Search NASA⌕ Search

SEARCH · Search NASA

Results for “manage simulation input data”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 379 records · Page 21

Release of Evaluated 235 U(n,f) Average Prompt Fission Neutron Multiplicities Including the CGMF Model

This report documents an evaluation of the average prompt fission neutron multiplicity, $\overline{v}_p$, of 235 U from 200 keV to 15 MeV that is a potential release candidate for the upcoming U.S. nuclear data library, ENDF/B-VIII.1. This evaluation had to be re-done from "scratch", as the input to the $\overline{v}_p$ evaluation of the previous library, ENDF/B-VIII.0, was lost. That means that all available experimental data were re-analyzed and uncertainties were re-estimated. Another major difference to ENDF/B-VIII.0 is that this evaluation includes model information from the Hauser-Feshbach fission fragment decay code CGMF, while ENDF/B-VIII.0 is based purely on experimental data. CGMF links several fission quantities with each other; $\overline{v}_p$ is predicted by assumptions made on, e.g., pre-neutron emission yields as a function of mass, the total kinetic energy, or spin and parity of fission fragments. This allows to perform two types of validation for the new 235 U $\overline{v}_p$: On the one hand, one can employ evaluated CGMF parameters obtained from fitting to experimental 235 U $\overline{v}_p$ to predict yields as a function of mass, the average total kinetic energy, or the mean energy of the prompt fission neutron spectrum. These model-predicted values can then be compared to experimental and evaluated data. The model-predicted fission-observable values using evaluated parameters obtained here are reasonably close to experimental data indicating the evaluated 235 U(n,f) $\overline{v}_p$ are physical. On the other hand, one can validate 235 U $\overline{v}_p$ with respect to integral responses such as fast ICSBEP critical assemblies or LLNL pulsed spheres. LLNL pulsed-sphere neutron-leakage spectra are minimally impacted by the new 235 U $\overline{v}_p$ as these experimental data are shape data and the $\overline{v}_p$ would mostly lead to a change in normalization of the data as the spheres are relatively thin (0.7 and 1.5 mean-free path) and, thus, mostly depend on 235 U $\overline{v}_p$ from 12-15 MeV. The change in the predicted effective neutron multiplication factor, k eff , of selected ICSBEP critical assemblies, however, is large compared to values using ENDF/B-VIII.0 and experimental k eff : The average bias is 108 pcm across all studied k eff values versus 12 pcm for ENDF/B-VIII.0. A reasonable performance in simulating keff (mean bias of 14 pcm) can be retained by tweaking 235 U $\overline{v}_p$ from 3-5 MeV, and combining it with a recent 235 U PFNS evaluation that is also a ENDF/B-VIII.1 release candidate.

235U↗

VENTSAR V3.0: A Python GUI for Estimating Contaminant Concentrations on or Near Buildings Due to Building Effects and Plume Rise and For Calculating Inhalation and Plume Shine Doses

VENTSAR: Originated as VENTAX (Smith and Weber 1983) on the IBM Mainframe at the Savannah River Site (SRS) as a Fortran program. Updated to VENTSAR XL V1.0 (Simpkins 1997) as a spreadsheet version using macros created in Microsoft Excel. Later updated to VENTSAR XL V2.0 (Dixon 2018) as a spreadsheet executing a modified version of the original VENTAX Fortran code. Estimates contaminant concentrations on or near a building from a release at a nearby location. Calculates concentrations for a given meteorological exceedance probability or for a given stability and wind speed combination. Can model a single building with or without a penthouse on top or a ground location from either a stack or ground release. Plume rise can be considered. Contaminant releases can be chemical or radioactive with downwind concentrations determined at user-specified distances. Wind passing over and around buildings creates a complicated dispersion pattern. Air-intake vents may be located on building roofs or near the ground downwind of a release source. An estimation of pollutant concentrations on or near a structure is important in determining expected pollutant levels. Meteorological data are selected based on a specific area of the site. Fortran-based VENTAX able to make fast, complex mathematical calculations. Not user-friendly VENTSAR XL V1.0 no longer supported due to obsolete Excel macros. VENTSAR XL V2.0 an interim solution using an Excel spreadsheet to interface with the modified VENTAX Fortran code. Requires user to have Microsoft Excel. Not an intuitive interface for someone unfamiliar with VENTSAR. Does not perform dose calculations. VENTSAR V3.0 goal to combine the strengths of previous versions of VENTSAR into a single, powerful yet user-friendly program with a Graphical User Interface (GUI). Not dependent upon a specific program or plug-ins. Self-contained package to be used on any computer running Microsoft Windows. User-friendly, intuitive GUI created in Python for parameter input. Executes same modified VENTAX Fortran code as VENTSAR XL V2.0. Outputs formatted text file of completed calculations for easy review and dissemination. Performs inhalation and plume shine dose calculations for up to 11 user-selected nuclides from a nuclide dose factor library of almost 500 nuclides. 12 test cases were created for verification of V1.0 and V2.0. Same test cases run in V3.0 to verify correct performance. V3.0 produced similar results to V1.0. Confirmed GUI did not alter calculations in any way. Comparisons of the test case results confirm the V3.0 GUI does not influence the VENTSAR calculations. Simply passes same input parameters to VENTAX Fortran code for execution. Provides end user an easy-to-use, intuitive tool to quickly make building effect and plume rise calculations, as well as, inhalation and plume shine dose calculations. No experience with or working knowledge of Fortran, Excel, command line, or macros required. Self-contained package allows VENTSAR be deployed to any Windows computer without the need for specific programs or plug-ins.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

CO2 Capture Strategies via Mineralization with Industrial Waste Brines

Large coal-fired power plants (>500 MW) account for 30% of global CO2 emissions, and long-term management of this CO2 to is urgently needed mitigate global temperature increases. Sequestration of CO2 within stable mineral carbonates (e.g., CaCO3) represents an attractive emission reduction strategy because it offers a leakage-free alternative to geological storage of CO2 in an environmentally friendly form. We have previously described a mineralization process in which divalent cations are sourced from various waste streams (e.g., produced water and brackish water) and alkalinity is induced via regenerable ion-exchange materials (Bustillos et. al. Frontiers in Energy Research. 2020, 8, 352). In our process, aqueous carbonate-bearing streams with pH > 8 are produced by contacting fresh water and carbon dioxide with various ion-exchange materials (e.g., Na form zeolites or ion exchange resins). These streams are mixed with produced water containing varying concentrations (~0.01 – 1.0 M) of Ca2+ leading to the precipitation of solid calcium carbonate (PCC). This process has the advantages of using regenerable solids in a simple and continuous process to increase the pH of water by ion exchange instead of relying on the consumption of costly and unsustainable sources of alkalinity (e.g., sodium hydroxide). While once-through column experiments showed the above benefits, the same were yet to established in a steady-state process with recycle streams. In this work, we set up a process simulation to quantify the energy requirements and CO2 emissions associated with the process and seek optimal produced water compositions and CO2 concentrations (5 – 20 vol%). The process simulation was set up in ASPEN Plus using eRNTL as the thermodynamic property method and sequential modular strategy. Ion exchange alkaline solution was simulated using sodium hydroxide and validated against the experimental data obtained from once-through kinetic experiments. Nanofiltration and reverse osmosis membrane steps were also implemented for the separation of divalent cations and production of fresh water and a regeneration stream following mineralization. Sensitivity analysis was carried out using a range of produced water compositions (0.01 – 1.0 M Ca2+, 0.001 – 0.15 M Mg2+, 0.5 – 3.5 M Na+ and 0.0004 – 0.002 M Fe2+) according to the United States Geological Survey (USGS) database. Calcium carbonate yields increased with increasing CO2 concentrations and were maximized using produced water compositions with larger Ca2+ concentrations. Maximum calcium carbonate yields produced at 5 vol%, 12 vol% and 20 vol% CO2 were 2.3 mmol/L, 5.5 mmol/L, and 9.3 mmol/L, respectively, with the formation of brucite (a magnesium hydroxide phase, Mg(OH)2) and goethite (an iron hydroxide phase, FeOOH) as the primary contaminant phases (99% calcite, 0.6% brucite, 0.4% goethite), which agree with phases detected by XRD experimentally. These results indicate high purity calcium carbonate can be precipitated using industrial waste streams. Consequentially, energy consumption and net CO2 emissions were minimized where precipitated calcium carbonate was maximized for all produced water compositions and CO2 concentrations. Minimum energy consumptions were 0.21 kWh/ton CO2 processed, with 98% of the energy input required coming from the membrane filtration steps. Produced water compositions with large Na+ concentrations (> 0.5 M) were effective at reducing energy consumptions due to faster regeneration time of ion exchange materials. Additionally, calculated net CO2 emissions were negative for the process and ranged from -0.02 kg/ton CO2 to -0.15 kg/ton CO2 processed, indicating a low emission process. We will also present techno-economic assessment showing the economic benefits of the current process as an alternative to the addition of stoichiometric bases to induce alkalinity for the precipitation of CaCO3.

