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Results for “compositional complexity”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 307 records · Page 17
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Evaluation of GlassNet for physics-informed machine learning of glass stability and glass-forming ability

Glassy materials form the basis of many modern applications, including nuclear waste immobilization, touch-screen displays, and optical fibers, and also hold great potential for future medical and environmental applications. However, their structural complexity and large composition space make design and optimization challenging for certain applications. Of particular importance for glass processing and design is an estimate of a given composition's glass-forming ability (GFA). However, there remain many open questions regarding the underlying physical mechanisms of glass formation, especially in oxide glasses. It is apparent that a proxy for GFA would be highly useful in glass processing and design, but identifying such a surrogate property has proven itself to be difficult. While glass stability (GS) parameters have historically been used as a GFA surrogate, recent research has demonstrated that most of these parameters are not accurate predictors of the GFA of oxide glasses. Here, in this work, we explore the application of an open-source pre-trained neural network model, GlassNet, that can predict the characteristic temperatures necessary to compute GS with reasonable performance and assess the feasibility of using these physics-informed machine learning (PIML)-predicted GS parameters to estimate GFA. In doing so, we track the uncertainties at each step of the computation—from the original ML prediction errors to the compounding of errors during GS estimation, and finally to the final estimation of GFA. While GlassNet exhibits reasonable accuracy on all individual properties, we observe a large compounding of error in the combination of these individual predictions for the PIML prediction of GS, finding that random forest models offer similar accuracy to GlassNet. We also break down the performance of GlassNet on different glass families and find that the error in GS prediction is correlated with the error in crystallization peak temperature prediction. Lastly, we utilize this finding to assess the relationship between top-performing GS parameters and GFA for two ternary glass systems: sodium borosilicate and sodium iron phosphate glasses. We conclude that to obtain true ML predictive capability of GFA, significantly more data needs to be collected.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Consistency and reproducibility in atomic layer deposition

Atomic layer deposition (ALD) is a thin film synthesis technique that can provide exquisite accuracy and precision in film thickness and composition even on complex, large area substrates. Based on self-limiting surface chemistry, ALD can be insensitive to process conditions and reactor designs, allowing an ALD process developed in one lab to be easily reproduced in other labs. In practice, however, ALD is sometimes difficult to reproduce or replicate, and the results can vary substantially between ALD reactors and between labs. This is exemplified by large deviations in reports on the growth of, e.g., Al2O3, FeOx, and TiO2 given the same precursors under similar conditions. Furthermore, the problem of irreproducibility seems to be growing as ALD is adopted by more researchers and integrated into new applications. In this article, the authors highlight some of the major sources of variations and errors and common misconceptions related to ALD. In particular, the authors focus on issues related to precursors, substrates, and deposition tools. The authors illustrate these problems through examples from the literature, and they present results from numerical simulations that describe how nonidealities would manifest in thickness profiles in a typical cross-flow reactor. They also describe how reproducibility in ALD is linked to consistent experimental practice and reporting between labs. The authors’ hope is that by educating newcomers to ALD and advocating for consistent reporting of deposition conditions, they can minimize irreproducibility and enable ALD practitioners to realize the full potential afforded by self-limiting surface chemistry.

36 MATERIALS SCIENCE↗
DOE OSTI2024

INTERDUNE DEPOSITS AND STRATIGRAPHIC FRAMEWORK OF THE NAVAJO SANDSTONE IN THE LAKE POWELL AREA, UTAH, USA

The Western Interior of the USA was dominated by desert environments for much of the Jurassic. Of these desert environments, the most extensive by far was the Navajo Sandstone erg, which, in conjunction with its correlative Nugget and Aztec Sandstones, is thought to have covered well over 500,000 km2, and is one of the largest ergs preserved in the rock record. The Navajo Sandstone is also one of a few geologic units which show promise as a potential CO2 sequestration reservoir in Utah. It outcrops along the eastern and southern margin of the state, and subcrops throughout most of the central area. The Navajo Sandstone consists of stacked eolian deposits, composed of well sorted, clean sandstone, deposited in commonly tabular, high angle cross bedded paleodunes, which are on average 15 m thick. Interspersed between these paleodunes are interdune deposits. Interdune deposits consist of sandy to calcareous, predominantly planar bedded, lensoid units, ranging from <1 m up to 7 m thick. In some cases, these interdune deposits occur along more extensive stratigraphic bounding surfaces. Dating within the Navajo Sandstone has historically been very difficult, as a result of its predominantly clean, aeolian sandstone composition. In addition, complexity of internal stratigraphic surfaces coupled with a low structural dip and generally flat topography has resulted in a poor understanding of the internal stratigraphy of the Navajo Sandstone. Exceptional three-dimensional exposures of the Navajo Sandstone in the upper portions of Lake Powell permit us to relate interdune carbonates to a hierarchical bounding surfaces model. Here we use this combined approach to interpret the internal stratigraphy of the Navajo Sandstone in this region. This work forms part of a larger study of the Navajo Sandstone across Utah and its potential as a CO2 reservoir, by developing a more comprehensive stratigraphic framework, and increasing understanding of stratigraphic complexity within one of the most significant eolian systems in the world.

