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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Efficient and universal characterization of atomic structures through a topological graph order parameter

Abstract A graph-based order parameter, based on the topology of the graph itself, is introduced for the characterization of atomistic structures. The order parameter is universal to any material/chemical system and is transferable to all structural geometries. Four sets of data are used to validate both the generalizability and accuracy of the algorithm: (1) liquid lithium configurations spanning up to 300 GPa, (2) condensed phases of carbon along with nanotubes and buckyballs at ambient and high temperature, (3) a diverse set of aluminum configurations including surfaces, compressed and expanded lattices, point defects, grain boundaries, liquids, nanoparticles, all at nonzero temperatures, and (4) eleven niobium oxide crystal phases generated with ab initio molecular dynamics. We compare our proposed method to existing, state-of-the-art methods for the cases of aluminum and niobium oxide. Our order parameter uniquely classifies every configuration and outperforms all studied existing methods, opening the door for its use in a multitude of complex application spaces that can require fine structure-level characterization of atomistic graphs.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Breaking the bottleneck: Use of molecular tailoring approach for the estimation of binding energies at MP2/CBS limit for large water clusters

A pragmatic method based on the molecular tailoring approach (MTA) for estimating the complete basis set (CBS) limit at Møller-Plesset second order perturbation (MP2) theory accurately for large molecular clusters with limited computational resources is developed. It is applied to water clusters, (H{sub 2}O){sub n} (n = 7, 8, 10, 16, 17, and 25) optimized employing aug-cc-pVDZ (aVDZ) basis-set. Binding energies (BEs) of these clusters are estimated at the MP2/aug-cc-pVNZ (aVNZ) [N = T, Q, and 5 (whenever possible)] levels of theory employing grafted MTA (GMTA) methodology and are found to lie within 0.2 kcal/mol of the corresponding full calculation MP2 BE, wherever available. The results are extrapolated to CBS limit using a three point formula. The GMTA-MP2 calculations are feasible on off-the-shelf hardware and show around 50%–65% saving of computational time. The methodology has a potential for application to molecular clusters containing ∼100 atoms.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

WE-AB-204-08: Uncertainties in Kinetic Modeling of Shortened Dynamic 18F-FMISO PET Due to Image Noise

Purpose: To assess uncertainties in voxel-wise kinetic modeling (KM) of dynamic 18F-FMISO PET (dPET) due to image noise for different lengths of dPET acquisitions. Methods: 12 tumor time activity curves (TACs) deduced from 6 head and neck cancer patient dPET datasets (45min dPET + 10min frames at ∼95min and ∼160min respectively) were modeled using an irreversible two-tissue compartment model to estimate kinetic rate constants (KRCs) k3, vB, K1, and K1/k2 (reference standard). For each modeled TAC, 1000 noisy TACs were simulated by adding Gaussian noise with standard deviation equivalent to that observed on a voxel level in GE DSTE PET-CT. KM was conducted for each set of noisy TACs using (i) full dataset (170min), and repeated using (ii) 105min and (iii) 45min shortened subsets, with an input function that was image-derived from the dPET dataset of matching length. Absolute value of percent difference between KRCs from noisy TACs as estimated from either of 3 datasets and reference standard KRCs was used to represent bias. Results: For all KRCs, bias was higher for shortened datasets. For k3, bias was lower when actual k3 was higher: from 7%±5% (170min), 9%±7% (105min), and 14%±11% (45min) (actual k3=0.0098), to 32%±25% (170min), 45%±34% (95min), and 79%±48% (45min) (actual k3=0.0008). Similar relationship was observed for vB, with bias being between ∼7% (actual vB=0.28) and ∼26–34% (actual vB=0.08). For K1 [K1/k2], bias was ∼6–10% [∼2–3%] (dependence on actual value of K1 [K1/k2] was not observed). Conclusion: Uncertainties in voxel-wise KM of shortened 18F-FMISO dPET due to image noisy only are larger for shorter acquisitions and, for k3 [vB], the bias was found to be inversely correlated with the actual values of k3 [vB]. Using 45min subset, k3, vB, K1, and K1/k2 could be estimated to within ∼15–80%, ∼10–35%, ∼10%, and ∼3%, respectively.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2015

Dislocation model of nucleation and development of slip bands and their effect on service life of structural materials subject to cyclic loading