Simonetti, Dante↗

An error reduction algorithm to improve lidar turbulence estimates for wind energy

Abstract. Remote-sensing devices such as lidars are currently being investigated as alternatives to cup anemometers on meteorological towers for the measurement of wind speed and direction. Although lidars can measure mean wind speeds at heights spanning an entire turbine rotor disk and can be easily moved from one location to another, they measure different values of turbulence than an instrument on a tower. Current methods for improving lidar turbulence estimates include the use of analytical turbulence models and expensive scanning lidars. While these methods provide accurate results in a research setting, they cannot be easily applied to smaller, vertically profiling lidars in locations where high-resolution sonic anemometer data are not available. Thus, there is clearly a need for a turbulence error reduction model that is simpler and more easily applicable to lidars that are used in the wind energy industry. In this work, a new turbulence error reduction algorithm for lidars is described. The Lidar Turbulence Error Reduction Algorithm, L-TERRA, can be applied using only data from a stand-alone vertically profiling lidar and requires minimal training with meteorological tower data. The basis of L-TERRA is a series of physics-based corrections that are applied to the lidar data to mitigate errors from instrument noise, volume averaging, and variance contamination. These corrections are applied in conjunction with a trained machine-learning model to improve turbulence estimates from a vertically profiling WINDCUBE v2 lidar. The lessons learned from creating the L-TERRA model for a WINDCUBE v2 lidar can also be applied to other lidar devices. L-TERRA was tested on data from two sites in the Southern Plains region of the United States. The physics-based corrections in L-TERRA brought regression line slopes much closer to 1 at both sites and significantly reduced the sensitivity of lidar turbulence errors to atmospheric stability. The accuracy of machine-learning methods in L-TERRA was highly dependent on the input variables and training dataset used, suggesting that machine learning may not be the best technique for reducing lidar turbulence intensity (TI) error. Future work will include the use of a lidar simulator to better understand how different factors affect lidar turbulence error and to determine how these errors can be reduced using information from a stand-alone lidar.

17 WIND ENERGY↗

Operational and Compositional Factors that Affect the Performance Properties of ARP/MCU Saltstone Grout

The Saltstone Production Facility (SPF) receives low level waste (LLW) salt solution from Tank 50H for treatment and disposal. Tank 50H receives transfers from the Effluent Treatment Project (ETP), the H-Canyon General Purpose Evaporator, and the Actinide Removal Process/Modular Caustic Side Solvent Extraction Unit (ARP/MCU) Decontaminated Salt Solution Hold Tank (DSS-HT). At the SPF, the LLW is mixed with premix (a cementitious mixture of portland cement (PC), blast furnace slag (BFS) and Class F fly ash (FA)) in a Readco mixer to produce fresh (uncured) saltstone that is transferred to the Saltstone Disposal Facility (SDF) vaults. The saltstone formulation (mix design) must produce a grout waste form that meets both placement and performance properties. In previous simulated saltstone studies, multiple compositional factors were identified that drive the performance properties of saltstone made from the projected ARP/MCU salt solution. This composition was selected as salt solution simulant since ARP/MCU is the primary influent into Tank 50H. The primary performance property investigated was hydraulic conductivity since it is a variable input property to the saltstone Performance Assessment (PA) transport model. In addition, the porosity, also referred to as void structure, is another variable that impacts the PA response. In addition, Young's modulus and cured density are other performance properties analyzed in this report; however they are indicators of the performance of saltstone and not direct inputs into the PA. The data from previous studies showed that the largest impact on the performance properties of saltstone was due to curing temperature, followed by aluminate concentration in the salt solution, water to premix ratio and premix composition. However, due to the scope of the previous studies, only a few mixes were cured and analyzed at higher temperatures. The samples cured at 60°C had an increased hydraulic conductivity of approximately 600 times that of the sample cured at room temperature. The hydration reactions initiated during the mixing of the premix and salt solution continue during the curing period in the vaults to produce the hardened waste form product. The heat generated from exothermic hydration reactions results in a temperature increase in the vaults that depends on the composition of the decontaminated salt solution being dispositioned, the grout formulation (mix design) and the pour frequency and volume. This heat generation is a contributing factor to the temperature increase in the vaults that leads to an increased cure temperature for the grout. This report will further investigate the impact of curing temperature on saltstone performance properties (hydraulic conductivity, Young's modulus, porosity, etc.) over a range of aluminate concentration, water to premix (w/p) ratio and weight percent fly ash in the premix processed at the SPF. The three curing temperatures selected for this study were chosen to provide data at fixed cure temperatures that represent measured temperatures in the SDF vaults. This does not represent the conditions in the vault where the temperature of the saltstone is continually changing with time. For example, it may take several days for the saltstone to reach 60°C at a given elevation. Previous results demonstrated that the rates at which a selected curing temperature is reached affect the performance properties. The approach taken in this task, a rapid increase to the curing temperature, may be conservative with respect to decreased performance. Nevertheless, the data will provide a basis from which to determine the impact of curing temperature on saltstone performance as a function of key variables. A statistical evaluation of the results for these mixes will be performed to provide the range, and associated uncertainties, of hydraulic conductivity and other properties over this factor space.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Defense Waste Processing Facility Nitric-Glycolic Flowsheet Chemical Process Cell Chemistry: Part 2

The conversions of nitrite to nitrate, the destruction of glycolate, and the conversion of glycolate to formate and oxalate were modeled for the Nitric-Glycolic flowsheet using data from Chemical Process Cell (CPC) simulant runs conducted by Savannah River National Laboratory (SRNL) from 2011 to 2016. The goal of this work was to develop empirical correlation models to predict these values from measurable variables from the chemical process so that these quantities could be predicted a-priori from the sludge or simulant composition and measurable processing variables. The need for these predictions arises from the need to predict the REDuction/OXidation (REDOX) state of the glass from the Defense Waste Processing Facility (DWPF) melter. This report summarizes the work on these correlations based on the aforementioned data. Previous work on these correlations was documented in a technical report covering data from 2011-2015. This current report supersedes this previous report. Further refinement of the models as additional data are collected is recommended. The glass REDOX depends on the concentrations of nitrate and manganese (oxidants), and of glycolate, formate, oxalate, carbon, and antifoam (reductants) in the melter feed. The waste sludge contains nitrite, nitrate, manganese (Mn), and oxalate. Virtually all of the nitrite is converted to nitrate or NO+NO 2 +N 2 O gases in the CPC. The portion of the nitrite converted to nitrate increases the amount of nitrate in the sludge. The amount of glycolate in the final melter feed depends on the amount of the glycolic acid feed that is destroyed. Similarly, the amounts of formate and oxalate formed during the decomposition of glycolic acid are required. The material balance on carbon was found to not close in most cases. Generally, there was less carbon at the end of testing compared to the inputs. The most uncertain product variable was glycolate, so material balances were performed where the glycolate concentration was adjusted, usually upward, to close the balance. Correlation versus the original, as-measured, data was generally poor, but correlation against the material balance adjusted values was greatly improved. It was also shown that the correlation of the measured REDOX versus the predicted REDOX was much better when the material balance adjusted glycolate values were used. Three data series were primarily used during the regressions of the data; these series were 1) Sludge Batch 9 NG flowsheet simulant runs NG51-62 (SB9-NG); 2) Scaled Runs + Bounding Hydrogen Runs (SR+BH); and 3) Runs GN43-50 and 57 (43-50,57). The glycolate destruction was found to correlate with acid stoichiometry (AS), percent reducing acid (PRA), and for some data series, headspace to simulant volume ratio (HSV), mercury (Hg), and nitrate. Although glycolate destruction for pairs of data series (e.g., [SB9-NG] and [SR+BH]) were found to depend on HSV, the combination of all three data series was not found to have significant dependence on this variable. The best model for glycolate destruction depended on AS, nitrate, and Hg. This model predicted the product glycolate compositions of the data to within 92-106%. The conversion of glycolate to formate was high when noble metals and Hg were not present, with values up to 100%. When noble metals and Hg were present, this conversion ranged from zero to 7%, and was dependent on AS. Lower AS gave higher conversions to formate. The conversion to oxalate was found to depend on the AS and the initial concentration of nitrite. An alternative fit versus AS and the form of ruthenium (Ru) used is a possible alternative. This fit was somewhat less statistically significant. This second model predicts that more oxalate is formed when Ru-nitrosyl nitrate is used rather than Ru chloride. The conversion of glycolate to oxalate ranged from zero to 6%. The conversion of nitrite to nitrate depended primarily on AS and PRA, with HSV and Hg being significant when these variables were varied. For multiple series of data, nitrite was also needed to SRNL-STI-2017-00172 5HYLVLRQ viL distinguish between data series, and the effect of HSV became insignificant. The best model for nitrite to nitrate conversion depended on AS, PRA, nitrite, and Hg. The 95% confidence intervals on the predicted values of glycolate destruction, glycolate to oxalate conversion, and nitrite to nitrate conversion were used to determine the uncertainty in the predicted REDOX when starting with only the composition of the sludge, AS, and PRA. Using the 95% confidences on an individual value (that is the confidence in getting a particular value for one single test as opposed to what the mean would be for multiple tests), the uncertainty in the predicted REDOX was calculated. The uncertainty in the actual product composition glycolate, oxalate, formate, and nitrate concentrations translated to an uncertainty in the REDOX value of ±0.1,which is approximately the uncertainty claimed in the REDOX model itself.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Contaminant Transport Modeling for Technology Evaluation and Long-Term Monitoring in the Tims Branch Testbed, SC - 20343