Mahon, Elizabeth↗
DOE OSTI2022

Standardizing an Intermediate-Scale High Explosive Safety Test Suite

Small-scale safety testing, while successful in screening out extremely dangerous explosive compositions, does not fully characterize the explosive hazards associated with handling larger, consolidated or bare charges. It is proposed that intermediate-scale tests using consolidated charges in the range 25 mg – 1 kg are warranted to satisfactorily address the hazards. A standard for this intermediate-scale testing should be developed, proofed, peer-reviewed and adopted to assist in the development of safe new high explosive compositions across the complex. This whitepaper explains why current small-scale safety testing is insufficient to characterize the handling hazard, identifies the guiding aspects of explosive response that drive the handling hazards associated with larger consolidated charges, and proposes a suite of tests/experiments that can serve as a starting point for an intermediate-scale safety standard.

42 ENGINEERING↗
DOE OSTI2025

Literature Review Investigating Historical Plutonium Solubility in SRS Tank Waste

The Savannah River Site (SRS) has designed the Accelerated Basin De-inventory (ABD) program to accelerate the de-inventory of L-Basin and accelerate the Spent Nuclear Fuel (SNF) disposition mission. Similarly, the H-Canyon facility at SRS is reestablishing the 6.3D electrolytic dissolver for dissolving unirradiated stainless-steel (SS) clad Fast Critical Assembly (FCA) fuel. In both discard types (ABD and FCA), plutonium is present and its complex solubility when composited to Concentration, Storage, and Transfer Facility (CSTF) sludge is being investigated as it may have downstream impacts to the liquid waste (LW) organization. This literature review aims to highlight and compile the existing literature on plutonium solubility in waste streams relevant to ABD and FCA discards, as well as discuss some considerations in analyzing solubility data of plutonium. This review serves to help define the analysis methods for future experiments involving plutonium (and other actinides) and in designing appropriate testing conditions surrounding these studies. This review is broken up into five parts and will discuss: (i) The possible effects of testing hold time and temperature on plutonium solubility, (ii) the influence of neutralization rate and particle size of freshly precipitated discards, (iii) the coprecipitation of plutonium with iron and uranium, (iv) predictive solubility modeling and the influence of supernate anions on solubility, and (v) the speciation of plutonium in solutionas a result of supernate anions.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2021

Topical Report on Water Balance Model Development and Initial Application

This topical report summarizes results from developing a generic dynamic water balance tool which can be used by coal-fired power plant operators to evaluate FGD water management strategies. EPRI is using a statistical software model created on the GoldSim platform and data from coal-fired energy plants to determine the fraction of power plant water needs that can be satisfied by electrodialysis reversal treatment and, correspondingly, the discharge volume and/or byproducts that still need to be managed. The generic model is designed to accept a number of easily obtainable process variables and generate probabilities of resultant water characteristics. The model is also constructed as a universal process flow; one that can be adjusted to accommodate most major components of an FGD blowdown handling system. The generic model is dynamic and utilizes user-inputted operational variation in water quality and quantity to best provide a probabilistic representation of potential performance outcomes. In order to account for complexities of water composition and treatment, a separate chemical modeling software is used to evaluate water chemistry and unit operation performance. The thermodynamic modeling software, OLI Studio, is employed to convert ion data from laboratory analyses into balanced molecular concentrations that are classified as dissolved and suspended solids. The dynamic water model is designed to import a total of 11 species commonly found in FGD blowdown water as molecular concentrations.Water management unit operations are used in the model and categorized by either physical unit operation blocks or chemical unit operations blocks. As the name implies, the physical water treatment blocks are unit operations that are exclusively physical changes to the system (e.g., separations and volume changes). The chemical water treatment blocks are unit operations where chemical changes occur and require the use of OLI Studio to characterize subsequent streams. Water and material balances from three unique coal-fired power plants were obtained and preliminary modeling on the dynamic water balance tool was performed using the extracted data from these power plants. These three power plants were chosen due to their unique configurations and water profiles that represented a variety of operational changes. Results from using the dynamic tool with the three plant configurations are presented and discussed in the context of the existing tool and planned future capabilities.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2023