Most of the destructions of machine parts are of fatigue character. Under cyclic loading, the surface layer, in which hardening–softening processes rapidly occur, is formed almost at once after its beginning. The interaction of plastic-deformation traces with each other and with other structural elements, such as grains, results in the formation of a characteristic microstructure of the machine-part surface subject to cyclic loadings. The character of accumulation of slip bands and their shape (narrow, wide, twisting, and broken) depends on the conditions under which (under what factors) the cyclic loading occurs. The fatigue-resistance index expressed in terms of the slope of left portion of the fatigue curve linearized in logarithmic coordinates also depends on the set of relevant factors. The dependence of the surface damageability on the fatigue resistance index makes it possible to implement the method of predicting the fatigue curve by the description of the factors acting on a detail or construction. The position of the inflection point on the curve in the highcycle fatigue region (the endurance limit and the number of loading cycles, the ordinate and abscissa of the inflection point on the fatigue curve, respectively) also depends on the set of relevant factors. In combination with the previously obtained value of the slope of the left portion of the curve in the high-cycle fatigue region, this makes it possible to construct an a priori fatigue curve, thus reducing the scope of required fatigue tests and, hence, high expenses because of their long duration and high cost. The scope of tests upon using the developed method of prediction may be reduced to a minimum of one or two samples at the predicted level of the endurance limit.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Multi-Split Variable Refrigerant Flow (VRF) System Building Energy Simulations Using Performance Maps

Multi-split variable refrigerant flow (VRF) systems are highly energy-efficient HVAC (heating, ventilation and air conditioning) technologies that connect a single outdoor unit to multiple independent indoor terminal units using a common refrigerant circuit and a variable-speed compressor. Building energy simulations that incorporate VRF systems help model their unique operational characteristics and predict energy consumption in specific building designs. Traditionally, EnergyPlus models these systems by employing multiple sets of performance curves to characterize both individual terminal units and the outdoor unit. However, producing these curves is labor intensive and error prone, and they often do not capture all the key input and output variables. This paper introduces a novel approach that uses multi-dimensional performance maps to model VRF systems in building environments for space cooling. In this approach, performance maps are developed at the component level—separately for the outdoor unit and for each indoor terminal. The new modeling method is validated within EnergyPlus via a Python plug-in that contains a simple solver loop to coordinate the component-level, indoor, and outdoor unit maps. Furthermore, because performance maps can span more variables than traditional performance curves, they offer the opportunity to implement advanced controls, such as enhanced dehumidification and compressor modulation. A VRF air conditioner’s hardware system was modeled using the DOE/ORNL Heat Pump Design Model, which was automated to produce extensive performance maps for both the indoor and outdoor units.

Shen, Bo [ORNL] (ORCID:0000000336600393)↗
DOE OSTI2019

Materials informatics: From the atomic-level to the continuum

We report that in recent years materials informatics, which is the application of data science to problems in materials science and engineering, has emerged as a powerful tool for materials discovery and design. This relatively new field is already having a significant impact on the interpretation of data for a variety of materials systems, including those used in thermoelectrics, ferroelectrics, battery anodes and cathodes, hydrogen storage materials, polymer dielectrics, etc. Its practitioners employ the methods of multivariate statistics and machine learning in conjunction with standard computational tools (e.g., density-functional theory) to, for example, visualize and dimensionally reduce large data sets, identify patterns in hyperspectral data, parse microstructural images of polycrystals, characterize vortex structures in ferroelectrics, design batteries and, in general, establish correlations to extract important physics and infer structure-property-processing relationships. In this Overview, we critically examine the role of informatics in several important materials subfields, highlighting significant contributions to date and identifying known shortcomings. We specifically focus attention on the difference between the correlative approach of classical data science and the causative approach of physical sciences. From this perspective, we also outline some potential opportunities and challenges for informatics in the materials realm in this era of big data.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Hybrid gausslet/Gaussian basis sets

