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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 325 records · Page 18
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Melter Tests to Define LAW Halide Concentrations, Phase 2

The present work represents the second of two phases to address the formation of secondary sulfate phases while processing high waste loading LAW formulations with elevated halide, chromium, and phosphate feed concentrations over a wide range of LAW waste types, including those with high potassium concentrations. The Test Plan for the present work outlines a series of tests designed to assess the formation of secondary phases over a range of sulfur and halide concentrations for two LAW streams and associated glass formulations as well as crucible testing to identify additives that have the potential to suppress the formation of secondary phases for wastes with high chlorine contents. The combined results from both phases of testing and from previous tests with these LAW waste streams will be used as inputs to future work to develop concentration limits for these components in the LAW glass property composition models and to support the modification and updating of the current WTP LAW glass formulation algorithm.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2015

HLW Processing for Complementary Disposition Strategy: Development and Testing of Glass and Feed Formulations

The objective of the work described herein was to develop and identify HLW glass compositions and glass forming additive blends for vitrification of selected HLW streams, which have undergone various degrees of washing but no other pretreatment, while maintaining high WLs, high processing rates, and acceptable glass properties. The glass formulations were actively designed and based on previous formulation experience and testing at VSL. The WTP baseline HLW property-composition models were used to select glass formulations for testing and to predict various glass properties. Crucible-scale fabrication of the HLW glasses that were formulated was performed and the product glasses were characterized with respect to select properties. A total of 10 HLW glasses were developed and tested for five fully washed waste batches and one singly washed waste batch.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2019

Hadronization of quarks and correlated di-hadron production in hard scattering

Understanding the dynamics of partons in general, and non perturbative sea, in particular, will be crucial for the understanding of strong interactions. Correlations of the spin of the target or/and the momentum and the spin of quarks, combined with final state interactions define the azimuthal distributions of produced particles. Production of correlated hadron pairs, in addition, will play an increasingly important role in the interpretation of pion electroproduction data in general, and hadronization process of quarks, in particular. More significant, than originaly anticipated, fraction of pions coming from correlated di-hadrons, indicated by recent CLAS12 measurements, and supported by various realistic models describing the hadronization process, may have a significant impact on various aspects of data analysis, including the modeling, composition, and interpretation of semi-inclusive DIS data, as well as calculations of radiative corrections. Studies of the nucleon structure beyond the traditional leading twist and current fragmentation of inclusive hadrons, provide qualitatively new tools to study the nucleon structure and extension of large x region well covered by JLab, to large Q2 at the EIC where it will be very important in interpretation of the data from JLab.

Avakian, Harut↗
DOE OSTI2018

Molecular Models and Wave Function Definitions for Models A-G of the [2Fe]F Cluster in FeFe-hydrogenase Maturase Enzyme HydF

The dataset contains all relevant atomic positional coordinates for 2Fe-cluster models, and electronic wave function data (using formatted Gaussian checkpoint files) as described in the related publication (see citation below). The version 2.0 contains additional models for [2Fe-2S] cluster linked [2Fe]F constructs. The top folder contains "analysis.xlsx" electronic spreadsheet that summarizes all the numerical results for absolute and relative electronic energy values, internal coordinates, calculated and scaled vibrational frequencies for diatomic stretching modes. The details of developing scaled quantum forcefields as a function of level of theory and model composition are also given. The schematic structural definitions are given in the "models.pdf" file and keys for abbreviations are provided in "symbols.txt" file.

carbonyl stretching frequencies↗
DOE OSTI2017

Fabrication and Properties of Advanced Ceramic Technetium Waste Forms - 17311

Technetium-99 (Tc, t{sub 1/2} = 2.13 x 10{sup 5} years) is a challenge from a nuclear waste perspective and is one of the most abundant, long-lived radioisotopes found in used nuclear fuel (UNF). Within the Hanford Tank Waste Treatment and Immobilization Plant, technetium volatilises at typical glass melting temperature, is captured in the off-gas treatment system and recycled back into the feed to eventually increase Tc-loadings of the glass. In this research we are providing a technical solution for continuously depleting the Tc-content of the glass melter feed by precipitating Tc from the off-gas effluents and effectively immobilizing {sup 99}Tc as durable ceramic waste form. We have developed a wet-chemical coprecipitation-based synthesis route to fabricate gram-size Tc-based pyrochlores with the model composition Sm{sub 2}(Tc{sub 0.5-x}Ru{sub x}Ti{sub 0.5}){sub 2}O{sub 7}. These ceramic Tc waste forms exhibit better technetium retention and corrosion resistance in ASTM C1220-10 based testing compared with technetium-containing LAWE4-type borosilicate glass, combined with optimal waste loading. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2018