THE IMPACT OF VISCOSITY ON MATERIAL TRANSITIONS IN LARGE FORMAT ADDITIVE MANUFACTURING OF POLYMER COMPOSITES

The need to produce complex geometries incompatible with traditional manufacturing techniques has fueled rapid growth in Large-Format Additive Manufacturing (LFAM). Printing of polymer composite materials have generated significant interest, but the production of Multi-Material (MM) structures with location-based material properties continues to be a challenge. Extrusion-based techniques have utilized multiple deposition heads to successfully print MM structures with both stiff and flexible regions, but these techniques often result in discrete material boundaries that concentrate stress and act as failure points. To avoid discrete interfaces, a novel dual-hopper configuration was developed for the Big Area Additive Manufacturing (BAAM) system that creates a blended material region within the structure. The ability to blend and freely switch between stiff polymer composites and flexible polymers enables printing of robust MM structures with site-specific properties. This study characterizes the influence of viscosity on a blended material transition between carbon fiber-filled acrylonitrile butadiene styrene (CF-ABS) and unfilled thermoplastic polyurethane (TPU), which have significantly different viscoelastic behaviors

Brackett, James↗
DOE OSTI2021

Using Complex Probability Amplitudes to Simulate Solute Transport in Composite Porous Media

Probability amplitudes are fundamental to quantum mechanics and offer robust descriptions of complicated systems, which have allowed physicists to explain behaviors inaccessible to classical physics. This article ponders how some of the same conceptual underpinnings of the mathematics used for modeling quantum systems might be applied to subsurface water resources problems and speculates how these tools could facilitate applications on quantum computers. A probability amplitude-based model for describing advective-dispersive transport in porous media using linear operators is investigated. The proposed complex valued model decomposes spreading into two “sub-continuum partial dispersion” coefficients, and this recovers classical spreading when the sum of these coefficients is the Fickian dispersion coefficient. However, the probability amplitudes have a manyto-one relationship to a probability distribution, so it embeds a level of heterogeneity into seemingly equivalent functions. Two propagators with different sub-continuum coefficients may have the same macroscopic behavior when either is considered in isolation, but when they act on the other the system’s behavior changes. Additionally, differences in the amplitudes cause a reduction in spreading as velocity correlations are disrupted, despite both propagators having identical dispersion coefficients, and this cannot be achieved using classical methods without changing the dispersion coefficient. The main point is that these amplitude-based models offer a way to embed information about the system into the propagators, instead of just “averaging it out” when making an upscaled model.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Discussion on molecular dynamics (MD) simulations of the asphalt materials

The application of asphalt materials in pavement engineering has been increasingly widespread and sophisticated over the past several decades. Variations in the properties of asphalt binder during mixing, transportation, and paving can affect the performance of asphalt pavement. However, the asphalt material is a non-homogeneous and complex organic substance, consisting of various molecules with widely various molecular weights, elemental compositions, and structures. This complexity leads to difficulties for researchers to clearly and immediately understand the properties of asphalt materials and their variations. The multi-scale research approach combines macroscopic experimental data and microscopic simulation results from a practical engineering perspective. It helps to improve the understanding of asphalt materials. The molecular dynamics (MD) simulation proposes a corresponding molecular model of asphalt material based on experimental data, and the simulation algorithm is able to derive properties similar to those of real asphalt. Here, this paper provides a comprehensive review of the current studies on MD simulation of asphalt materials, including modeling, properties, and multi-scale analysis. As a key part of the computational simulation, this paper discusses the typical asphalt binder and asphalt-aggregate interface models constructed by different groups, and also presents their differences from real samples and their feasibility based on fundamental properties. After the introduction of molecular models, the extensive work made by researchers based on molecular models is categorically reviewed and discussed. The strengths and weaknesses of MD simulation methods in the study of asphalt materials are also summarized in order to provide the reader with a more comprehensive understanding of the relevant contents and to guide subsequent research.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Nanoparticle-Induced Disorder at Complex Liquid–Liquid Interfaces: Effects of Curvature and Compositional Synergy on Functional Surfaces