We introduce hybrid gausslet/Gaussian basis sets, where a standard Gaussian basis is added to a gausslet basis in order to increase accuracy near the nuclei while keeping the spacing of the grid of gausslets relatively large. The Gaussians are orthogonalized to the gausslets, which are already orthonormal, and approximations are introduced to maintain the diagonal property of the two electron part of the Hamiltonian so that it continues to scale as the second power of the number of basis functions rather than the fourth. We introduce several corrections to the Hamiltonian designed to enforce certain exact properties, such as the values of certain two-electron integrals. We also introduce a simple universal energy correction that compensates for the incompleteness of the basis stemming from the electron–electron cusps based on the measured double occupancy of each basis function. We perform a number of Hartree Fock and full configuration interaction (full-CI) test calculations on two electron systems and Hartree Fock on a ten-atom hydrogen chain to benchmark these techniques. The inclusion of the cusp correction allows us to obtain complete basis set full-CI results for the two electron cases at the level of several micro-Hartrees, and we see similar apparent accuracy for Hartree Fock on the ten-atom hydrogen chain.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Density functional theory study of the interaction of vinyl radical, ethyne, and ethene with benzene, aimed to define an affordable computational level to investigate stability trends in large van der Waals complexes

Our purpose is to identify a computational level sufficiently dependable and affordable to assess trends in the interaction of a variety of radical or closed shell unsaturated hydro-carbons A adsorbed on soot platelet models B. These systems, of environmental interest, would unavoidably have rather large sizes, thus prompting to explore in this paper the performances of relatively low-level computational methods and compare them with higher-level reference results. To this end, the interaction of three complexes between non-polar species, vinyl radical, ethyne, or ethene (A) with benzene (B) is studied, since these species, involved themselves in growth processes of polycyclic aromatic hydrocarbons (PAHs) and soot particles, are small enough to allow high-level reference calculations of the interaction energy ΔE{sub AB}. Counterpoise-corrected interaction energies ΔE{sub AB} are used at all stages. (1) Density Functional Theory (DFT) unconstrained optimizations of the A−B complexes are carried out, using the B3LYP-D, ωB97X-D, and M06-2X functionals, with six basis sets: 6-31G(d), 6-311 (2d,p), and 6-311++G(3df,3pd); aug-cc-pVDZ and aug-cc-pVTZ; N07T. (2) Then, unconstrained optimizations by Møller-Plesset second order Perturbation Theory (MP2), with each basis set, allow subsequent single point Coupled Cluster Singles Doubles and perturbative estimate of the Triples energy computations with the same basis sets [CCSD(T)//MP2]. (3) Based on an additivity assumption of (i) the estimated MP2 energy at the complete basis set limit [E{sub MP2/CBS}] and (ii) the higher-order correlation energy effects in passing from MP2 to CCSD(T) at the aug-cc-pVTZ basis set, ΔE{sub CC-MP}, a CCSD(T)/CBS estimate is obtained and taken as a computational energy reference. At DFT, variations in ΔE{sub AB} with basis set are not large for the title molecules, and the three functionals perform rather satisfactorily even with rather small basis sets [6-31G(d) and N07T], exhibiting deviation from the computational reference of less than 1 kcal mol{sup −1}. The zero-point vibrational energy corrected estimates Δ(E{sub AB}+ZPE), obtained with the three functionals and the 6-31G(d) and N07T basis sets, are compared with experimental D{sub 0} measures, when available. In particular, this comparison is finally extended to the naphthalene and coronene dimers and to three π−π associations of different PAHs (R, made by 10, 16, or 24 C atoms) and P (80 C atoms)

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

The CosmoVerse White Paper: Addressing observational tensions in cosmology with systematics and fundamental physics.

The standard model of cosmology has provided a good phenomenological description of a wide range of observations both at astrophysical and cosmological scales for several decades. This concordance model is constructed by a universal cosmological constant and supported by a matter sector described by the standard model of particle physics and a cold dark matter contribution, as well as very early-time inflationary physics, and underpinned by gravitation through general relativity. There have always been open questions about the soundness of the foundations of the standard model. However, recent years have shown that there may also be questions from the observational sector with the emergence of differences between certain cosmological probes. In this White Paper, we identify the key objectives that need to be addressed over the coming decade together with the core science projects that aim to meet these challenges. These discordances primarily rest on the divergence in the measurement of core cosmological parameters with varying levels of statistical confidence. These possible statistical tensions may be partially accounted for by systematics in various measurements or cosmological probes but there is also a growing indication of potential new physics beyond the standard model. After reviewing the principal probes used in the measurement of cosmological parameters, as well as potential systematics, we discuss the most promising array of potential new physics that may be observable in upcoming surveys. We also discuss the growing set of novel data analysis approaches that go beyond traditional methods to test physical models. These new methods will become increasingly important in the coming years as the volume of survey data continues to increase, and as the degeneracy between predictions of different physical models grows. There are several perspectives on the divergences between the values of cosmological parameters, such as the model-independent probes in the late Universe and model-dependent measurements in the early Universe, which we cover at length. The White Paper closes with a number of recommendations for the community to focus on for the upcoming decade of observational cosmology, statistical data analysis, and fundamental physics developments.

