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At least 1,297 records · Page 72

A case study in contrastive learning information combination: Application to technical forensics of additive manufacturing filament source identification

Combination of information from disparate data sources into a single decision is a core challenge in many fields, including the field of technical forensics. Technical forensics (TF) utilizes technical characterization of questioned samples to determine properties of that sample; these properties are then used to infer information of forensic interest, such as provenance, age, or attribution. TF is utilized in traditional forensic applications, such as the attribution of material fragments from an explosive, and in nuclear forensic applications, such as the attribution of actinides which have been interdicted out of regulatory control. The challenge of combining information from disparate sources, described alternately by many terms including “Data Fusion” and “Data Integration”, is exacerbated in the technical forensics domain due to at least two factors: the challenge of interpreting each information source singularly, and the relatively small data set sizes available. Extensive literature exists attempting to combine technical forensics information sources, both in manual and automated processes. These attempts are often bespoke to the specific information sources (such as the bi-, tri-, or quad-isotope chart (Moody, Grant, and Hutcheon 2005)), with some emerging examples of simple early- and late- fusion (, respectively). Simultaneous to the information combination efforts described in the previous paragraph, the field of natural language processing attempted (and largely succeeded) in combining information from multiple non-technical information sources. The ecosystem of “multi-modal” language models, which can take text and images as input, and generate text and images as output, became large and diverse by 2025 (Khan et al. 2025). In a generalized sense, many of these methods are trained by learning neural networks which can convert raw text or images into a vector of numbers describing the text or image, hereafter called “embeddings” and the neural networks performing the conversion are called “embedders”. By using a separate embedder for text and images, finding coincident text and images (such as images with their captions), and optimizing the parameters of the embedders such that the embeddings for the text and the image are similar, the field has found a bridge between text and images (Girdhar et al. 2023). It is the contention of the authors of this report that this insight is not limited to text and images but instead can be extended to any modality which can be found coincidently. The subject of the rest of this report is the application of this method to example multi-modal technical forensic data. Some details about the data used in this report are not appropriate for this report, and are included in a companion report (PNNL-38669).

36 MATERIALS SCIENCE↗

Oxidation characteristics of gasoline direct-injection (GDI) engine soot: Catalytic effects of ash and modified kinetic correlation

In this paper, experimental analyses are conducted into the GDI soot oxidation characteristics as dependent on engine operating conditions. Soot is sampled at various engine operating conditions of a commercial 2.4 L GDI engine with a naturally aspirated, homogeneous, and stoichiometric operation strategy. The oxidation reactivity, ash composition, and carbon nanostructure of the GDI soot samples are analyzed using thermogravimetric analysis (TGA), scanning electron microscope–energy-dispersive spectroscopy (SEM-EDS), high-resolution transmission electron microscopy (HR-TEM), and Raman spectroscopy. Based on the analyses, a global GDI soot oxidation mechanism is proposed which includes the effects of soluble organic fractions (SOF)/weakly bonded carbon (WBC), and three types of ash on GDI soot oxidation. The results show that GDI soot contains an order of magnitude higher ash fraction than does conventional diesel soot, and oxidation reactivity is significantly enhanced by the catalytic effects of ash, as a function of ash content in soot. A modified empirical kinetic correlation for GDI soot oxidation is suggested on the basis of the results, and the modified kinetic correlation predicts the GDI soot oxidation rate accurately for various engine operation points at wide ranges of soot conversion and temperature without modifying kinetic parameters. The kinetic parameters are determined from isothermal and non-isothermal thremogravimetric analysis (TGA) soot oxidation tests; the methods are elucidated in detail.

33 ADVANCED PROPULSION SYSTEMS↗

Emerging platforms for co-utilization of one-carbon substrates by photosynthetic organisms

One-carbon substrates have generated increasing attention as long-term sustainable feedstocks for biobased production of fuels and chemicals. However, their physicochemical properties present significant biological and operational challenges for commercial bioprocesses including kinetically slower substrate activation, high energetic cost of assimilation, low mass transfer, substrate toxicity, and low productivity titers. Several different routes including optimization of native pathways, synthetic pathways, and hybrid methods are being explored to overcome these challenges. Integration of emerging biological solutions with process improvements is enabling faster bioprocess development for cost-effective conversion of one-carbon substrates into fuels and chemicals.