Studies conducted at U.S. DOE sites have shown the presence of heavy metals, radionuclides, and volatile organic compounds in surface water, groundwater, and soil as a result of nuclear activity in the Cold War era. Since the 1990's, innovative cleanup methods have been implemented in the Tims Branch watershed at Savannah River Site (SRS) to limit the contaminant flux to the stream that have reduced the contaminant concentrations to acceptable regulatory levels in the dissolved phase. A tin-based treatment which effectively eliminated all local anthropogenic mercury inputs to this ecosystem resulted in a known step function addition of inert tin oxide particles which now serve as a potential tracer for sedimentation and particle transport processes in the stream. The long-term effectiveness of this and other remediation techniques and the potential for remobilization of adsorbed contaminant in sediment during extreme hydrologic conditions however remains unclear. It is therefore important to understand not only the fate and transport of dissolved contaminants, but also the movement of sediment and the relevant interactions with dissolved contaminant. To narrow this knowledge gap, a study is being conducted using the Tims Branch watershed as a stream-scale ecosystem test-bed to identify the primary transport processes of major contaminants of concern (such as mercury, nickel and uranium) with an emphasis on interactions with sediment transport. This involves the development of a fully distributed hydrologic watershed model of the Tims Branch watershed to predict streamflow under extreme weather conditions, as well as the development of a comprehensive contaminant transport model that can properly account for coupled contaminant and sediment transport. Review of relevant research reports and peer-reviewed journals revealed that aside from advection-dispersion transport of dissolved contaminants, adsorption and desorption with suspended solids and bed sediment also play an important role in the transport of those contaminants of concern. To develop the fully distributed hydrologic watershed model, the MIKE SHE 2-dimensional (2D) land surface/3D groundwater model that simulates surface/subsurface hydrologic processes (such as overland flow, evapotranspiration, and infiltration) was coupled with a 1D streamflow model that accounts for stream water hydraulics (such as hydraulic structures, cross-sections, and network). To model contaminant transport, the MIKE 11 streamflow component was coupled with the MIKE 11 AD module that simulates solute transport through advection and dispersion, and MIKE ECO Lab module that accounts for both sediment transport and interactions with dissolved contaminant. At this stage, the development and optimization of the fully distributed hydrologic model has been completed, achieving satisfactory statistical results between observed and predicted discharge as indicated by a root mean square error (RMSE) of 0.039 cms and a Nash-Sutcliffe efficiency coefficient (NSE) of 0.764. The ongoing development of the contaminant transport model has also yielded realistic results from preliminary tests. Results from this study are a key to evaluating the effectiveness of tin (II)-based mercury treatment of wetlands at the SRS site, and are also relevant to evaluating the potential of using this type of novel remediation technology in other mercury-contaminated stream systems. Knowledge acquired from this research will also support interpretation of historical data on the trends of contaminant concentration distribution in Tims Branch, particularly considering the effect of extreme hydrological events on the stream flow and pollutant transport. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Infiltration Data Package for the E-Area Low-Level Waste Facility Performance Assessment

The infiltration data package contains the input parameters, the cap design and material properties assumptions, and the modeling results for the Hydrologic Evaluation of Landfill Performance (HELP) infiltration model simulations performed in support of the E-Area Low-Level Waste Facility Performance Assessment (PA). The infiltration estimates establish the upper boundary condition for the PORFLOW vadose-zone model and GoldSim model simulations for the following E-Area disposal unit types: Slit and Engineered Trenches, Low-Activity Waste Vault (LAWV), Intermediate-Level Vault (ILV), Componentin- Grout (CIG) special waste form trench segments, and the Naval Reactor Component Disposal Areas (NRCDAs). The infiltration data package builds upon relevant, foundational PA technical reports and memoranda from the past 15 years and is supported by three important components: the HELP model input parameter datasheets, HELP model input and output filenames and directory structure, and infiltration rates as a function of time for each scenario for each disposal unit type. For Slit and Engineered Trenches, a single best-estimate Bahia-grass case of two-percent slope and 585- foot slope length represents an upper bound on intact closure-cap infiltration rates over a 10,000-year period. Building upon the single, bounding, and intact case, two different approaches were considered for incorporating the effect of localized cap subsidence on infiltration rates in the PORFLOW flow and transport model simulations. In the first approach, a Monte Carlo probabilistic model was developed to calculate infiltration rates for 0.54%, 2%, 3.6%, and 4.9% subsidence scenariosa reflecting historical and future non-crushable content for the Slit and Engineered Trenches. The resulting blended (spatially and slope-length averaged) infiltration rates become an inflow upper boundary condition for the PORFLOW vadose zone model simulations. In the second and preferred approach, a Monte Carlo rectangle packing algorithm (Danielson, 2019) and a simplified equation for the total mass flux of water draining into a subsided compartment (Equation 1) will be employed to implement a weighted blending of radionuclide fluxes to the water table using the results of deterministic PORFLOW vadose zone simulations representative of specific subsidence cases. Finally, HELP-model results from sensitivity studies of the intact infiltration case were fit to a log-logistic function to generate infiltration profiles over a 10,000-year period for most-optimistic, more-optimistic, best-estimate, more-pessimistic, and most-pessimistic cases, for both the intact and four subsidence scenarios. For the LAWV and IL vaults, infiltration rate profiles for a 10,000-year period were developed for both an on-vault (above the concrete/metal vault roof) and an off-vault (10-foot soil zone adjacent to vault walls) scenario. The purpose of the off-vault simulations was to confirm that subsurface runoff from the concrete vault roof will adequately drain through the lowermost backfill layers adjacent to the vault walls. The LAWV and ILV infiltration profiles assume collapse of the concrete roof at relative Years 2,905 and 7,100, respectively. The identical Bahia-grass case with two-percent slope and 585-foot slope length assumed for the Slit and Engineered Trenches will represent an upper bound on intact infiltration rates for the NRCDAs and CIG special waste form as well. While the NRCDA casks are assumed to remain structurally intact (i.e., non-assumed to collapse 300 years after the end of operations. Because both rows of the existing CIG trench segments in ST23 (formerly CIG01) extend across the planned cap crest, the subsided CIG trench segments are treated conservatively in the HELP model as a 100%-subsidence case with zero subsurface run-on. The CIG special waste form trench segment infiltration profile, therefore, consists of an intact-cap period from relative Year 100 to Year 300, followed by a 100%-subsidence period from relative Year 300 to Year 10,100.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Vadose and Saturated Zone Flow and Transport Model Package Report for the Active Trenches of the Low-Level Burial Grounds, Hanford Site, Washington