Effects of Blending and In-Tank Pretreatment on Direct Feed Hanford High Level Waste Vitrification - 18434

A direct feed high level waste (DFHLW) option is under consideration for early operations of the Hanford Tank Waste Treatment and Immobilization Plant (WTP). In this option, the Pretreatment Facility would be bypassed in order to support an earlier start-up of the HLW Vitrification Facility. For HLW, this would mean that ultrafiltration and caustic leaching that would otherwise have been performed either would not be performed or would be replaced by interim pretreatment functions such as in-tank washings. These changes could result in higher aluminum contents, higher chromium contents, higher fractions of supernate, and lower solids contents in the HLW feed. As a result, glass formulations and downstream vitrification operations will be impacted. In the present work, we investigate the effects of various waste blending and in-tank pretreatment scenarios on DFHLW glass waste loadings, canister counts, and processing rates. Eleven source tanks and five waste groups were selected for the studies of waste blending. In addition, the five waste groups selected were the subjects of an in-tank pretreatment study. Glass property-composition models and melter test data were used to calculate waste loadings, canister counts, processing rates, and treatment durations for a range of DFHLW scenarios. The processing scenarios were defined by the types of waste blending and in-tank pretreatment that were assumed. Blending cases were evaluated that ranged between the 'No Blend' and 'Total Blend' extremes and included pairwise blending (blending of two source tanks, either completely or in various proportions) and macro-batches formed from various combinations of the source tanks. Over 36,000 possible pairwise blending scenarios were evaluated and an optimal retrieval/blending sequence was identified. The waste loading of this optimal sequence is within 0.03 wt% of the 'Total Blend' case. Further, a total of 38 retrieval sequences were identified that have waste loadings within 0.1 wt% of the 'Total Blend' case. To evaluate the effects of in-tank pretreatment, an in-tank wash/settle/decant process was assumed and tank-specific wash factors were employed. Washing of the macro-batch blends gave a general increase in HLW loading, decrease in canister count, and decrease in glass yield. Glass yields are towards the low end of the values expected for the WTP, which could lead to lower than nominal glass production rates. The waste loading increases and canister count reductions with washing were small for two of the wastes indicating that direct treatment of the unwashed waste may be practical. For wastes that are relatively low in sulfate and halides, excessive washing is counterproductive. The results highlight the importance of maintaining high solids content in the HLW feed to maintain glass production rates. The results also illustrate that the optimum washing strategy will need to be evaluated on a tank-to-tank basis. (authors)

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

Novel Mechanisms for the Formation of Dislocation Cell Patterns in BCC Metal

In this study, we present the first simulation results of the formation of dislocation cell wall microstructures in tantalum subjected to shock loading. Dislocation patterns and cell wall formation are important to understanding the mechanical properties of the materials in which they spontaneously arise, and yet the processing and self-assembly mechanisms leading to their formation are poorly understood. By employing transmission electron microscopy and discrete dislocation dynamics, we propose a new mechanism involving coplanar dislocations and pseudo-dipole mixed dislocation arrays that is essential to the pattern formation process. Our large-scale 3D DDD simulations demonstrate the self-organization of dislocation networks into cell walls in deformed BCC metal (tantalum) persisting at strain ε = 20%. The simulation analysis captures several crucial aspects of how the dislocation cell pattern affects metal plasticity, as observed in experiments. Although experimental evidence is inconclusive regarding whether cell wall formation takes place at the shock front, after the shock, during release, or when the sample has had enough time to relax post-recovery, our simulations indicate cell wall formation occurs after the shock and before release. The extended Taylor hardening composite model effectively considers the non-uniform dislocation density when cell walls form and accurately describes the corresponding flow stress.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Effects of Particle Characteristic Parameters on the Electrical Conductivity of TiB{sub 2}/Cu Composites: A Modified Model for Predicting Their Electrical Conductivity