Dienes, Keith [Univ. of Arizona, Tucson, AZ (Unite↗
DOE OSTI2012

EquilTheTA: Thermodynamic and transport properties of complex equilibrium plasmas

EquilTheTA (EQUILibrium for plasma THErmodynamics and Transport Applications) is a web-based software which calculates chemical equilibrium product concentrations from any set of reactants and determines thermodynamic and transport properties for the product mixture in wide temperature and pressure ranges. The program calculates chemical equilibrium by using a hierarchical approach, thermodynamic properties and transport coefficients starting from recent and accurate databases of atomic and molecular energy levels and collision integrals. In the calculations, Debye length and cut-off are consistently updated and virial corrections (up to third order) can be considered. Transport coefficients are calculated by using high order approximations of the Chapman-Enskog method.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Fast ion generation and bulk plasma heating with three-ion ICRF scenarios

Launching electromagnetic waves in the ion cyclotron range of frequencies (ICRF) is an efficient method of plasma heating, actively employed in most of fusion machines. ICRF has a number of important supplementary applications, including the generation of high-energy ions. In this paper, we discuss a new set of three-ion ICRF scenarios and the prospect of their use as a dedicated tool for fast ion generation in tokamaks and stellarators. A distinct feature of these scenarios is a strong absorption efficiency possible at very low concentrations of resonant minority ions (∼ 1% or even below). Such concentration levels are typical for impurities contaminating fusion plasmas. An alternative ICRF scenario for maximizing the efficiency of bulk D-T ion heating is suggested for JET and ITER tokamaks, which is based on three-ion ICRF heating of intrinsic Beryllium impurities.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Towards Resiliency Evaluation of Vector Programs

The systems resilience research community has developed methods to manually insert additional source-program level assertions to trap errors, and also devised tools to conduct fault injection studies for scalar program codes. In this work, we contribute the first vector oriented LLVM-level fault injector VULFI to help study the effects of faults in vector architectures that are of growing importance, especially for vectorizing loops. Using VULFI, we conduct a resiliency study of nine real-world vector benchmarks using Intel’s AVX and SSE extensions as the target vector instruction sets, and offer the first reported understanding of how faults affect vector instruction sets. We take this work further toward automating the insertion of resilience assertions during compilation. This is based on our observation that during intermediate (e.g., LLVM-level) code generation to handle full and partial vectorization, modern compilers exploit (and explicate in their code-documentation) critical invariants. These invariants are turned into error-checking code. We confirm the efficacy of these automatically inserted low-overhead error detectors for vectorized for-loops.

fault injection↗
DOE OSTI2017

A Comprehensive Set of Impact Data for Common Aerospace Metals

Our results for the two sets of impact experiments are reported here. In order to assist with model development using the impact data reported, the materials are mechanically characterized using a series of standard experiments. The first set of impact data comes from a series of coefficient of restitution experiments, in which a 2 meter long pendulum is used to study "in context" measurements of the coefficient of restitution for eight different materials (6061-T6 Aluminum, Phosphor Bronze alloy 510, Hiperco, Nitronic 60A, Stainless Steel 304, Titanium, Copper, and Annealed Copper). The coefficient of restitution is measured via two different techniques: digital image correlation and laser Doppler vibrometry. Due to the strong agreement of the two different methods, only results from the digital image correlation are reported. The coefficient of restitution experiments are "in context" as the scales of the geometry and impact velocities are representative of common features in the motivating application for this research. Finally, a series of compliance measurements are detailed for the same set of materials. Furthermore, the compliance measurements are conducted using both nano-indentation and micro-indentation machines, providing sub-nm displacement resolution and uN force resolution. Good agreement is seen for load levels spanned by both machines. As the transition from elastic to plastic behavior occurs at contact displacements on the order of 30 nm, this data set provides a unique insight into the transitionary region.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Enrichable consortia of microbial symbionts degrade macroalgal polysaccharides in Kyphosus fish