This model package report (MPR) documents the development of the integrated vadose and saturated zone flow and transport model developed for the performance assessment of Trenches 31 and 34 in the low-level burial grounds (LLBGs). This modeling capability is intended for use in addressing the analysis requirements outlined in DOE O 435.1, Chg 1, Radioactive Waste Management1. The overall objective of the modeling effort is to provide a basis for making informed disposal decisions pertinent to Trenches 31 and 34. The purpose of the MPR is to document the development of the three-dimensional numerical vadose zone and saturated flow and transport model test case and evaluate its adequacy to support the LLBG performance assessment. The purpose is not to present results for DOE 435.1 decision making. The use of the model to perform base case and sensitivity analysis for the LLBG performance assessment, including inputs and results, is documented separately in subsequent environmental calculation files. This report discusses the development and translation of the conceptual model for flow and contaminant transport into the LLBG performance assessment three-dimensional numerical flow and transport model evaluated using the Subsurface Transport Over Multiple Phases (STOMP©) simulator. The development of representative geologic framework is described along with the implementation of waste release models used to represent contaminant release from waste disposed in the trenches. The report also provides the technical basis for specific model parameters and boundary conditions, along with description of modeling assumptions. This MPR includes certain calculations that are necessary to demonstrate the soundness of the model. Results provided by the model include vadose zone and saturated zone flow fields, and estimates of the possible future concentration in groundwater of technetium-99 and iodine-129 as example test cases. As an evaluation of the test cases, the model estimates of current vadose conditions are compared to available and analogous field and laboratory data, and compared to the results from the original performance assessment model (WHC-EP-0645, Performance Assessment for the Disposal of Low-Level Waste in the 200 West Area Burial Grounds 2 ). The features, events, and processes applicable to vadose zone and saturated zone flow and transport model are identified, and representative initial estimates for various parameters are documented. Note that the parameter estimates presented in this MPR are for illustration purposes, and may or may not reflect values selected for eventual performance assessment. Several key topical discussions (i.e., basis for recharge estimates, basis for vadose zone modeling, basis for saturated zone model development, and calibration) are included, which serve as the groundwork for confidence building for the groundwater pathway modeling and results. Numerical simulation results based on an example test case are included to illustrate the use of the combined saturated-unsaturated model in performance assessment calculations. Sensitivity and uncertainty results are not included in this MPR. Those results will be included in future environmental calculation files. The inclusion of the trapezoidal trench geometry and construction details in the finite difference grid introduces some gross simplifications regarding the trench and liner systems. The model test case presented in this MPR includes the assumption that the trench liner system does not affect flow through or around the trenches after the liner system is assumed to fail. This MPR also includes results of other test cases that involve alternate assumptions about how to incorporate the hydraulic effects of the trenches into the vadose zone of the model. These alternate cases do not attempt to account for the presence of the liner system after its assumed failure either. None of these cases is considered to be the base case at this time. Analysis and alternate cases that attempt to account for the presence of the liner system in greater detail, and its effect on flow through and around it, are to be documented in subsequent environmental calculation files. Depending on the results of those analyses and alternate cases, the eventual base case may involve more detailed inclusion of the effects of the liner system hydraulics.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

NbTaV_BCC_SolidSolution_128atoms_VASP6

We performed density functional theory (DFT) calculations for body-centered-cubic (BCC) structures with 128 lattices sites of solid solution ternary alloys niobium-tantalum-vanadium (Nb-Ta-V). The first-principle code that has been used to run the calculations is the closed-source Vienna Ab-Initio Simulation Package (VASP). The calculations have been collected by sampling chemical compositions across the entire compositional range. The chemical compositions have been sampled by progressively changing the number of atoms per constituent by 8. For each chemical composition of binaries and ternaries, the first-principle calculations have been run for 100 randomized arrangements of the constituents on the BCC lattice sites. We collected data for a total of 10,500 randomized atomic structures over 105 chemical compositions. The calculations have been collected on NERSC-Perlmutter using the VASP 6.3.2. The VASP calculations for every atomic structure have been performed in 2 main steps: 1. Starting from an ideal body-centered-cubic (BCC) structure, geometry optimization with low precision has been executed to perform a preliminary optimization of the atomic structure. The output for this calculations is available in the files 0.CONTCAR, 0.OUTCAR, rlx1.out. 2. Using the atomic structure resulting from the preliminary geometry optimization, a second geometry optimization has been performed using normal precision. The output for this calculations is available in the files CONTCAR, OUTCAR, rlx2.out, vaspout.h5, and vasprun.xml. Every chemical composition sampled across the composition range in the dataset has its own directory. The convention used to name the directories for ternary alloys is AXBYCZ, where A, B, and C refer to the constituents, and X, Y, and Z are positive integers that represent the number of atoms for each constituent and their values still sum up to 128. Each atomic structure associated with a specific chemical composition has its own sub-directory within the directory of the corresponding chemical composition. The sub-directories for each atomic structure for each chemical composition are named 'case-*', where * is a positive integer that spans all the values from 1 through 100, extremes included. The files contained in each sub-directory 'case-*' for each atomic structure are as follows: 1. INCAR: input file that contains various parameters and settings for controlling the behavior of the electronic structure calculations 2. 0.POSCAR: input file that defines the atomic structure of a system 3. 0.CONTCAR: output file that provides the atomic positions and cell parameters after the first geometry optimization has been run with the precision variable set to PREC=Low in the INCAR file 4. 0.OUTCAR: output file that contains detailed information about the progress of a calculation after the first geometry optimization has been run with the precision variable set to PREC=Low in the INCAR file 5. rlx1.out: file with diagnostic information about the execution of the first geometry optimization with precision variable set to PREC=Low in the INCAR file 6. POSCAR: input file that defines the atomic structure of a system after the first geometry optimization has been run at low precision. This represents the input for the second geometry optimization run with the precision variable set to PREC=Normal in the INCAR file 7. CONTCAR: output file that provides the atomic positions and cell parameters after the second geometry optimization has been run with the precision variable set to PREC=Normal in the INCAR file 8. OUTCARL: output file that contains detailed information about the progress of a calculation after the second geometry optimization has been run with the precision variable set to PREC=Normal in the INCAR file 9. rlx2.out: file with diagnostic information about the execution of the second geometry optimization with precision variable set to PREC=Normal in the INCAR file 10. vaspout.h5: hierarchical HDF5 file containing the inputs and outputs of a VASP calculation. To analyze the data in this file we recommend using py4vasp. This file is only produced if the VASP version used is compiled with HDF5 support 11. vasprun.xml: contains similar information to OUTCAR, but in an xml format. This research is sponsored by the Artificial Intelligence Initiative as part of the Laboratory Directed Research and Development (LDRD) Program of Oak Ridge National Laboratory, managed by UT-Battelle, LLC, for the US Department of Energy under contract DE-AC05-00OR22725. This work used resources of the Oak Ridge Leadership Computing Facility, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC05-00OR22725, under Directorate Discretionary awards MAT025 (Materials Science) and LRN026 (Machine Learning), and INCITE award MAT201. This work also used resources of the National Energy Research Scientific Computing Center, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231, under award ERCAP0025216.

36 MATERIALS SCIENCE↗

PipeSight: A High-Performance Computing Platform for Pipeline Integrity Management

