enable rapid and cost-effective determination of REE composition in complex mixtures, facilitating the separation and recovery of critical REEs from electronic waste and other REE-containing sources.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2026

Regularization via f -Divergence: An Application to Multi-Oxide Spectroscopic Analysis

In this paper, we explore the application of convolutional neural networks (CNNs) for predicting the chemical composition of complex geologic samples in a simulated Martian atmospheric environment. Specifically, we aim to characterize oxide weight percentages (wt.%) of rock samples analyzed by remote Laser-Induced Breakdown Spectroscopy (LIBS), framing the problem as a multi-target regression task . Neural networks trained on LIBS spectra are prone to overfitting due to high spectral complexity, limited labeled data, and measurement noise. While regularization is critical for improving generalization, common methods (e.g., ℓ 2 regularization) impose constraints not directly tied to data distribution properties. We propose a novel regularization method based on a specific ƒ-divergence induced by a graph-based estimator, designed to constrain the distributional discrepancy between predictions and targets. This regularizer serves a dual purpose: (a) mitigating overfitting by enforcing a constraint on the distributional difference between predictions and noisy targets, and (b) acting as an auxiliary loss that penalizes large divergences. To enable backpropagation, we develop a differentiable approximation of this particular ƒ-divergence, making the method feasible for neural networks. Experiments on ChemCam and SuperCam LIBS calibration spectra show that mathematical equation-divergence regularization outperforms or matches standard regularization methods (ℓ 1 , ℓ 2 , dropout) and the classical baseline, partial least squares (PLS). Combining ƒ-divergence regularization with standard regularization yields further performance gains, indicating that distributional regularization is useful in this context giving a promising direction for robust model training in planetary science applications. Source code is publicly available at Klein and Li (2025), https://doi.org/10.11578/dc.20250530.7.

58 GEOSCIENCES↗

DOE OSTI2025

Engineering microbial consortia for mixed plastic upcycling

Recent studies in developing processes using ‘single’ plastic waste for microbial conversion have demonstrated great promise in advancing a circular economy. However, chemical complexity and compositional variability of post-consumer ‘mixed’ plastic waste pose huge challenges to using it as a feedstock for biomanufacturing. Here, we present a process leveraging a synthetic microbial consortium, comprising Rhodococcus jostii strain PET and Acinetobacter baylyi ADP1, enabled by engineering the division of labor. The robust consortium synergistically and stably consumes diverse mixtures of oxygenated compounds, derived from the depolymerization of post-consumer, mixed plastic waste, regardless of the fluctuating plastic waste compositions. We evaluate the upcycling potential of the stable consortium by applying rational metabolic engineering to both specialists, enabling the funneling of these oxygenates into lycopene and lipids. This work highlights the potential of stable microbial consortia to valorize untapped, mixed plastic waste for sustainable biomanufacturing, offering a promising solution to global plastic pollution.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2023

Localized high-concentration electrolytes get more localized through micelle-like structures

Liquid electrolytes in batteries are typically treated as macroscopically homogeneous ionic transport media despite having a complex chemical composition and atomistic solvation structures, leaving a knowledge gap of the microstructural characteristics. Here, we reveal a unique micelle-like structure in a localized high-concentration electrolyte, in which the solvent acts as a surfactant between an insoluble salt in a diluent. The miscibility of the solvent with the diluent and simultaneous solubility of the salt results in a micelle-like structure with a smeared interface and an increased salt concentration at the centre of the salt–solvent clusters that extends the salt solubility. These intermingling miscibility effects have temperature dependencies, wherein a typical localized high-concentration electrolyte peaks in localized cluster salt concentration near room temperature and is used to form a stable solid–electrolyte interphase on a Li metal anode. Importantly, these findings serve as a guide to predicting a stable ternary phase diagram and connecting the electrolyte microstructure with electrolyte formulation and formation protocols of solid–electrolyte interphases for enhanced battery cyclability.