59 BASIC BIOLOGICAL SCIENCES↗

Temperature-dependent structure and phase variation of nickel silicide nanowire arrays prepared by in situ silicidation

Graphical abstract: Display Omitted Highlight: ► Nickel silicides nanowire arrays prepared by a simple in situ silicidation method. ► Phases of nickel silicides could be varied by tuning the reaction temperature. ► A growth model was proposed for the nickel silicides nanowires. ► Diffusion rates of Ni and Si play a critical role for the phase variation. -- Abstract: In this paper, we report an in situ silicidizing method to prepare nickel silicide nanowire arrays with varied structures and phases. The in situ reaction (silicidation) between Si and NiCl{sub 2} led to conversion of Si nanowires to nickel silicide nanowires. Structures and phases of the obtained nickel silicides could be varied by changing the reaction temperature. At a relatively lower temperature of 700 °C, the products are Si/NiSi core/shell nanowires or NiSi nanowires, depending on the concentration of NiCl{sub 2} solution. At a higher temperature (800 °C and 900 °C), other phases of the nickel silicides, including Ni{sub 2}Si, Ni{sub 31}Si{sub 12}, and NiSi{sub 2}, were obtained. It is proposed that the different diffusion rates of Ni and Si atoms at different temperatures played a critical role in the formation of nickel silicide nanowires with different phases.

36 MATERIALS SCIENCE↗

Designing clay-polymer nanocomposite sorbents for water treatment: A review and meta-analysis of the past decade

Clay-polymer nanocomposites (CPNs) have been studied for two decades as sorbents for water pollutants, but their applicability remains limited. Our aim in this review is to present the latest progress in CPN research using a meta-analysis approach and identify key steps necessary to bridge the gap between basic research and CPN application. Based on results extracted from 99 research articles on CPNs and 8 review articles on other widely studies sorbents, CPNs had higher adsorption capacities for several inorganic and organic pollutant classes (including heavy metals, oxyanions, and dyes, n = 308 observations). We applied principal component analysis, analysis of variance, and multiple linear regressions to test how CPN and pollutant properties correlated with Langmuir adsorption model coefficients. While adsorption was, surprisingly, not influenced by mineral properties, it was influenced by CPN fabrication method, polymer functional groups, and pollutant properties. For example, among the pollutant classes, heavy metals had the highest adsorption capacity but the lowest adsorption affinity. Conversely, dyes had high adsorption affinities, as reflected by the linear correlation between adsorption affinity and pollutant molecular weight. Scaling from ‘basic research’ to ‘technological application’ requires testing CPN performance in real water, application in columns, comparison to commercial sorbents, regeneration, and cost evaluation. However, our survey indicates that of the 158 observations, only 20 compared the CPN's performance to that of a commercial sorbent. We anticipate that this review will promote the design of smart and functional CPNs, which can then evolve into an effective water treatment technology.

42 ENGINEERING↗

Chlorination of low-band-gap polymers: Toward high-performance polymer solar cells

Here, halogenation is an effective way to tune the energy levels of organic semiconducting materials. To date, fluorination of organic semiconducting materials to fabricate polymer solar cells (PSCs) has been used far more than chlorination; however, fluorine exchange reactions suffer from low yields and the resulting fluorinated polymer always comes with higher price, which will greatly hinder their commercial applications. Herein, we designed and synthesized a series of chlorinated donor-acceptor (D-A) type polymers, in which benzo[1,2-b:4,5- b]dithiophene and chlorinated benzothiadiazole units are connected by thiophene π-bridges with an asymmetric alkyl chain. These chlorinated polymers showed deep highest occupied molecular orbital energy levels, which promoted the efficiency of their corresponding PSCs by increasing the device open circuit voltage. The asymmetric alkyl chain on the thiophene moieties gave the final polymer sufficient solubility for solution processing and strong π-π stacking in films allowed for high mobility. Although the introduction of a large chlorine atom increased the torsion angle of the polymer backbone, the chlorinated polymers maintained high crystallinity and a favorable backbone orientation in the blended films. These factors contributed to respectable device performances from thick-film devices, which showed PCEs as high as 9.11% for a 250 nm-thick active layer. These results demonstrate that chlorination is a promising method to fine tune the energy levels of conjugated polymers, and chlorinated benzothiadiazole may be a versatile building block in materials for efficient solar energy conversion.