The self-assembly of surfactant monolayers at interfaces plays a sweeping role in tasks ranging from household cleaning to the regulation of the respiratory system. The synergy between different nanoscale species at an interface can yield assemblies with exceptional properties, which enhance or modulate their function. However, understanding the mechanisms underlying coassembly, as well as the effects of intermolecular interactions at an interface, remains an emerging and challenging field of study. Herein, we study the interactions of gold nanoparticles striped with hydrophobic and hydrophilic ligands with phospholipids at a liquid–liquid interface and the resulting surface-bound complexes. We show that these nanoparticles, which are themselves minimally surface active, have a direct concentration-dependent effect on the rapid reduction of tension for assembling phospholipids at the interface, implying molecular coassembly. Through the use of sum frequency generation vibrational spectroscopy, we reveal that nanoparticles impart structural disorder to the lipid molecular layers, which is related to the increased volumes that amphiphiles can sample at the curved surface of a particle. The results strongly suggest that hydrophobic and electrostatic attractions imparted by nanoparticle functionalization drive lipid–nanoparticle complex assembly at the interface, which synergistically aids lipid adsorption even when lipids and nanoparticles approach the interface from opposite phases. The use of tensiometric and spectroscopic analyses reveals a physical picture of the system at the nanoscale, allowing for a quantitative analysis of the intermolecular behavior that can be extended to other systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Models of dislocation glide and strengthening mechanisms in bcc complex concentrated alloys

Abstract The mechanical response of complex concentrated alloys (CCAs) deviates from that of their pure and dilute counterparts due to the introduction of a combinatorially sized chemical concentration dimension. Compositional fluctuations constantly alter the energy landscape over which dislocations move, leading to line roughness and the appearance of defects such as kinks and jogs under stress and temperature conditions where they would ordinarily not exist in pure metals and dilute alloys. The presence of such chemical defects gives rise to atomic-level mechanisms that fundamentally change how CCAs deform plastically at meso- and macroscales. In this article, we provide a review of recent advances in modeling dislocation glide processes in CCAs, including atomistic simulations of dislocation glide using molecular dynamics, kinetic Monte Carlo simulations of edge and screw dislocation motion in refractory CCAs, and phase-field models of dislocation evolution over complex energy landscapes. We also discuss pathways to develop comprehensive simulation methodologies that connect an atomic-level description of the compositional complexity of CCAs with their mesoscopic dislocation-mediated plastic response with an eye toward improved design of CCA with superior mechanical response. Graphical abstract

36 MATERIALS SCIENCE↗
DOE OSTI2026

High hardness and oxidation-resistant Cr-containing medium entropy ZrTaW diboride

This study reports the successful synthesis of a Cr-containing (Zr 0.30 Ta 0.34 Cr 0.06 W 0.30 )B 2 medium-entropy boride (MEB) via an in-situ reactive borothermal reduction route from oxide precursors. High-energy ball milling was employed to homogenize the precursor mixture prior to reactive densification. X-ray diffraction confirmed the formation of a predominantly AlB₂-type hexagonal diboride structure together with a secondary (W X , M 1-X )B monoboride phase. Microstructural characterization revealed compositional heterogeneity and localized W-rich regions associated with the secondary phase. The synthesized medium-entropy boride exhibited enhanced mechanical properties, which are attributed to lattice distortion and solid-solution strengthening effects. Thermogravimetric analysis revealed complex multistage oxidation behavior, and the oxidation resistance was compared with conventional ultra-high-temperature diborides. The results demonstrate the strong relationship between oxide-derived processing, compositional complexity, phase evolution, and oxidation behavior, highlighting the potential of medium-entropy borides for high-temperature structural applications

36 MATERIALS SCIENCE↗
DOE OSTI2022

Three-dimensional imaging of grain boundaries via quantitative fluorescence X-ray tomography analysis

Abstract Three-dimensional visualization of material composition within multiple grains and across complex networks of grain boundaries at nanoscales can provide new insight into the structure evolution and emerging functional properties of the material for diverse applications. Here, using nanoscale scanning X-ray fluorescence tomography, coupled with an advanced self-absorption correction algorithm developed in this work, we analyze the three-dimensional gain distributions and compositions in a Ce 0.8 Gd 0.2 O 2-δ -CoFe 2 O 4 mixed ionic-electronic conductor system with high accuracy and statistical significance. Our systematic investigation reveals an additional emergent phase and uncovers highly intriguing composition stability ranges for the multiple material phases within this system. The presented visualization of composition variations across complex interfaces, supported by our quantitative composition analysis, discloses mechanistic pathways of the diverse phase transformations occurring in the material synthesis, providing insights for the optimization of transport properties in the mixed ionic-electronic conductor system.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Implications of reduced-complexity aerosol thermodynamics on organic aerosol mass concentration and composition over North America