25 ENERGY STORAGE↗

DOE OSTI2020

Constructing protein polyhedra via orthogonal chemical interactions

Many proteins exist naturally as symmetrical homooligomers or homopolymers. The emergent structural and functional properties of such protein assemblies have inspired extensive efforts in biomolecular design2–5. As synthesized by ribosomes, proteins are inherently asymmetric. Therefore, they must acquire multiple surface patches that selectively associate to generate the different symmetry elements needed to form higher-order architectures—a daunting task for protein design. Here we address this problem using an inorganic chemical approach, whereby multiple modes of protein–protein interactions and symmetry are simultaneously achieved by selective, ‘one-pot’ coordination of soft and hard metal ions. We show that a monomeric protein (protomer) appropriately modified with biologically inspired hydroxamate groups and zinc-binding motifs assembles through concurrent Fe 3+ and Zn 2+ coordination into discrete dodecameric and hexameric cages. Our cages closely resemble natural polyhedral protein architectures and are, to our knowledge, unique among designed systems in that they possess tightly packed shells devoid of large apertures. At the same time, they can assemble and disassemble in response to diverse stimuli, owing to their heterobimetallic construction on minimal interprotein-bonding footprints. With stoichiometries ranging from [2 Fe:9 Zn:6 protomers] to [8 Fe:21 Zn:12 protomers], these protein cages represent some of the compositionally most complex protein assemblies—or inorganic coordination complexes—obtained by design.

36 MATERIALS SCIENCE↗

DOE OSTI2021

An in situ ambient and cryogenic transmission electron microscopy study of the effects of temperature on dislocation behavior in CrCoNi-based high-entropy alloys with low stacking-fault energy

Temperature is known to affect deformation mechanisms in metallic alloys. As temperature decreases, the stacking-fault energy in many face-centered cubic (fcc) alloys decreases, resulting in a change of deformation mode from dislocation slip to deformation twinning. Such an impact of temperature can be more complex in compositionally heterogeneous microstructures that exhibit, for example, local concentration fluctuation such as that in multi-principal element alloys. In this work, we compare the dislocation behavior and mechanical properties of a fcc Cr 20 Mn 10 Fe 30 Co 30 Ni 10 high-entropy alloy at ambient and liquid-nitrogen temperatures. We find that a network of stacking faults is formed by uniformly extended dislocations at ambient temperatures with low stacking-fault energy, whereas at lower temperatures, uneven dissociation of dislocations becomes significant, which results in severe dislocation pile-ups together with their pronounced entanglement. Our findings indicate that as the stacking-fault energy decreases with decreasing temperature, the heterogeneity of the distribution of elements becomes more dominant in tuning the local variation of lattice resistance. As a result, the change in dislocation behavior at low temperatures strongly affects microstructural evolution and consequently leads to significantly more pronounced work hardening.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Experimental investigation of laser ablation of stone polycrystalline targets

We report the results of an experimental investigation of ablation of stone polycrystalline targets of complex multicomponent composition, which imitate the substance of asteroids. The targets were irradiated by nanosecond pulses of a neodymium laser at an energy density Φ{sub L} of up to 5 × 10{sup 4} J cm{sup −2}. The experiments demonstrated the existence of two ablation regimes, with the boundary between them lying at Φ{sub L} ≈ 4000 J cm{sup −2}. The regime change is characterised by a change in the form of the dependence of the surface mass density of removed target material on the laser energy density and by the appearance of a minimum in the dependence of specific energy of destruction on Φ{sub L}. This is supposedly related to the passage from a one-dimensional plasma plume expansion to the three-dimensional one and the corresponding decrease in the efficiency of energy transfer from the laser beam to the target due to a lowering of laser-produced plasma density. Our experiments also showed the existence of a maximum in impulse coupling coefficient C{sub m} as a function of laser energy density (C{sub m} ≈ 6.3 × 10{sup −5} N W{sup −1} for Φ{sub L} = Φ{sub opt} ≈ 25 J cm{sup −2}). Maxima were also recorded in the dependences of the ablation efficiency and average ablation flow velocity on Φ{sub L}. For Φ{sub L} > Φ{sub opt}, the decrease in the function C{sub m}(Φ{sub L}) turns out to be much steeper than for metals and polymer materials. The difference is supposedly due to the lower strength and lower plasticity of the polycrystalline stone targets. (paper)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2022