The Phase I feasibility study completed as part of this project has led to a number of innovative technologies being developed and has laid the foundation for a successful Phase II effort to commercialize a platform for managing the integrity of pipelines for the damage mechanisms of the new, hybrid-energy based economy. To ground the development efforts and direction of the project, an extensive market research and customer discovery effort was undertaken early in Phase I. Through this effort, a number of pipeline owners and operators were interviewed, and the following key findings were discovered about the pipeline industry: • Small pipeline operators do not have the central engineering groups necessary to perform their own independent analysis of inspection data, but instead rely on summarized tally sheets provided to them by inspection service providers. • The time it takes to go from an inspection to a completed engineering assessment, even for small segments of pipeline, can take anywhere from 30-120 days. During this delay, critical threats can (and have been known to) cause failures. • Uncertainty is often not accounted for in the assessment of pipeline integrity. The tally sheets provided by third-party service providers are almost always deterministic in nature, identifying threats that present a concern only to the current (not the future) integrity of the pipeline. • It is uncommon to apply the latest technologies to perform advanced assessments of damaged pipelines. There is a desire to use more advanced analysis capabilities to assess threats. Many pipeline operators indicated that they would often excavate a pipeline to perform an inspection and find that the damage was not as bad as they anticipated, thus using limited resources unnecessarily. Companies are not consistent in their use of inspection data to determine corrosion rates, and those that do only calculate deterministic corrosion rates. • The industry has prominently relied on time-based inspections but has recently started to transition to risk-based inspections. However, there appears to be no uniform guidance on how to do so while properly accounting for all sources of uncertainty. • Companies are not storing inspection data in a manner that allows for the ready determination of temporal trends. • Predictive maintenance principles and practices are beginning to be used by early adopters • Some pipelines are being re-purposed to transport different process fluids than they were designed for, e.g., H 2 and CO 2 rich process streams to serve the new hybrid-energy based economy, which are presenting new integrity concerns for the existing pipeline network that crisscrosses the United States. As a result of these discoveries, we were able to target the development efforts in Phase I to best serve the needs of the industry. In Phase I, we developed a way to correlate multiple large-scale scans of the pipeline to determine a probabilistic corrosion rate that accounts for all sources of error and uncertainty in the inspection process. This probabilistic corrosion rate can be used to predict the future thickness distribution of the pipe wall. We demonstrate how this analysis may be performed in an analytical fashion and has been implemented in such a manner that it can be readily distributed using GPU computing through integration of the Kokkos programming model. We also make a very novel extension of the analytical corrosion rate model to Bayesian Networks (an explainable AI technique) that can account for non-parametric distributions of corrosion rates. With the predictions made above for the probabilistic corrosion rate and corresponding future distribution of the pipe wall thickness, we can assess the integrity of the pipeline through the use of a probabilistic engineering assessment. We developed a novel screening data analysis approach that can rapidly identify ‘hotspots’ (local thin areas) where the integrity of the pipeline is a concern. Once more, we implemented this screening approach in C++ to leverage GPU computing via the Kokkos programming model. After the critical hotspots are identified, we developed a program that can automatically generate an advanced finite element model of the damaged regions. Since the number of damaged regions that require advanced analysis can number in the thousands, we integrated an open-source container-native workflow engine for orchestrating parallel jobs on the cloud. Initially, these advanced numerical models were only designed to account for loading due to internal pressure. However, in a slight pivot from the initial Phase I proposal, we developed a complete pipe stress analysis program (called Simflex) which can simulate the complete pipeline and its response to thermal expansion, pressure, thermal bowing, weight, wind, earthquake, support displacement, support friction and external forces. This pipe stress analysis program was written generically, to handle any piping system, but contains the features needed to model long pipelines (i.e., it incorporates a model for soil mechanics and can account for the nonlinear boundary conditions necessary to simulate long underground pipelines). This pipe stress analysis program can simulate any segment of the pipeline (simple or complex) under any set of conditions and loads, to determine the supplemental loads (axial forces and bending moments) at the location of damage. This enables the most accurate state of stress to be accounted for in the pipeline, which can prove critical when evaluating the integrity of a damaged region. In the process of developing the technologies to perform the integrity assessment of the pipeline, we also extended one of the industry standard approaches for performing the assessment of local thin areas that extend more in the circumferential direction than the longitudinal direction of the pipeline. This approach was presented to the API 579-1/AS ME FFS-1 steering committee in November 2021 for consideration in the next edition of the industry standard for Fitness-For-Service (expected to be released in 2023). To help pipeline operators make decisions with the results on any integrity assessment, we developed a new approach to the life-cycle management of pipelines which uses a Bayesian Decision Network. The network is designed to help pipeline operators plan and prioritize inspection activities and ultimately make smarter, more cost-effective decisions. The Bayesian approach accounts for all sources of uncertainty and carries them through to the final optimal decisions, providing a probabilistic framework for optimizing inspection intervals. The proof-of-concept networks developed in the feasibility study are complete, verified, and are focused on a subset of the pipeline. To expand this novel approach to the scale necessary for an entire network of pipelines in Phase II, we will leverage the DOE-funded Bengi solver for industrial-scale decision making with Bayesian Networks [22]. Once implemented, we will be able to provide the pipeline industry with a much-needed tool for optimal inspection planning using truly explainable artificial intelligence (XAI). To handle all of these advanced capabilities into a cloud-based platform, the architecture of the Equity Engineering Cloud (EEC) was extended to include Argo Workflows, a framework capable of distributing and managing a massive number of jobs that consume their own resources, such that thousands of serial finite element simulations can be run in parallel. As part of this substantial undertaking, we also integrated Argo Continuous Delivery (CD) into the EEC, to aid with the rapid prototyping and iterations that will be imperative to the success of the PipeSight platform’s Agile development process in Phase II. As part of the pipe stress analysis program, we also developed a custom visualizer that leverages the DOE-funded VTK visualization library. We added custom contouring capabilities and a means for interacting visually with both the inputs and outputs of the pipe stress analysis program. We also developed routines for automating the post-processing of the finite element simulations to determine if any failure criteria are met and to visualize the deformations, stresses and strains in ParaView using the exodus II file format (a subset of netCDF).

24 POWER TRANSMISSION AND DISTRIBUTION↗

Integrated Waste Treatment Unit (IWTU) Input Coal Analyses and Off-Gass Filter (OGF) Content Analyses

A full engineering scale Fluidized Bed Steam Reformer (FBSR) system is being used at the Idaho Nuclear Technology and Engineering Center (INTEC) to stabilize acidic Low Activity Waste (LAW) known as Sodium Bearing Waste (SBW). The INTEC facility, known as the Integrated Waste Treatment Unit (IWTU), underwent an Operational Readiness Review (ORR) and a Technology Readiness Assessment (TRA) in March 2014. The IWTU began non-radioactive simulant processing in late 2014 and by January, 2015 ; the IWTU had processed 62,000 gallons of simulant. The facility is currently in a planned outage for inspection of the equipment and will resume processing simulated waste feed before commencing to process 900,000 gallons of radioactive SBW. The SBW acidic waste will be made into a granular FBSR product (carbonate based) for disposal in the Waste Isolation Pilot Plant (WIPP). In the FBSR process calcined coal is used to create a CO2 fugacity to force the waste species to convert to carbonate species. The quality of the coal, which is a feed input, is important because the reactivity, moisture, and volatiles (C,H,N,O, and S) in the coal impact the reactions and control of the mineralizing process in the primary steam reforming vessel, the Denitration and Mineralizing Reformer (DMR). Too much moisture in the coal can require that additional coal be used. However since moisture in the coal is only a small fraction of the moisture from the fluidizing steam this can be self-correcting. If the coal reactivity or heating value is too low then the coal feed-rate needs to be adjusted to achieve the desired heat generation. Too little coal and autothermal heat generation in the DMR cannot be sustained and/or the carbon dioxide fugacity will be too low to create the desired carbonate mineral species. Too much coal and excess S and hydroxide species can form. Excess sulfur from coal that (1) is too rich in sulfur or (2) from overfeeding coal can promote wall scale and contribute to corrosion in process piping and materials, in excessive off-gas absorbent loading, and in undesired process emissions. The ash content of the coal is important as the ash adds to the DMR and other vessel products which affect the final waste product mass and composition. The amount and composition of the ash also affects the reaction kinetics. Thus ash content and composition contributes to the mass balance. In addition, sodium, potassium, calcium, sulfur, and maybe silica and alumina in the ash may contribute to wall-scale formation. Sodium, potassium, and alumina in the ash will be overwhelmed by the sodium, potassium, and alumina from the feed but the impact from the other ash components needs to be quantified. A maximum coal particle size is specified so the feed system does not plug and a minimum particle size is specified to prevent excess elutriation from the DMR to the Process Gas Filter (PGF). A vendor specification was used to procure the calcined coal for IWTU processing. While the vendor supplied a composite analysis for the 22 tons of coal (Appendix A), this study compares independent analyses of the coal performed at the Savannah River National Laboratory (SRNL) and at the National Energy Technology Laboratory (NETL). Three supersacks a were sampled at three different heights within the sack in order to determine within bag variability and between bag variability of the coal. These analyses were also compared to the vendor’s composite analyses and to the coal specification. These analyses were also compared to historic data on Bestac coal analyses that had been performed at Hazen Research Inc. (HRI) between 2004-2011.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Fuel Cycle Research & Development: Technical Monthly – June 2012

Topics are: (1) MPACT Campaign - (a) Management and Integration • Coordination meetings between NE and NA-22, NA-24, and NA-82 were conducted the week of June 11th. Preparations are being made for the next MPACT working group meeting, scheduled for Aug 28-30 at Idaho Falls. In addition to covering accomplishments and discussing future plans, a site tour of INL facilities (MFC, EBR, ATR, INTEC) is being organized. (2) Accounting and Control Technologies - (a) Microcalorimetry • Now operating 256-pixel array at LANL. We are in the process of tuning detector parameters to improve and optimize performance. Preliminary measurements show approximate number of live pixels is similar to that observed previously at NIST. Continuing to study contribution to systematic error from uncertainties in tabulated gamma-ray energies. (b) Electrochemical Sensor • Testing of sensors fashioned from different precursor materials continued. SEM analysis of all used sensors has been or will be performed. (c) Lead Slowing Down Spectrometer • Ongoing perturbation calculations are providing information on the fundamental systematic error limits of LSDS. In order to achieve separating the contribution of Pu and 235U to the signal, there will need to be tight controls on systematic errors. Continuing to look into a He4 detector. Research into local construction of a He4 detector continued. We have started to apply the algorithm to test the LSDS using experimental data from previous RPI measurements. PNNL also developed a plan to address the lack of statistics in the MCNP modeling of the NGSI 64 assemblies. The ISU graduate student built and tested a fission chamber to gain experience with them. (d) Fast Neutron Imaging to Quantify Nuclear Materials • The imaging detector design was modified for each pixel to have an 8 x 8 pixel array. Quotations and purchasing process for components, including the new PSD scintillator are in progress. (e) Fast Neutron Multiplicity Analysis • The team submitted two papers to the upcoming INMM meeting that are related to the fast neutron multiplicity R&D effort. Progress was made on the project's main goal of designing a concept for a prototype fast-neutron multiplicity counter. We started laying out the outline for the final report. We have been working with our ORNL collaborators to develop a new digitizer system to support our experimental campaign planned for next year. (3) MPACT Analysis Tools - (a) Multi-isotope Process Monitor • Fuel characterization framework development continued during June. A report describing the methodologies is being completed. Kenneth Dayman, from University of Texas, spent a week at PNNL wrapping up his master's research and working on a journal submission covering that work. The target journal is the IEEE transactions on Nuclear Science; submission is planned for the end of July. A proposal to instrument H-Canyon is being prepared in conjunction with SRNL and the NNSA's NGSI program. The impact of gamma-ray spectrum counting statistics on the precision of relative radioisotope component intensities as reconstructed via Principal Component Regression (PCR) continued in June with Monte Carlo simulations of a two-component (i.e., two radioisotope) system. This work generalizes earlier studies in FY12 in which Poisson counting variations of only a single spectrum component were simulated. (b) Modeling and Simulation for Analysis of Safeguards Performance (Electrochemical) • Preliminary insights into safeguards challenges and the initial design for an electrochemical plant have been written up into an INMM paper and will be presented at the INMM Summer Meeting. Work is currently adding a new visualization capability for integrating materials accountancy with physical protection. (c) Material Control including Process Monitoring (Pattern Recognition, Sensors) • Fabrication of quartz chips continued at an external foundry. Awaiting delivery of the heat exchange manifold and chip holder. (d) MPACT System Integration and Technical Support • The initial report on cost-basis metrics for nuclear material security risk and proliferation risk was completed as scheduled. (4) Safeguards and Security by Design - (a) Used fuels storage security analysis, guidance and best practices • RFP was finalized and sent out. Awaiting response from World Institute for Nuclear Security. Coordinated with Scott Demuth on joint report • LANL milestone on best practices. Attended Nuclear Energy Institute National Nuclear Security Conference. Developed plan for soliciting input on prioritized issues for used fuel storage security. Worked on setting up a meeting with the Nuclear Regulatory Commission. Worked on FY2013 work package planning.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