High-strength and highly conductive copper matrix composites can not only maintain excellent electrical and thermal conductivity but also enhance the strength and hardness of materials, showing that composites have a bright future for development. Predictions of the effective electrical conductivity of copper matrix composites disagree with experimental data due to the dependence of the composites on several factors. Most prediction models simply consider the influence of the particle volume fraction on conductivity. In the present study, the influence of the volume fraction and the size of the TiB{sub 2} particle on the electrical conductivity of TiB{sub 2}/Cu composites are investigated. The obtained electrical conductivity results correlate with the volume fraction, size, and distribution of particles in a pure copper matrix. A modified model for predicting the electrical conductivity is proposed where the particle spacing parameters are introduced into the existing Maxwell model. The particle spacing parameter, as a fitting parameter, fits the experimental data of the copper matrix composites excellently.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Tadpole-induced electroweak symmetry breaking and pNGB Higgs models

We investigate induced electroweak symmetry breaking (EWSB) in models in which the Higgs is a pseudo-Nambu-Goldstone boson (pNGB). In pNGB Higgs models, Higgs properties and precision electroweak measurements imply a hierarchy between the EWSB and global symmetry-breaking scales, $v_H \ll f_H$. When the pNGB potential is generated radiatively, this hierarchy requires fine-tuning to a degree of at least $\sim v_H^2/f_H^2$. We show that if Higgs EWSB is induced by a tadpole arising from an auxiliary sector at scale $f_\Sigma \ll v_H$, this tuning is significantly ameliorated or can even be removed. We present explicit examples both in Twin Higgs models and in Composite Higgs models based on $SO(5)/SO(4)$. For the Twin case, the result is a fully natural model with $f_H \sim 1$ TeV and the lightest colored top partners at 2 TeV. These models also have an appealing mechanism to generate the scales of the auxiliary sector and Higgs EWSB directly from the scale $f_H$, with a natural hierarchy $f_\Sigma \ll v_H \ll f_H \sim{\rm TeV}$. Finally, the framework predicts modified Higgs coupling as well as new Higgs and vector states at LHC13.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Predictive Contaminant Transport Simulation with the P2R Model for the Composite Analysis Inventory Sensitivity Case

The Plateau to River (P2R) Model is a groundwater flow and contaminant fate and transport (F&T) simulation model used to support remedial activities conducted by the Central Plateau Cleanup Company (CPCCo) at the Hanford Site in Washington State. The model simulates contaminants of concern within the saturated zone of the uppermost aquifer beneath the Central Plateau and downgradient to the Columbia River. The overall objective of the saturated zone modeling effort is to provide a basis for making informed remedial action decisions based on descriptions of current and expected future contaminant concentrations in groundwater at decision points within and downgradient of the Central Plateau of the Hanford Site. Specifically, the purpose of this environmental calculation file (ECF) is to describe an inventory sensitivity case of the CA base case. The inventory sensitivity case implements a change in the activity contribution from the vadose zone in the A Trenches Area model (for tritium (H-3) and iodine-129 (I-129)), BC Cribs and Trenches model (for I-129 and technetium-99 (Tc-99)), and the PUREX Area model (for H-3 and I-129). All other simulated inventories are identical to the CA base case. The simulation of F&T of contaminants reported in this case will support dose predictions as part of the Hanford Site CA.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2022

Predictive Contaminant Transport Simulation with the P2R Model for the Composite Analysis Recharge Sensitivity Case

The Plateau-to-River (P2R) model is a groundwater flow and contaminant fate and transport (F&T) simulation model used to support remedial activities conducted by the Central Plateau Cleanup Company (CPCCo) at the Hanford Site in south-central Washington State. The overall objective of the saturated zone modeling effort is to provide a basis for making informed remedial action decisions based on descriptions of current and expected future contaminant concentrations in groundwater at decision points within and downgradient of the Central Plateau of the Hanford Site. Specifically, the purpose of this environmental calculation file (ECF) is to describe a recharge sensitivity case of the CA base case. The recharge sensitivity case implements a change in the activity contribution from the vadose zone in the A Trenches Area model (for tritium [H-3] and iodine-129 [I-129]), BC Cribs and Trenches model (for I-129 and technetium-99 [Tc-99]), or the Plutonium Uranium Extraction (PUREX) Area model (for H-3 and I-129). All other simulated inventories are identical to the CA base case. The simulation of fate and transport of contaminants reported in this case will support dose predictions as part of the updated Hanford Site CA.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2017