Atmospheric organic aerosol (OA) mass concentrations can be affected by water uptake through its impact on the gas–particle partitioning of semi-volatile compounds. Current chemical transport models (CTMs) neglect this process. We have implemented the Binary Activity Thermodynamics model coupled to a volatility basis set partitioning scheme in the GEOS-Chem CTM, providing an efficient reduced-complexity OA model that predicts relative-humidity-dependent mixing and partitioning thermodynamics, while limiting the impact on computational efficiency. We provide a quantitative assessment of this water-sensitive OA treatment, focusing on a subdomain over North America. The updated OA scheme predicts a spatiotemporal mean enhancement in surface-level OA mass concentration of 145 % for January 2019 and 76 % for July 2019 compared to GEOS-Chem's most advanced OA scheme. The temporal mean surface-level OA organic mass concentration can increase by up to ∼590 % for January 2019 and ∼280 % for July 2019, with the greatest enhancements occurring over the ocean. The updated OA scheme also quantifies the OA-associated water content. The simulations show how different OA precursors and related OA surrogates contribute and respond to water uptake, including that due to changes in temperature and relative humidity over the diurnal cycle in selected winter and summer months. These results are independent of future CTM improvements involving updates to chemical reaction schemes and emission inventories. Our water-sensitive OA scheme allows for a better representation of the seasonal and regional variations in OA mass concentration in CTMs.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Actinide Elemental Ratios of Spent Nuclear Fuel Samples by Resonance Ionization Mass Spectrometry

While resonance ionization mass spectrometry (RIMS) has demonstrated utility in measuring isotopic compositions of elements in complex matrices without the need for chemical separation to remove isobaric interferences, it has had limited application in measuring elemental compositions. The ability to determine elemental compositions via an in situ method like RIMS would be an exceptional asset in spent nuclear fuel analysis, where they are important in assessing reactor histories and whose chemical separation presents a radiological hazard. However, quantitative elemental analysis by RIMS requires special considerations because each element is ionized by its own set of lasers tuned to element specific resonant ionization wavelengths. We present the first comprehensive study of measuring elemental ratios by RIMS in spent nuclear fuel. All actinides produced by neutron capture are enhanced significantly radially from the center to the edge of a fuel pellet. This edge effect is not readily accessible by conventional bulk measurements.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

Metabolic complexity drives divergence in microbial communities

Microbial communities are shaped by environmental metabolites, but the principles that govern whether different communities will converge or diverge in any given condition remain unknown, posing fundamental questions about the feasibility of microbiome engineering. Here, in this work, we studied the longitudinal assembly dynamics of a set of natural microbial communities grown in laboratory conditions of increasing metabolic complexity. We found that different microbial communities tend to become similar to each other when grown in metabolically simple conditions, but they diverge in composition as the metabolic complexity of the environment increases, a phenomenon we refer to as the divergence-complexity effect. A comparative analysis of these communities revealed that this divergence is driven by community diversity and by the assortment of specialist taxa capable of degrading complex metabolites. An ecological model of community dynamics indicates that the hierarchical structure of metabolism itself, where complex molecules are enzymatically degraded into progressively simpler ones that then participate in cross-feeding between community members, is necessary and sufficient to recapitulate our experimental observations. In addition to helping understand the role of the environment in community assembly, the divergence-complexity effect can provide insight into which environments support multiple community states, enabling the search for desired ecosystem functions towards microbiome engineering applications.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Effects of the microalgae Chlamydomonas on gastrointestinal health

The effects of consuming whole-cell biomass of the green algae Chlamydomonas reinhardtii on gastrointestinal health in mice and humans was examined. A 14-day murine model of acute colitis revealed significantly less weight loss in mice that received C. reinhardtii biomass by oral gavage. Based on this result, human volunteers with varying gastrointestinal symptoms were asked to consume 1 or 3 g of C. reinhardtii daily for 30 days. Participants reported changes in their gastrointestinal health through a questionnaire and provided stool samples to analyze the composition of their gut microbiome. Those who typically experience frequent gastrointestinal symptoms reported significantly less bowel discomfort or diarrhea, significantly less gas or bloating, more regular bowel movements, and better stool consistency when regularly consuming C. reinhardtii. Analysis of participant stool samples suggested the gut microbiome composition in all groups remained complex, and no signs of dysbiosis or adverse effect on microbial composition were observed.

60 APPLIED LIFE SCIENCES↗