Comparison of measurement and simulation of ATLAS cavern radiation background

Sixteen Medipix2 pixel detector based (MPX) devices were operated at various positions within the ATLAS detector and cavern continuously from early 2008 up to 2013. In addition to photons, each MPX detector is capable to detect charged particles, and neutrons as it is covered with a mask of converter materials dividing its area into regions sensitive to thermal or fast neutrons. The MPX detector network was effectively used for real-time measurements of the spectral characteristics and composition of complex radiation fields in ATLAS. This article reports comparison of the results of measurements performed with MPX detectors during the LHC operation period in 2010 and 2011 with Monte Carlo simulations results from the FLUGG and GCALOR codes. For the purpose of this comparison, the MPX detectors were operated in tracking mode with low threshold (8–10 keV) allowing one to distinguish among particle categories based on the recognition of track patterns left by the particles in the MPX sensitive layer. The comparison of measurements with simulations shows that the agreement between measured and simulated data is satisfactory in most cases within a factor of two.

47 OTHER INSTRUMENTATION↗

DOE OSTI2022

Spin-piston problem for a ferromagnetic thin film: Shock waves and solitons

In this report the unsteady, nonlinear magnetization dynamics induced by spin injection in an easy-plane ferromagnetic channel subject to an external magnetic field are studied analytically. Leveraging a dispersive hydrodynamic description, the Landau-Lifshitz equation is recast in terms of hydrodynamic-like variables for the magnetization's perpendicular component (spin density) and azimuthal phase gradient (fluid velocity). Spin injection acts as a moving piston that generates nonlinear, dynamical spin textures in the ferromagnetic channel with downstream quiescent spin density set by the external field. In contrast to the classical problem of a piston accelerating a compressible gas, here, variable spin injection and field lead to a rich variety of nonlinear wave phenomena from oscillatory spin shocks to solitons and rarefaction (expansion) waves. A full classification of solutions is provided using nonlinear wave modulation theory by identifying two key aspects of the fluid-like dynamics: subsonic/supersonic conditions and convex/nonconvex hydrodynamic flux. Familiar waveforms from the classical piston problem such as rarefaction waves and shocks manifest in their spin-based counterparts as smooth and highly oscillatory transitions, respectively, between two distinct magnetic states. The spin shock is an example of a dispersive shock wave, which arises in many physical systems. New features without a gas dynamics counterpart include composite wave complexes with “contact” spin shocks and rarefactions. Magnetic supersonic conditions lead to two pronounced piston edge behaviors including a stationary soliton and an oscillatory wave train. These coherent wave structures have physical implications for the generation of high frequency spin waves from pulsed injection and persistent, stable stationary and/or propagating solitons in the presence of magnetic damping. The analytical results are favorably compared with numerical simulations.

36 MATERIALS SCIENCE↗

DOE OSTI2021

New high-throughput endstation to accelerate the experimental optimization pipeline for synchrotron X-ray footprinting

Synchrotron X-ray footprinting (XF) is a growing structural biology technique that leverages radiation-induced chemical modifications via X-ray radiolysis of water to produce hydroxyl radicals that probe changes in macromolecular structure and dynamics in solution states of interest. The X-ray Footprinting of Biological Materials (XFP) beamline at the National Synchrotron Light Source II provides the structural biology community with access to instrumentation and expert support in the XF method, and is also a platform for development of new technological capabilities in this field. Hee, the design and implementation of a new high-throughput endstation device based around use of a 96-well PCR plate form factor and supporting diagnostic instrumentation for synchrotron XF is described. This development enables a pipeline for rapid comprehensive screening of the influence of sample chemistry on hydroxyl radical dose using a convenient fluorescent assay, illustrated here with a study of 26 organic compounds. The new high-throughput endstation device and sample evaluation pipeline now available at the XFP beamline provide the worldwide structural biology community with a robust resource for carrying out well optimized synchrotron XF studies of challenging biological systems with complex sample compositions.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗

DOE OSTI2020

Giant piezoelectricity in oxide thin films with nanopillar structure

High-performance piezoelectric materials are critical components for electromechanical sensors and actuators. For more than 60 years, the main strategy for obtaining large piezoelectric response has been to construct multiphase boundaries, where nanoscale domains with local structural and polar heterogeneity are formed, by tuning complex chemical compositions. We used a different strategy to emulate such local heterogeneity by forming nanopillar regions in perovskite oxide thin films. We obtained a giant effective piezoelectric coefficient d 33 , f * of ~1098 picometers per volt with a high Curie temperature of ~450°C. Our lead-free composition of sodium-deficient sodium niobate contains only three elements (Na, Nb, and O). The formation of local heterogeneity with nanopillars in the perovskite structure could be the basis for a general approach to designing and optimizing various functional materials.