ABSTRACT Coastal herbivorous fishes consume macroalgae, which is then degraded by microbes along their digestive tract. However, there is scarce genomic information about the microbiota that perform this degradation. This study explores the potential of Kyphosus gastrointestinal microbial symbionts to collaboratively degrade and ferment polysaccharides from red, green, and brown macroalgae through in silico study of carbohydrate-active enzyme and sulfatase sequences. Recovery of metagenome-assembled genomes (MAGs) from previously described Kyphosus gut metagenomes and newly sequenced bioreactor enrichments reveals differences in enzymatic capabilities between the major microbial taxa in Kyphosus guts. The most versatile of the recovered MAGs were from the Bacteroidota phylum, whose MAGs house enzyme collections able to decompose a variety of algal polysaccharides. Unique enzymes and predicted degradative capacities of genomes from the Bacillota (genus Vallitalea ) and Verrucomicrobiota (order Kiritimatiellales ) highlight the importance of metabolic contributions from multiple phyla to broaden polysaccharide degradation capabilities. Few genomes contain the required enzymes to fully degrade any complex sulfated algal polysaccharide alone. The distribution of suitable enzymes between MAGs originating from different taxa, along with the widespread detection of signal peptides in candidate enzymes, is consistent with cooperative extracellular degradation of these carbohydrates. This study leverages genomic evidence to reveal an untapped diversity at the enzyme and strain level among Kyphosus symbionts and their contributions to macroalgae decomposition. Bioreactor enrichments provide a genomic foundation for degradative and fermentative processes central to translating the knowledge gained from this system to the aquaculture and bioenergy sectors. IMPORTANCE Seaweed has long been considered a promising source of sustainable biomass for bioenergy and aquaculture feed, but scalable industrial methods for decomposing terrestrial compounds can struggle to break down seaweed polysaccharides efficiently due to their unique sulfated structures. Fish of the genus Kyphosus feed on seaweed by leveraging gastrointestinal bacteria to degrade algal polysaccharides into simple sugars. This study reconstructs metagenome-assembled genomes for these gastrointestinal bacteria to enhance our understanding of herbivorous fish digestion and fermentation of algal sugars. Investigations at the gene level identify Kyphosus guts as an untapped source of seaweed-degrading enzymes ripe for further characterization. These discoveries set the stage for future work incorporating marine enzymes and microbial communities in the industrial degradation of algal polysaccharides.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2019

Non-residential Electricity Prices: A Review of Data Sources and Estimation Methods

This paper presents a review of electricity price data sources and estimation methods for non-residential consumers, including a detailed empirical study of tariff-based prices collected as part of Lawrence Berkeley Lab's Tariff Analysis Project (TAP). We compare the TAP data to two other data sources: utility-level annual sales, revenues and consumer counts published by the Energy Information Administration (EIA), and the Typical Bills reports published by the Edison Electric Institute. A brief overview of the types of rate structures included in the TAP database illustrates the often complex relationship between the consumer's energy use and the costs they see on their electricity bills. We provide mathematical definitions of the different types of electricity price that are useful in cost-benefit analysis, construct estimation methods appropriate to each data set, compare the results, and evaluate the relative strengths and weaknesses of each approach. We also examine how price variation is driven by differences in season, region, industry business model, and variables characterizing consumer energy use. Tables of regional price estimates for each data source, based on 2015 data, are included in the Appendix to this paper.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2019

Status Report: Design and Fabricate Installation-Ready Test Capsule for the In-Situ Measurement of Elastic Properties Using an Optical Fiber-Based Measurement Technique