36 MATERIALS SCIENCE↗

High-Performance Flexible Perovskite Solar Cells on Ultrathin Glass: Implications of the TCO

For halide perovskite solar cells (PSCs) to fulfill their vast potential for combining low-cost, high efficiency, and high throughput production they must be scaled using a truly transformative method, such as roll-to-roll processing. Bringing this reality closer to fruition, the present work demonstrates flexible perovskite solar cells with 18.1% power conversion efficiency on flexible Willow Glass substrates. Here, we highlight the importance of the transparent conductive oxide (TCO) layers on device performance by studying various TCOs. And while tin-doped indium oxide (ITO) and indium zinc oxide (IZO) based PSC devices demonstrate high photovoltaic performances, aluminum-doped zinc oxide (AZO) based devices underperformed in all device parameters. Analysis of X-ray photoemission spectroscopy data shows that the stoichiometry of the perovskite film surface changes dramatically when it is fabricated on AZO, demonstrating the importance of the substrate in perovskite film formation.

14 SOLAR ENERGY↗

Unlocking the potential of biogas systems for energy production and climate solutions in rural communities

On-site conversion of organic waste into biogas to satisfy consumer energy demand has the potential to realize energy equality and mitigate climate change reliably. However, existing methods ignore either real-time full supply or methane escape when supply and demand are mismatched. Here, we show an improved design of community biogas production and distribution system to overcome these and achieve full co-benefits in developing economies. We take five existing systems as empirical examples. Mechanisms of synergistic adjusting out-of-step biogas flow rates on both the plant-side and user-side are defined to obtain consumption-to-production ratios of close to 1, such that biogas demand of rural inhabitants can be met. Furthermore, carbon mitigation and its viability under universal prevailing climates are illustrated. Coupled with manure management optimization, Chinese national deployment of the proposed system would contribute a 3.77% reduction towards meeting its global 1.5 °C target. Additionally, fulfilling others’ energy demands has considerable decarbonization potential.

09 BIOMASS FUELS↗

Performance characterization of freeform finished surfaces of potassium dihydrogen phosphate using fluid jet polishing with a nonaqueous slurry

Abstract Potassium dihydrogen phosphate (KDP) and its deuterated analog (DKDP) are unique nonlinear optical materials for high power laser systems. They are used widely for frequency conversion and polarization control by virtue of the ability to grow optical-quality crystals at apertures suitable for fusion-class laser systems. Existing methods for freeform figuring of KDP/DKDP optics do not produce surfaces with sufficient laser-induced–damage thresholds (LIDT’s) for operation in the ultraviolet portion of high-peak-power laser systems. In this work, we investigate fluid jet polishing (FJP) using a nonaqueous slurry as a sub-aperture finishing method for producing freeform KDP surfaces. This method was used to selectively polish surface areas to different depths on the same substrate with removals ranging from 0.16 μm to 5.13 μm. The finished surfaces demonstrated a slight increase in roughness as the removal depth increased along with a small number of fracture pits. Laser damage testing with 351 nm, 1 ns pulses demonstrated excellent surface damage thresholds, with the highest values in areas devoid of fracture pits. This work demonstrates, for the first time, a method that enables fabrication of a waveplate that provides tailored polarization randomization that can be scaled to meter-sized optics. Furthermore, this method is based on FJP technology that incorporates a nonaqueous slurry specially designed for use with KDP. This novel nonaqueous FJP process can be also used for figuring other types of materials that exhibit similar challenging inherent properties such as softness, brittleness, water-solubility, and temperature sensitivity.

36 MATERIALS SCIENCE↗

Prediction of hydration energies of adsorbates at Pt(111) and liquid water interfaces using machine learning

Aqueous phase heterogeneous catalysis is important to various industrial processes, including biomass conversion, Fischer–Tropsch synthesis, and electrocatalysis. Accurate calculation of solvation thermodynamic properties is essential for modeling the performance of catalysts for these processes. Explicit solvation methods employing multiscale modeling, e.g., involving density functional theory and molecular dynamics have emerged for this purpose. Although accurate, these methods are computationally intensive. This study introduces machine learning (ML) models to predict solvation thermodynamics for adsorbates on a Pt(111) surface, aiming to enhance computational efficiency without compromising accuracy. In particular, ML models are developed using a combination of molecular descriptors and fingerprints and trained on previously published water–adsorbate interaction energies, energies of solvation, and free energies of solvation of adsorbates bound to Pt(111). These models achieve root mean square error values of 0.09 eV for interaction energies, 0.04 eV for energies of solvation, and 0.06 eV for free energies of solvation, demonstrating accuracy within the standard error of multiscale modeling. Feature importance analysis reveals that hydrogen bonding, van der Waals interactions, and solvent density, together with the properties of the adsorbate, are critical factors influencing solvation thermodynamics. Furthermore, these findings suggest that ML models can provide rapid and reliable predictions of solvation properties. This approach not only reduces computational costs but also offers insights into the solvation characteristics of adsorbates at Pt(111)–water interfaces.