A Comparison of GoldSim, RESRAD-Onsite, and NORMALYSA Modeling Tools at Radioactive Waste Sites - 19480

Radioactive waste disposal and associated decision making is a challenging problem around the world. A strong performance assessment model plays a crucial role in making good management and remediation decisions and in optimizing the performance of a site. The International Atomic Energy Agency (IAEA) MODARIA II Working Group 1 (WG1) is comparing the performance of various modeling platforms used at Naturally Occurring Radioactive Material (NORM) and legacy waste sites to support risk-informed decision making. Neptune and Company, Inc. (Neptune) has developed probabilistic performance assessment models using the GoldSim system modeling software at a variety of radioactive waste sites. This paper presents a comparison between GoldSim and two other tools used to evaluate radiation exposure and their associated risks: the NORM And Legacy Site Assessment (NORMALYSA) tool used to assess risk at the Zapadnoe mill tailings site, and the residual radioactivity (RESRAD-Onsite) computer program used to calculate Authorized Limits at the Los Alamos National Laboratory (LANL). The International Atomic Energy Agency (IAEA) supported development of NORMALYSA based off of Ecolego 6.0, in which the user connects several universal modules, representing various environmental transport and exposure pathways, and enters in site-specific data. Further work with NORMALYSA has continued under the MODARIA II WG 1. A radionuclide transport and dose calculation model of the Zapadnoe uranium mill tailings site at the Pridneprovsky Chemical Plant in the Ukraine has been configured by MODARIA II WG1 to test the capabilities of NORMALYSA. Under this test case, contaminant transport and effective dose calculations were performed for two exposure scenarios. The onsite worker is exposed via external ground irradiation and radon and radioactive dust inhalation. The offsite resident defines a residence established 300 years after institutional control has ended, 800 meters downstream from the site with exposure pathways including: ingestion of garden vegetables irrigated by contaminated ground water, ingestion of fish from the Konoplyanka River and agricultural activities in the contaminated garden. GoldSim modeling software is a dynamic probabilistic modeling platform that evaluates uncertainty in a robust and transparent manner. Although GoldSim provides contaminant and radionuclide transport modules to facilitate integrated modeling of radionuclide migration in the environment, these features are not embedded in an existing modeling framework, except as created by the user. Neptune developed a GoldSim model for the two exposure scenarios of the Zapadnoe test case. Neptune's Generic PA Model was used as a starting point for the Zapadnoe site. Input parameters for the GoldSim model include site-specific parameters from the MODARIA Working Group as well as parameters from the Generic PA Model and other PA models created by Neptune. For the other comparison, Version 7.0 of RESRAD-Onsite, developed by Argonne National Laboratory for the U.S. Department of Energy (DOE), was used to calculate Authorized Limits for LANL. Authorized Limits are concentrations of radionuclides in soil that support the evaluation process to clear land for release under different uses. The RESRAD-Onsite computer code was used to calculate Authorized Limits because this program was specifically designed to derive radionuclide soil guidelines corresponding to a specific dose criterion. The scope of the RESRAD dose or risk evaluation is constrained to the transport and exposure pathways that have been included in the computer code. To assist in illustrating the capability of GoldSim modeling software, a GoldSim model was created to replicate the calculation of LANL's Authorized Limits for soil. The main exposure pathways in this model are inhalation of dust and gas, plant ingestion, soil ingestion, and external ground irradiation. All of the processes and outputs of RESRAD-Onsite and NORMALYSA can be created in a GoldSim model, but the value of GoldSim lies in its flexibility for application to any of a wide variety of environmental modeling problems. GoldSim allows development of site-specific inventory, transport mechanisms and risk assessment scenarios. If all potentially complete release, transport, and exposure pathways are addressed in an existing dose and risk assessment computer code, and if the code's capabilities fulfill the project modeling objectives, then expending resources to create a GoldSim model may not be necessary. Site optimization and good decision making about site management are often best when supported with the flexibility of GoldSim as a modeling tool. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Effect of Curing Temperature and Composition on the Performance Properties of Saltstone - 12473

When freshly mixed Saltstone is placed into a vault at the Savannah River Site, the heat of hydration produced during curing causes the temperature of the grout to increase. It is not uncommon for the temperature of the grout to increase by 30 to 50 deg. C above the starting temperature depending on the vault size and location, environmental conditions and pour schedule. For example, temperatures measured by thermocouples in one cell have exceeded 70 deg. C. The elevated temperatures, once reached, can extend for weeks or even months. Recent studies at Savannah River National Laboratory (SRNL) have shown that curing simulated Saltstone mixes at elevated temperatures can lead to reduced compressive strength and dynamic Young's modulus as well as increased total porosity when compared to the same grout mixes cured at 20 deg. C. Samples cured at 60 deg. C can have hydraulic conductivities approximately 600 times greater than samples cured at 20 deg. C. Previous studies have shown that the 60 deg. C cured mix had a dynamic Young's modulus that was half that of the mix cured at 20 deg. C. However, high temperature curing may not always have negative effects on the performance properties of the grout. These results indicate that higher curing temperatures can significantly alter the performance properties that are inputs for the Saltstone Performance Assessment. The Saltstone formulation (mix design) must produce a grout waste form that meets both placement and performance properties. A statistically designed set of mixes was developed to determine key process and compositional factors that affect the performance properties of Saltstone grout. A total of 27 mixes were batched and tested. There are eight baseline mixes that contain high and low values of aluminate concentration, varying w/p ratio, and varying fly ash content in the premix. Each of the eight mixes was cured at 22, 40 and 60 deg. C. The three additional reference mixes batched at the beginning, middle and end of testing showed good reproducibility throughout the study. The results of varying the operational and compositional factors on the performance properties of Saltstone grout are: - The Young's modulus is inversely affected by the curing temperature of the grout. - The aluminate content of the salt solution increases the Young's modulus of the Saltstone for samples cured at 20 and 40 deg. C. - All grouts cured at 60 deg. C have low Young's moduli and the composition of the grout mix did not have any positive effects on the performance properties after curing at this temperature. - The fly ash content in the premix had not discernible effect on the Young's modulus. - The water to premix ratio does not affect the Young's modulus. - Grouts made with the high aluminate salt solution have lower hydraulic conductivities than those made with the low aluminate simulant. - Temperature has an inverse effect on the hydraulic conductivity. - In general, increasing the water to premix ratio and the fly ash content will increase the hydraulic conductivity. - The porosity and cured density of the Saltstone grout are primarily a factor of the water to premix ratio of the grout formulation. The correlation between hydraulic conductivity and Young's modulus investigated in previous studies was evaluated further in this report. The current data as well as data from previous studies was fitted by a second degree polynomial function with a 77.1 % R-squared value. This model can be used to estimate the hydraulic conductivity of a sample based its Young's modulus for a limited range (E values up to 7 GPa). More data points should be included to further define the relationship between these performance properties are high Young's moduli and low hydraulic conductivities. The Young's modulus should still be measured on grouts formulated in future studies to be used as screening method for samples to be sent for hydraulic conductivity measurements. Saltstone grout has a complicated microstructure that is affected by the composition of the salt solution, the dry feed mixture composition, and the conditions under which it cures. The performance properties investigated are interrelated, which can make it difficult to determine individual relationships between various factors. Porosity is a large factor in determining both the Young's modulus and the hydraulic conductivity of the samples. Although the cured density is a straightforward measurement, it is not a significant performance property that needs further investigation. The porosity measurement provides similar and more meaningful data in relation to other performance properties. Based on the results of this study, the aluminate content of the salt solution does have an effect on the Young's modulus and the hydraulic conductivity and its effects should continue to be investigated. However, a new projection of aluminate contents should be used since projections change over time. The variability of fly ash in the premix did not prove to be a contributing factor that effects the performance properties of Saltstone and does not need to be included in future studies unless significant deviations from the baseline mix are proposed. The water to premix ratio has a significant effect on the performance properties of interest and the effects of varying this factor need further investigation. It is recommended that smaller ranges of w/p are investigated in order to provide data that is more relevant to the Saltstone being placed in the vaults. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Modeling and Simulation of Tank Pressure Control using Zero-Boil Off Active Thermal Control for LOXSAT Technology Demonstration Mission