Microstructure evolution due to irradiation in a nuclear reactor can have a dramatic effect on material properties. A better understanding of this evolution is necessary for developing improved nuclear fuels and materials. The ability to measure such changes in real time is extremely limited due to the harsh conditions, high radiation fields, and limited access of the reactor environment. Through carefully designed experiments, measurement of elastic properties can be tied directly to microstructure. We present the methodology, design, and deployment plan for an instrument that has been developed to monitor grain microstructural changes during irradiation. Our measurement approach involves exciting and measuring the resonant frequency of a thin cantilever beam. Excitation and detection of the flexural vibrations of the beam are accomplished using optical methods that require only an optical fiber connection between the instrumentation and the sample. This technique has been demonstrated in a laboratory setting to monitor the recrystallization of highly textured copper during high temperature annealing. A test capsule incorporating this technique has been developed for in reactor testing. The capsule has been designed to be compatible with a reusable test module that allows simplified insertion in the TREAT reactor at INL. An exact replica of the instrument described in this Status Report, constructed from Quality Level 3 materials, is slated to be inserted into the TREAT reactor in FY19.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2016

SU-D-202-02: Quantitative Imaging: Correlation Between Image Feature Analysis and the Accuracy of Manually Drawn Contours On PET Images

Purpose: To evaluate the correlation between image features and the accuracy of manually drawn target contours on synthetic PET images Methods: A digital PET phantom was used in combination with Monte Carlo simulation to create a set of 26 simulated PET images featuring a variety of tumor shapes and activity heterogeneity. These tumor volumes were used as a gold standard in comparisons with manual contours delineated by 10 radiation oncologist on the simulated PET images. Metrics used to evaluate segmentation accuracy included the dice coefficient, false positive dice, false negative dice, symmetric mean absolute surface distance, and absolute volumetric difference. Image features extracted from the simulated tumors consisted of volume, shape complexity, mean curvature, and intensity contrast along with five texture features derived from the gray-level neighborhood difference matrices including contrast, coarseness, busyness, strength, and complexity. Correlation between these features and contouring accuracy were examined. Results: Contour accuracy was reasonably well correlated with a variety of image features. Dice coefficient ranged from 0.7 to 0.90 and was correlated closely with contrast (r=0.43, p=0.02) and complexity (r=0.5, p<0.001). False negative dice ranged from 0.10 to 0.50 and was correlated closely with contrast (r=0.68, p<0.001) and complexity (r=0.66, p<0.001). Absolute volumetric difference ranged from 0.0002 to 0.67 and was correlated closely with coarseness (r=0.46, p=0.02) and complexity (r=0.49, p=0.008). Symmetric mean absolute difference ranged from 0.02 to 1 and was correlated closely with mean curvature (r=0.57, p=0.02) and contrast (r=0.6, p=0.001). Conclusion: The long term goal of this study is to assess whether contouring variability can be reduced by providing feedback to the practitioner based on image feature analysis. The results are encouraging and will be used to develop a statistical model which will enable a prediction of contour accuracy based purely on image feature analysis.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2017

Current Efforts in Immobilized Low-Activity Waste Glass Testing to Support the Hanford Site Integrated Disposal Facility - 17119

Cleanup plans for Hanford site high-level radioactive mixed tank waste calls for separating the waste into high-level waste (HLW) and low-activity waste (LAW) fractions. The fractions will be vitrified separately at the Hanford Tank Waste Treatment and Immobilization Plant (WTP). The HLW glass will be sent to an offsite geological disposal facility while the immobilized low-activity waste (ILAW) glass will be disposed at the onsite Integrated Disposal Facility (IDF). In order to inform models used to predict the performance of ILAW glass at IDF, it is necessary to understand the corrosion behavior of the glass. In this paper, we discuss tests that account for the effects of 1) solution chemistry, 2) the ion exchange reaction, and 3) secondary phase formation on the glass dissolution rate. To quantify the effects of solution chemistry, specifically changes in pH, T, and Si concentration, the single-pass flow-through (SPFT) test method is applied. A designed set of these tests results in a set of kinetic rate law parameters that are used in a glass dissolution rate law based on transition-state theory. Furthermore, for SPFT tests with relatively high concentrations of Si, an ion exchange rate is provided. Additionally, through tests such as the pressurized unsaturated flow (PUF) test method, a suite of secondary phases can be compiled. The collection of kinetic rate law parameters, the ion exchange term, and the suite of secondary phases are provided to IDF performance assessment (PA) modelers. Lastly, we present a description of the efforts made to verify and validate the use of these parameters and secondary phases through the use of a field lysimeter present at the Hanford site. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