A non-orthogonal material model of woven composites in the preforming process

Woven composites are considered as a promising material choice for lightweight applications. An improved non-orthogonal material model that can decouple the strong tension and weak shear behaviour of the woven composite under large shear deformation is proposed for simulating the preforming of woven composites. The tension, shear and compression moduli in the model are calibrated using the tension, bias-extension and bending experiments, respectively. The interaction between the composite layers is characterized by a sliding test. The newly developed material model is implemented in the commercial finite element software LS-DYNA® and validated by a double dome study.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Regulatory Testing of RPP-WTP HLW Glasses to Support Delisting Compliance, VSL-04R4780-1, Rev. 0 (Sep 2004)

The primary goal of the testing described in this report was to collect data to demonstrate compliance of the immobilized high-level waste (IHLW) glasses with delisting requirements. The collected data will be used to support a petition to delist the IHLW glasses destined for the national disposal facility. The Delisting Data Quality Objectives (DQO) (Cook and Blumenkranz 2003) identified a list of (16) inorganic constituents of potential concern (COPCs) and their associated limits for delisting. These COPCs can be divided into three groups, Cases 1, 2, and 3, based on their Toxicity Characteristic Leaching Procedure (TCLP) responses versus their respective delisting limits. To briefly summarize, Case 1 COPCs are those that, when loaded at their highest expected concentration in Waste Treatment Plant (WTP) glasses, are not expected to leach at their respective delisting limits when the glasses are exposed to the TCLP. Case 2 COPCs may reach the delisting limits in TCLP leachates of WTP glasses if loaded to concentrations near their maximum expected concentrations in glass. Finally, Case 3 COPCs are components that are likely to be present in concentrations sufficient to exceed their respective delisting limits in TCLP leachates of some possible glasses. The test objective was to show that, for (i) the expected range of inorganic contents in the waste feed to the Hanford WTP high level waste (HLW) vitrification facility, (ii) the expected range of glass product compositions, and (iii) the Case 1 and Case 2 COPCs identified by the DQO, the IHLW glasses meet all the relevant requirements for delisting. For Case 3 COPCs (i.e., Cd), the testing was to demonstrate the relationship between glass composition and TCLP cadmium (Cd) release, and then employ the results to develop TCLP-composition response models. During WTP operations, TCLP-composition models can be used to predict, within the required statistical uncertainties, TCLP responses of IHLW production glasses that are within the compositional region used to develop the model.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2025

Improving commercial truck fleet composition in emission modeling using 2021 US VIUS data

Commercial trucks are essential elements of the nation's supply chain system. Meanwhile, intensive truck movements contribute significantly to system externalities, such as energy use and air pollution. However, collecting detailed fleet composition and distribution of operational patterns remains a barrier to accurately accounting for these impacts. The recently released 2021 US Vehicle Inventory and Use Survey (US VIUS) fills a critical gap in understanding commercial truck fleet distributions, their operations, and business constraints at the national scale. This study aims to understand the latest US commercial vehicle fleet composition and operational characteristics using 2021 US VIUS data and calibrate the fleet inputs in regulatory emission models to assess the potential emission implications of the VIUS-derived fleet composition. The emission rates for commercial trucks and default fleet composition are collected from the U.S. EPA's MOtor Vehicle Emission Simulator (MOVES4). The 2021 US VIUS data is applied to improve fleet characteristics such as the long-haul fraction and the vehicle mileage accumulation rate. The study also investigates potential emission reduction benefits under various forecasted fleet electrification scenarios. The energy consumption and critical air pollutant rates by vehicle types are compared between MOVES4 and US VIUS fleets for both current and future scenarios to provide insights into the latest U.S. commercial vehicle fleet characteristics and their implications on energy and emissions. This study helps policymakers and practitioners advance the commercial fleet generation for emission models. It also deepens the understanding of the emission reduction potential of the commercial fleet under various fleet projections.