To-date, research and modeling of cryogenic fluid management technologies (CFM) for spaceflight has been limited to ground tests, short-duration zero-g simulations (e.g. drop towers), and small-scale experiments on-orbit. There has not been a large-scale flight demonstration of a flight-like system. As future NASA missions to take humans further from Earth will require large, in-space cryogenic propulsion vehicles, it is imperative to begin collecting flight data for these systems to accurately model and design future vehicles. To meet this goal, NASA awarded tipping point technology demonstration awards to Eta Space, Lockheed Martin, Space Exploration Technologies (SpaceX), and United Launch Alliance (ULA) to demonstrate on-orbit storage and transfer of cryogenic propellant. For its award, Eta Space is developing LOXSAT-1. It is a small satellite that will be launched on a Rocket Lab Electron rocket. The spacecraft consists of a Rocket Lab Photon spacecraft bus with a primary payload of a spherical liquid oxygen (LOX) storage tank with thermodynamic control systems. The primary objective of the mission is to demonstrate zero-boil-off storage of liquid oxygen. To accomplish this objective, the payload is equipped with an active thermal control system fluid loop that consists of propellant management device (PMD), positive-displacement pump, heat exchanger connected to a cryocooler, and a spray bar mixing injector. When the fluid loop is operating, fluid is drawn from the tank by the PMD and pumped through the heat exchanger, lowering the fluid temperature below the fluid temperature in the tank. This subcooled liquid is then injected back into the tank through the spray bar. The subcooled injected liquid has two effects. If it is sprayed into the ullage space, the injected liquid will form into jets or droplets and exchange heat with the ullage gas. This will cool and condense the gas, reducing the pressure in the tank. Additionally, the liquid that is not sprayed through the ullage, as well as any remaining liquid spray from the ullage, will rejoin the liquid mass of the tank, lowering the bulk temperature of the liquid. These combines effects provide for zero-boil off pressure control by lowering the tank pressure and the liquid saturation pressure simultaneously, ensuring the liquid stays subcooled. To model these complex mechanics and predict the performance of the active thermal control system, NASA is providing Eta Space with 3 parallel models of the tank. The approach of providing 3 different models allows for cross-checking and comparisons between the three to better understand how different modeling assumptions and selection semi-empirical factors affects the modeling result. Additionally, developing 3 models provides three different schemes for numerical simulation, providing confidence that results depict real physical phenomenon and not numerical quirks of the program. Within the tank thermodynamics, there are two primary areas of heat transfer we concern ourselves with: the heat transfer between the ullage space and the droplet spray, and between the ullage space and bulk liquid. For the droplet heat transfer, there are multiple sets of assumptions that can be made and correlations that can be used. Currently, two working models - the TankSIM model and Easy5 model – provide for an overview of the different approaches available. The TankSIM model and Easy5 model use two different models for droplet heating and evaporation that illustrate how the models use different types of mechanisms to arrive at the same answer. For the TankSIM model, droplets are treated as spheres of constant radius. Heat is transferred from the ullage to the droplet and warms the droplet until it reaches saturation, then the droplet begins evaporating and reducing its radius and mass. To calculate the heat transfer coefficient between the droplet and ullage, the Ranz-Marshall correlation is used. To determine the number of droplets in the ullage, a resident mass approach is used. This approach averages the number of droplets such that residuals at the start-up and shut-off of the spray bar cancel out. This same approach is used in the Easy5 model. The GFSSP model implements a linked list to track individual droplet “nodes” within the model. For the Easy5 model, the droplet is assumed to have an interface at a temperature equal to the saturation temperature corresponding to the pressure of the gas phase. The heat transfer from the gas to the interface and the interface to the droplet bulk is then calculated, and the net mass transfer between the droplet and interface is determined by performing an energy balance across the interface. For the gas side of the interface, the Ranz-Marshall correlation is used. For the liquid side of the interface, a variety of correlations were tried, including Kronig and Brink (1950) and effective conductivity models. As a result of these assumptions, the Easy5 model currently predicts faster depressurization, as at saturated vapor conditions, the heat transfer coeffect on the liquid side for the Easy5 model is greater than the heat transfer coefficient predicted by Ranz-Marshall used in the TankSIM code. This greater heat flux translates into faster condensation of the saturated ullage gas. At the bulk liquid to ullage interface, the models are in much closer agreement. Both models model the ullage as a sphere centered within the bulk liquid in the tank, and both use the energy-jumping boundary condition to model heat and mass transfer across the interface. There are slight differences in how the interface temperature is calculated, however. The Easy5 model assumes the temperature of the interface is equal to the saturation temperature associated with the pressure of the gas phase. The TankSIM model calculates this temperature with Alabovskii’s equation, which provides a correction factor for interface temperatures. Analysis tasks are focused on determining rates of depressurization within the tank during active cooling operation. To maintain net positive suction head at the pump inlet, the tank pressure cannot fall faster than the saturation pressure associated with the temperature of the bulk liquid. Additionally, there is interest in analyzing the performance of the loop at different pump speeds and cryocooler input powers. Adjusting the flowrate affects both the performance of the heat exchanger between the cryocooler and pumped liquid, and the heat transfer between the droplet spray and the ullage. Ideally, a pump speed and cryocooler power can be selected that will allow the tank to operate in zero-boil-off mode with a very narrow range of storage pressure.

Cameron J. Hines↗

Modeling and Simulation of Tank Pressure Control using Zero-Boil Off Active Thermal Control for LOXSAT Technology Demonstration Mission