Adsorption↗

Clustering-Based Predictive Analytics to Improve Scientific Data Discovery

Given the sheer volume of scientific data archived within the data-intensive projects at the US Department of Energy's Oak Ridge National Laboratory, finding precisely what data we are looking for may not be a trivial task; conversely, we may also miss a more prominent data product. To address such issues, we propose improving the data discovery system and using data analytics methods to comprehend what specific users might be interested in based on their physiological state, search patterns, and past data usage history. This work's primary goal is to prune the complexity, increase the visibility of popular data products, and direct users toward the data that best meet their needs. The proposed algorithm constructs a user profile based on the user's explicit or implicit interactions with the system, such as items they are currently looking at on-site and the key metadata mappings related to the data set. The pattern is then used to build a training data set, which will help find relevant data to recommend to the user.

Devarakonda, Ranjeet↗

SU-G-IeP2-13: Toward Heavy Ion Computed Tomography with Carbon Ions: A Monte Carlo Study

Purpose: In the present Monte Carlo study, we investigated the use of Carbon ions for computed tomography (CT) with a relatively low imaging dose. This will enable us to avoid any conversion of X-ray CT numbers to the relative stopping power (or relative electron density) values and the associated uncertainties in Carbon dose calculation. Methods: In the first stage, we studied the propagation of Carbon nuclei through a water phantom using the Geant4 specially to understand their lateral displacement inside the phantom. In the second stage, we used our GPU-based Monte Carlo code, which has been cross validated against Geant4, to create the 2D map of the water equivalent path length (WEPL) inside a human head size phantom by acquiring 240 projections each 1.5° apart. Subsequently the 3D relative electron density map of the phantom was reconstructed from the 2D WEPL map using the Algebraic Reconstruction Technique (ART) coupled with total variation (TV) minimization Results: A high quality image of the relative electron density inside the phantom was reconstructed by ARTTV. The mean relative error between the reconstructed image for low contrast object (PMMA) was about 1.74%. The delivered dose per scan at the center of the phantom was about 0.1 Gy. Conclusion: We have been able to obtain a 3D map of the electron density using a human head size phantom while keeping the delivered dose to relatively low value. Using the GPU capabilities of our simulation engine, we believe that a real time CT with Carbon ions could be a reality in future.

60 APPLIED LIFE SCIENCES↗

Spatial and Temporal Characterization of Polarization Entanglement

We describe the full temporal and spatial characterization of polarization-entangled photons produced by Spontaneous Parametric Down Conversions using an intensified high-speed optical camera, Tpx3Cam. This novel technique allows for precise determination of Bell inequality parameters and for new characterization methods for the spatial distribution of entangled quantum information. We also discuss a technique to synchronize multiple cameras separated by vast distances, which will be required for a distributed quantum network.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Final Report for contract DE-SC0010151, "A Cost-Effective Oxygen Separation System Based on Open Gradient Magnetic Field by Polymer Beads"

At present much of the oxygen enrichment market is based primarily on cryogenic systems, ion transport membranes made of ceramics, or polymer membranes technologies. All these methods have some positive and some negative attributes, but remain too expensive for the cost effective production of pure oxygen needed for clean renewable energy conversion projects. In a very successful Phase I period, the ITN-TAMU team accomplished the completion of most of the sub-tasks on oxygen separation based on our proposed magnetic field gradients. Theoretical and computer simulation data under different conditions of flow rates, magnetic flux, magnetic beads packing density, pressure and temperature have resulted very valuable observations. Chitosan based polymer magnetic beads showed the best results for uniformity and column packing. Due to limited magnetic force of 1 Tesla, we were restricted to use only single small column of magnetic beads and limited air pressure with controlled flow rate. We also fabricated smaller sized beads column with metal and clear plastic frames to be used for more concentrated packed capacity. Beads made with rare earth Neodymium were not uniform and were quite brittle. Different surfactants have minimized the effect of the de-aggregation of polymer magnetic beads. This Phase I development work also included overcoming key packaging hurdles such as high packing capacity of magnetic polymer beads and formation of consistent batch of magnetic beads. Market and commercialization studies were also initiated to show that there is a growing market for the proposed cost-effective oxygen separation system for energy conversion projects.