2021 US VIUS↗
DOE OSTI2016

Review of strongly-coupled composite dark matter models and lattice simulations

We review models of new physics in which dark matter arises as a composite bound state from a confining strongly-coupled non-Abelian gauge theory. We discuss several qualitatively distinct classes of composite candidates, including dark mesons, dark baryons, and dark glueballs. Here, we highlight some of the promising strategies for direct detection, especially through dark moments, using the symmetries and properties of the composite description to identify the operators that dominate the interactions of dark matter with matter, as well as dark matter self-interactions. We briefly discuss the implications of these theories at colliders, especially the (potentially novel) phenomenology of dark mesons in various regimes of the models. Throughout the review, we highlight the use of lattice calculations in the study of these strongly-coupled theories, to obtain precise quantitative predictions and new insights into the dynamics.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

A Machine Learning Model for Predicting Composition of Catalytic Coprocessing Products from Molecular Beam Mass Spectra

Demand for the development of an automated and integrated refining process for biofuels has increased in recent years due to the lack of generalized process inspection tools. In bio-oil upgrading processes, all process variables are maintained based on the offline specification of intermediates and products. A lack of real-time product specifications in batch-wise monitoring can cause process failure and wasted resources. Therefore, there is a need for a fast and accurate intermediates/product specification tool that can be used for real-time specification to reduce waste and mitigate the risk of process failure. Here, to address this gap, we developed a machine learning (ML) model for predicting speciated bio-oil composition, including paraffin, iso-paraffins, olefins, naphthene, and aromatics. The model is trained using the mass spectra from upgraded products collected in the vapor phase before condensation and predicts the composition of the condensed product. Training ML models using raw mass spectra is challenging due to numerous overlapped peaks originating from different parent compounds. With this in mind, we propose a protocol that (i) transforms raw mass spectra to chemistry-inspired predefined features and (ii) trains decision tree-based models using these features. Our results show that the random forest model was robust against overfitting and had the highest accuracy compared to other models. Moreover, a stochastic ablation method determined the eight most significant features while maximizing the accuracy. Our protocol facilitates real-time compositional analysis of upgraded bio-oils and thus real-time process monitoring. Additionally, this protocol enables the rational design of efficient catalysts and the determination of optimal process conditions.

09 BIOMASS FUELS↗
DOE OSTI2016

Finite Element Simulation of Compression Molding of Woven Fabric Carbon Fiber/Epoxy Composites: Part I Material Model Development

Woven fabric carbon fiber/epoxy composites made through compression molding are one of the promising choices of material for the vehicle light-weighting strategy. Previous studies have shown that the processing conditions can have substantial influence on the performance of this type of the material. Therefore the optimization of the compression molding process is of great importance to the manufacturing practice. An efficient way to achieve the optimized design of this process would be through conducting finite element (FE) simulations of compression molding for woven fabric carbon fiber/epoxy composites. However, performing such simulation remains a challenging task for FE as multiple types of physics are involved during the compression molding process, including the epoxy resin curing and the complex mechanical behavior of woven fabric structure. In the present study, the FE simulation of the compression molding process of resin based woven fabric composites at continuum level is conducted, which is enabled by the implementation of an integrated material modeling methodology in LS-Dyna. Specifically, the chemo-thermo-mechanical problem of compression molding is solved through the coupling of three material models, i.e., one thermal model for temperature history in the resin, one mechanical model to update the curing-dependent properties of the resin and another mechanical model to simulate the behavior of the woven fabric composites. Preliminary simulations of the carbon fiber/epoxy woven fabric composites in LS-Dyna are presented as a demonstration, while validations and models with real part geometry are planned in the future work.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Injection-Molded Long-Fiber Thermoplastic Composites: From Process Modeling to Prediction of Mechanical Properties

This article illustrates the predictive capabilities for long-fiber thermoplastic (LFT) composites that first simulate the injection molding of LFT structures by Autodesk® Simulation Moldflow® Insight (ASMI) to accurately predict fiber orientation and length distributions in these structures. After validating fiber orientation and length predictions against the experimental data, the predicted results are used by ASMI to compute distributions of elastic properties in the molded structures. In addition, local stress-strain responses and damage accumulation under tensile loading are predicted by an elastic-plastic damage model of EMTA-NLA, a nonlinear analysis tool implemented in ABAQUS® via user-subroutines using an incremental Eshelby-Mori-Tanaka approach. Predicted stress-strain responses up to failure and damage accumulations are compared to the experimental results to validate the model.

Injection molding, long fiber thermoplastic, proce↗