To-date, research and modeling of cryogenic fluid management technologies (CFM) for spaceflight has been limited to ground tests, short-duration zero-g simulations (e.g. drop towers), and small-scale experiments on-orbit. There has not been a large-scale flight demonstration of a flight-like system. As future NASA missions to take humans further from Earth will require large, in-space cryogenic propulsion vehicles, it is imperative to begin collecting flight data for these systems to accurately model and design future vehicles. To meet this goal, NASA awarded tipping point technology demonstration awards to Eta Space, Lockheed Martin, Space Exploration Technologies (SpaceX), and United Launch Alliance (ULA) to demonstrate on-orbit storage and transfer of cryogenic propellant. For its award, Eta Space is developing LOXSAT-1. It is a small satellite that will be launched on a Rocket Lab Electron rocket. The spacecraft consists of a Rocket Lab Photon spacecraft bus with a primary payload of a spherical liquid oxygen (LOX) storage tank with thermodynamic control systems. The primary objective of the mission is to demonstrate zero-boil-off storage of liquid oxygen. To accomplish this objective, the payload is equipped with an active thermal control system fluid loop that consists of propellant management device (PMD), positive-displacement pump, heat exchanger connected to a cryocooler, and a spray bar mixing injector. When the fluid loop is operating, fluid is drawn from the tank by the PMD and pumped through the heat exchanger, lowering the fluid temperature below the fluid temperature in the tank. This subcooled liquid is then injected back into the tank through the spray bar. The subcooled injected liquid has two effects. If it is sprayed into the ullage space, the injected liquid will form into jets or droplets and exchange heat with the ullage gas. This will cool and condense the gas, reducing the pressure in the tank. Additionally, the liquid that is not sprayed through the ullage, as well as any remaining liquid spray from the ullage, will rejoin the liquid mass of the tank, lowering the bulk temperature of the liquid. These combines effects provide for zero-boil off pressure control by lowering the tank pressure and the liquid saturation pressure simultaneously, ensuring the liquid stays subcooled. To model these complex mechanics and predict the performance of the active thermal control system, NASA is providing Eta Space with 3 parallel models of the tank. The approach of providing 3 different models allows for cross-checking and comparisons between the three to better understand how different modeling assumptions and selection semi-empirical factors affects the modeling result. Additionally, developing 3 models provides three different schemes for numerical simulation, providing confidence that results depict real physical phenomenon and not numerical quirks of the program. Within the tank thermodynamics, there are two primary areas of heat transfer we concern ourselves with: the heat transfer between the ullage space and the droplet spray, and between the ullage space and bulk liquid. For the droplet heat transfer, there are multiple sets of assumptions that can be made and correlations that can be used. Currently, two working models - the TankSIM model and Easy5 model – provide for an overview of the different approaches available. The TankSIM model and Easy5 model use two different models for droplet heating and evaporation that illustrate how the models use different types of mechanisms to arrive at the same answer. For the TankSIM model, droplets are treated as spheres of constant radius. Heat is transferred from the ullage to the droplet and warms the droplet until it reaches saturation, then the droplet begins evaporating and reducing its radius and mass. To calculate the heat transfer coefficient between the droplet and ullage, the Ranz-Marshall correlation is used. To determine the number of droplets in the ullage, a resident mass approach is used. This approach averages the number of droplets such that residuals at the start-up and shut-off of the spray bar cancel out. This same approach is used in the Easy5 model. The GFSSP model implements a linked list to track individual droplet “nodes” within the model. For the Easy5 model, the droplet is assumed to have an interface at a temperature equal to the saturation temperature corresponding to the pressure of the gas phase. The heat transfer from the gas to the interface and the interface to the droplet bulk is then calculated, and the net mass transfer between the droplet and interface is determined by performing an energy balance across the interface. For the gas side of the interface, the Ranz-Marshall correlation is used. For the liquid side of the interface, a variety of correlations were tried, including Kronig and Brink (1950) and effective conductivity models. As a result of these assumptions, the Easy5 model currently predicts faster depressurization, as at saturated vapor conditions, the heat transfer coeffect on the liquid side for the Easy5 model is greater than the heat transfer coefficient predicted by Ranz-Marshall used in the TankSIM code. This greater heat flux translates into faster condensation of the saturated ullage gas. At the bulk liquid to ullage interface, the models are in much closer agreement. Both models model the ullage as a sphere centered within the bulk liquid in the tank, and both use the energy-jumping boundary condition to model heat and mass transfer across the interface. There are slight differences in how the interface temperature is calculated, however. The Easy5 model assumes the temperature of the interface is equal to the saturation temperature associated with the pressure of the gas phase. The TankSIM model calculates this temperature with Alabovskii’s equation, which provides a correction factor for interface temperatures. Analysis tasks are focused on determining rates of depressurization within the tank during active cooling operation. To maintain net positive suction head at the pump inlet, the tank pressure cannot fall faster than the saturation pressure associated with the temperature of the bulk liquid. Additionally, there is interest in analyzing the performance of the loop at different pump speeds and cryocooler input powers. Adjusting the flowrate affects both the performance of the heat exchanger between the cryocooler and pumped liquid, and the heat transfer between the droplet spray and the ullage. Ideally, a pump speed and cryocooler power can be selected that will allow the tank to operate in zero-boil-off mode with a very narrow range of storage pressure.

zero boil-off↗

Modeling and Simulation of Tank Pressure Control using Zero-Boil Off Active Thermal Control for LOXSAT Technology Demonstration Mission

To-date, research and modeling of cryogenic fluid management technologies (CFM) for spaceflight has been limited to ground tests, short-duration zero-g simulations (e.g. drop towers), and small-scale experiments on-orbit. There has not been a large-scale flight demonstration of a flight-like system. As future NASA missions to take humans further from Earth will require large, in-space cryogenic propulsion vehicles, it is imperative to begin collecting flight data for these systems to accurately model and design future vehicles. To meet this goal, NASA awarded tipping point technology demonstration awards to Eta Space, Lockheed Martin, Space Exploration Technologies (SpaceX), and United Launch Alliance (ULA) to demonstrate on-orbit storage and transfer of cryogenic propellant. For its award, Eta Space is developing LOXSAT-1. It is a small satellite that will be launched on a Rocket Lab Electron rocket. The spacecraft consists of a Rocket Lab Photon spacecraft bus with a primary payload of a spherical liquid oxygen (LOX) storage tank with thermodynamic control systems. The primary objective of the mission is to demonstrate zero-boil-off storage of liquid oxygen. To accomplish this objective, the payload is equipped with an active thermal control system fluid loop that consists of propellant management device (PMD), positive-displacement pump, heat exchanger connected to a cryocooler, and a spray bar mixing injector. When the fluid loop is operating, fluid is drawn from the tank by the PMD and pumped through the heat exchanger, lowering the fluid temperature below the fluid temperature in the tank. This subcooled liquid is then injected back into the tank through the spray bar. The subcooled injected liquid has two effects. If it is sprayed into the ullage space, the injected liquid will form into jets or droplets and exchange heat with the ullage gas. This will cool and condense the gas, reducing the pressure in the tank. Additionally, the liquid that is not sprayed through the ullage, as well as any remaining liquid spray from the ullage, will rejoin the liquid mass of the tank, lowering the bulk temperature of the liquid. These combines effects provide for zero-boil off pressure control by lowering the tank pressure and the liquid saturation pressure simultaneously, ensuring the liquid stays subcooled. To model these complex mechanics and predict the performance of the active thermal control system, NASA is providing Eta Space with 3 parallel models of the tank. The approach of providing 3 different models allows for cross-checking and comparisons between the three to better understand how different modeling assumptions and selection semi-empirical factors affects the modeling result. Additionally, developing 3 models provides three different schemes for numerical simulation, providing confidence that results depict real physical phenomenon and not numerical quirks of the program. Within the tank thermodynamics, there are two primary areas of heat transfer we concern ourselves with: the heat transfer between the ullage space and the droplet spray, and between the ullage space and bulk liquid. For the droplet heat transfer, there are multiple sets of assumptions that can be made and correlations that can be used. Currently, two working models - the TankSIM model and Easy5 model – provide for an overview of the different approaches available. The TankSIM model and Easy5 model use two different models for droplet heating and evaporation that illustrate how the models use different types of mechanisms to arrive at the same answer. For the TankSIM model, droplets are treated as spheres of constant radius. Heat is transferred from the ullage to the droplet and warms the droplet until it reaches saturation, then the droplet begins evaporating and reducing its radius and mass. To calculate the heat transfer coefficient between the droplet and ullage, the Ranz-Marshall correlation is used. To determine the number of droplets in the ullage, a resident mass approach is used. This approach averages the number of droplets such that residuals at the start-up and shut-off of the spray bar cancel out. This same approach is used in the Easy5 model. The GFSSP model implements a linked list to track individual droplet “nodes” within the model. For the Easy5 model, the droplet is assumed to have an interface at a temperature equal to the saturation temperature corresponding to the pressure of the gas phase. The heat transfer from the gas to the interface and the interface to the droplet bulk is then calculated, and the net mass transfer between the droplet and interface is determined by performing an energy balance across the interface. For the gas side of the interface, the Ranz-Marshall correlation is used. For the liquid side of the interface, a variety of correlations were tried, including Kronig and Brink (1950) and effective conductivity models. As a result of these assumptions, the Easy5 model currently predicts faster depressurization, as at saturated vapor conditions, the heat transfer coeffect on the liquid side for the Easy5 model is greater than the heat transfer coefficient predicted by Ranz-Marshall used in the TankSIM code. This greater heat flux translates into faster condensation of the saturated ullage gas. At the bulk liquid to ullage interface, the models are in much closer agreement. Both models model the ullage as a sphere centered within the bulk liquid in the tank, and both use the energy-jumping boundary condition to model heat and mass transfer across the interface. There are slight differences in how the interface temperature is calculated, however. The Easy5 model assumes the temperature of the interface is equal to the saturation temperature associated with the pressure of the gas phase. The TankSIM model calculates this temperature with Alabovskii’s equation, which provides a correction factor for interface temperatures. Analysis tasks are focused on determining rates of depressurization within the tank during active cooling operation. To maintain net positive suction head at the pump inlet, the tank pressure cannot fall faster than the saturation pressure associated with the temperature of the bulk liquid. Additionally, there is interest in analyzing the performance of the loop at different pump speeds and cryocooler input powers. Adjusting the flowrate affects both the performance of the heat exchanger between the cryocooler and pumped liquid, and the heat transfer between the droplet spray and the ullage. Ideally, a pump speed and cryocooler power can be selected that will allow the tank to operate in zero-boil-off mode with a very narrow range of storage pressure.

zero boil-off↗