Science & Technology - Other Topics↗

DOE OSTI2022

Application of Linear Additive Conditions for Near-Infrared Diffuse Reflectance Absorption Spectroscopy

Determining the homogeneity of material mixing in real time during product processing is critical for quality control. According to the Kubelka–Munk (K-M) function of diffuse reflectance absorption spectrum, absorbance (A) is approximately linear with the content of the components when the sample scattering coefficient (S) is in a certain range. The S is determined by the particle size of powder samples. Therefore, this study determined particle size ranges that satisfy linear additivity in near-infrared diffuse reflectance spectroscopy (NIRDRS). Thus, the proposed NIRDRS analysis technique can be used to determine the homogeneity of material mixes or analyze the percentages of the components in the mixture. In this study, vitamin B3 and vitamin C were used for preparing mixed samples with varying percentages. The experimental results revealed that linear additivity is satisfied when the powder particle size is in the range of less than 280, 280–450, and 450–900 μm. When the confidence level is 0.01, the actual mixed spectra are not significantly different from the “simulated mixed spectra” constructed by linear addition, with their relative deviations less than 1.08%. The absolute errors of the actual and analytic percentages were within 2.98% for each component in the mixtures. The above conclusions also hold for sorghum, which has a complex material composition. Statistical models cannot analyze the percentages of components in the mixture. In contrast, linear addition and direct calibration approach avoids the use of a large number of samples for statistical modeling and analyze the percentages of mixed samples. Meanwhile, it can be used to discriminate and analyze the material mixing uniformity by building a mechanistic model.

Feng, Zhiyue↗

DOE OSTI2021

Rapid simulations of hyperspectral near-field images of three-dimensional heterogeneous surfaces

The scattering-type scanning near-field optical microscope (s-SNOM) has emerged as a powerful tool for resolving nanoscale inhomogeneities in laterally heterogeneous samples. However, most analytical models used to predict the scattering near-field signals are assuming homogenous landscapes (bulk materials), resulting in inconsistencies when applied to samples with more complex configurations. In this work, we combine the point-dipole model (PDM) to the finite-element method (FEM) to account for the lateral and vertical heterogeneities while keeping the computation time manageable. Full images, spectra, or hyperspectral line profiles can be simulated by calculating the self-consistent dipole radiation demodulated at higher harmonics of the tip oscillation, mimicking real experimental procedures. Using this formalism, we clarify several important yet puzzling experimental observations in near-field images on samples with rich typography and complex material compositions, heterostructures of two-dimensional material flakes, and plasmonic antennas. The developed method serves as a basis for future investigations of nano-systems with nontrivial topography.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Testing to Evaluate Processes Expected to Occur during MSR Salt Spill Accidents

Obtaining a license for a new nuclear reactor requires the identification and assessment of the potential consequences of specified accident scenarios, which are achieved using accident progression models. Those models need to be parameterized and validated using experimental data, but existing experimental data addressing processes relevant to molten salt reactor accidents are sparse. Specifically, experimental data that quantify the sensitives of important processes to the initial conditions of the spill, the ambient environment, and the containment features are needed to parameterize individual process models. Integrated experiments that simulate accident scenarios are also needed to provide data for model validation, but these experiments will require the use of proven methods to quantify the processes under evaluation. The overarching objectives of this work are to develop the methods for simulating the targeted processes, to determine the effectiveness of the methods in producing the data required for model development, to generate data that can be used to parameterize individual process models, and to provide key insights into the behavior of spilled molten salt that should be considered in models. Experimental methods were designed to quantify aspects of individual processes expected to occur during or after a molten salt spill accident that will affect the fate of spilled molten salt and the radionuclides within. These processes include 1) molten salt spreading and heat transfer, 2) molten salt flowing and freezing in tubing, 3) stainless steel corrosion kinetics in molten salt, and 4) molten salt splashing and aerosol generation. The initial tests described in this report were conducted using eutectic FLiNaK to demonstrate the test methods, the data that are generated, and the analyses of the data to derive values needed for modeling. The primary variables that were tested include initial salt temperature and the presence of volatile surrogate fission products (e.g., cesium and iodine). The developed methods are shown to be effective in quantifying the desired processes and can be applied to study more complex salt compositions of interest to molten salt reactor developers, a wide range of environmental conditions of interest to modelers, and additional variables relevant to salt spill accidents. The developed methods and insights gained from laboratory tests can also be incorporated in future large-scale integrated tests used to simulate molten salt spill accidents.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2021