20 FOSSIL-FUELED POWER PLANTS↗

Self-deconstructing algae biomass as feedstock for transportation fuels

The potential for producing biofuels from algae has generated much excitement based on projections of large oil yields with relatively little land use. However, numerous technical challenges remain for achieving market parity with conventional non-renewable liquid fuel sources. Among these challenges, the energy intensive requirements of traditional cell rupture, lipid extraction, and residuals fractioning of microalgae biomass have posed significant challenges to the nascent field of algal biotechnology. Our novel approach to address these problems was to employ low cost solution-state methods and biochemical engineering to eliminate the need for extensive hardware and energy intensive methods for cell rupture, carbohydrate and protein solubilization and hydrolysis, and fuel product recovery using consolidated bioprocessing strategies. The outcome of the biochemical deconstruction and conversion process consists of an emulsion of algal lipids and mixed alcohol products from carbohydrate and protein fermentation for co-extraction or in situ transesterification.

09 BIOMASS FUELS↗

Bituminous Coal and Natural Gas to Electricity: >90% Capture Cases Technical Note

This technical note provides cost and performance estimates for post combustion carbon capture (PCCC) systems designed for greater than 90 percent capture on conventional PC- and NG-fueled power plants. The cost and performance estimates provided here were developed using the National Energy Technology Laboratory’s (NETL’s) well-documented methodology for conducting technoeconomic analysis of fossil energy conversion systems and leveraging published performance and cost projections for higher capture rate systems. Included in this technical note is a brief description of the method used to adjust select 90 percent capture cases from NETL’s Cost and Performance Baselines for Fossil Energy Systems Volume 1: Bituminous Coal and Natural Gas to Electricity, hereafter referred to as the Baseline Study. This technical note is intended to serve as an interim update to NETL’s Baseline Study cases by providing cost and performance estimates for high capture PCCC technology that can be deployed in the near-term at fossil-fueled electricity generating units.

20 FOSSIL-FUELED POWER PLANTS↗

Evaluation of transition metal oxide as carrier-selective contacts for silicon heterojunction solar cells

"Reducing light absorption in the non-active solar cell layers, while enabling the extraction of the photogenerated minority carriers at quasi-Fermi levels are two key factors to improve current generation and voltage, and therefore efficiency of silicon heterojunction solar devices. To address these two critical aspects, transition metal oxide materials have been proposed as alternative to the n- and p-type amorphous silicon used as electron and hole selective contacts, respectively. Indeed, transition metal oxides such as molybdenum oxide, titanium oxide, nickel oxide or tungsten oxide combine a wide band gap typically over 3 eV with a band structure and theoretical band alignment with silicon that results in high transparency to the solar spectrum and in selectivity for the transport of only one carrier type. Improving carrier extraction or injection using transition metal oxide has been a topic of investigation in the field of organic solar cells and organic LEDs; from these pioneering works a lot of knowledge has been gained on materials properties, ways to control these during synthesis and deposition, and their impact on device performance. Recently, the transfer of some of this knowledge to silicon solar cells and the successful application of some metal oxide to contact heterojunction devices have gained much attention. In this contribution, we investigate the suitability of various transition metal oxide films (molybdenum oxide, titanium oxide, and tungsten oxide) deposited either by thermal evaporation or sputtering as transparent hole or electron selective transport layer for silicon solar cells. In addition to systematically characterize their optical and structural properties, we use photoemission spectroscopy to relate compound stoichiometry to band structure and characterize band alignment to silicon. The direct silicon/metal oxide interface is further analyzed by quasi-steady state photoconductance decay method to assess the quality of surface passivation. In complement, we construct full device structures incorporating in some cases surface passivation schemes, with measured initial conversion efficiency over 15% and evaluate the carrier transport properties using temperature-dependent current-voltage and capacitance-voltage measurements. With this detailed characterization study, we aim at providing the framework to assess the potential of a material as a carrier selective contact and the understanding of how each of the aforementioned parameters on the metal oxide films influence the full solar cell operating performances.

14 SOLAR ENERGY↗