Analysis Report for Determination of pH Correction Factors for Brines under AP-157 Rev.1

This Analysis Report (AR) documents the determination of pH correction factors for the observed pH readings. The correction factor converts the observed pH reading recorded from the brines used in geochemical studies in support of the Waste Isolation Pilot Plant (WIPP) to a corrected pH value. The data analysis in this AR falls under AP-157 Rev. 1 Analysis Plan for Determination of pH Correction Factors in Brines (Kirkes et al, 2021). Measurement of pH in some solutions can be challenging due to numerous factors such as high ionic strength, elevated or lowered temperature, complex matrix composition, etc. (Knauss et al., 1990; and Rai et al., 1995). The measured pH can be corrected by applying the correction factor, empirically obtained from a specific test solution.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Assessing Critical Conditions for Scour Near Obstructions using Bed Shear, Particle Onset of Motion Balances, and CFD-DEM Modeling of Granular Beds

Computational Fluid Dynamics combined with a Discrete Element Method is one of the computational methods that can be used to model multiphase flows. In this method various phases, gas and liquid or solid, are present in the same computational domain. The local averaged Navier–Stokes equations determine the flow of the continuous phase fluid and are solved using the traditional CFD finite volume approach. DEM is based on a Lagrangian formulation, which solves the equations of motion, expressed in ordinary differential equations, for representative particles as they move in space and time. The interactions between the continuous fluid phase and discrete solid phase are modeled with the use of Newton’s laws of motion via drag force. The particles interact with each other and with the boundaries of the fluid continuum, and the resulting contact forces are included in the equations of motion. The properties of solid particles and boundaries are treated as elastic bodies, with specified density, elastic modulus, and Poisson’s ratio. Particle shapes may vary from single spherical particles to more complex-shaped composite particles. The particles may be introduced into the domain by random or structured injection at a point, surface, or volume, depending on the application. More details on the formulation can be found in the Simcenter STAR-CCM+ User’s Manual and OpenFOAM website.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2026

Novel Zwitterionic Chromatography to Separate Lithium from Unconventional Resources

Since lithium (Li) is a key element for clean energy technologies, the global lithium demand is anticipated to increase rapidly. As a result, efficient lithium extraction technologies that allow the exploitation of unconventional lithium resources, such as geothermal brines and inland brine streams, are essentially needed to meet the Li demand and keep supply chains stable. However, because of low Li concentration, low ratio of Li/Mg or Li/Ca, and complex feed compositions in these feedstocks, using conventional hydrometallurgy or current Direct Lithium Extraction (DLE) processes are often chemical-intensive, requiring substantial amounts of reagent chemicals to recover Li at scale, resulting in large chemical footprints. Therefore, we developed a novel Zwitterionic Chromatography (ZIC) process to separate Li from these resources. Because Li can be partitioned from divalent salts on ZIC under water elution without using chemicals, exploiting the unconventional resources via a ZIC approach can be environmentally benign and sustainable. In this work, we will present the development of the ZIC process for DLE applications. Simulation studies for the Li separation mechanism in ZIC and the demonstration of a continuous ZIC process to separate Li from domestic inland brine and mining wastewater will be presented. Finally, the chemical and energy footprints of ZIC in comparison to other DLE processes will be discussed.

09 BIOMASS FUELS↗