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At least 91 records · Page 5

AirflowNetwork

AirflowNetwork is a C++ implementation of the pressure network approach to bulk air movement and contaminant transport, primarily in the context of buildings. It is a descendant of NIST AIRNET (the precursor to NIST's CONTAM) and COMIS. This modeling technique divides the building's total volume up into a set of well-mixed zones that communicate via airflows through openings that are part of the building. Parts of this code have been extracted from EnergyPlus (U.S. DOE's whole building energy simulation program) and other parts are new development.

DeGraw, Jason [Oak Ridge National Lab. (ORNL), Oak↗

ParFlow Sand Tank: A tool for groundwater exploration

The ParFlow Sand Tank model is an open source application designed to allow users to interactively simulate and visualize groundwater movement through the subsurface. The app is designed for both research and education; teaching hydrogeology concepts and making it easy explore and run sophisticated groundwater simulations. Our goal is to support increased accessibility and usability of research grade hydrology tools for research and teaching. The Sand Tank application simulates groundwater and surface water fluxes as well as contaminant transport in real time using the integrated physical hydrology model ParFlow (Kollet & Maxwell, 2006; Maxwell & Miller, 2005; Osei-Kuffuor et al., 2014) and the particle tracking code EcoSlim (Maxwell et al., 2019). ParFlow is a numerical hydrology model that simulates spatially distributed groundwater and surface water flow. It is a well established research tool with more than 90 publications documenting its development use to advance our understanding of groundwater dynamics and groundwater surface water interactions from the hillslope to the continental scale e.g. (Condon et al., 2020; Condon & Maxwell, 2019; Maxwell & Condon, 2016). It is designed for efficient parallel computation and has been run on many platforms spanning from laptops to supercomputers. However, one of the challenges of ParFlow is that it requires significant training and hydrologic expertise to develop simulations. The Sand Tank application makes this model accessible to anyone for education and exploration. Our application uses ParFlow for its simulation backend and ParaView for the data loading and processing. The communication infrastructure relies on the ParaViewWeb framework. We use model templates deployed in Docker images to setup the Sand Tank framework. Users can build the application locally or interact with it through our web deployment. When interacting with a template users can interactively change model parameters like subsurface processes or pump/inject water into the subsurface and watch the system respond to their changes in real time as the simulation runs. Additionally, our template setup will allow more advanced users to build custom templates of increasing complexity for both research and educational purposes.

54 ENVIRONMENTAL SCIENCES↗

Non-Destructive Imaging of a Liquid Moving Through Porous Media Using a Computer Tomography Scanner

The most common approach used by modelers to describe movement of liquids through a porous solid, such as cement, sediment, or glass, is to assume a uniform flow rate, such as a Darcy Flux or a diffusion constant. However, this convenient simplification is problematic because in many cases it ignors the presence of fractures and macropores, which commonly dominate water flow and contaminant transport. For this reason, it is common that such modeling results do not reflect the multi-modal flow detected in laboratory and field studies. The objective of this seedling study was to develop a new capability for SRNL to track liquid moving through micro- (matrix-) and macro-flow using an X-ray Computed Topography (CT) Scanner. 4-dimensional anamated renditions were created that permited quantifying traditional matrix flow and macropore flow. These animations were modelled using a public domain software, HYDRUS 1-D, describing one dimension, dual-porosity and dual-permeability processes. This new capability provides a proof of concept for reducing model uncertainty applicable to waste disposal risk calculations, environmental remediation, and waste form development when describing the movement of liquids as they pass through glass, cement, fractured rock, or soil.

47 OTHER INSTRUMENTATION↗

Amanzi–ATS: Modeling Environmental Systems across Scales [Brief]

Department of Energy national labs (Los Alamos, Oak Ridge, Lawrence Berkeley, and Pacific Northwest) designed Amanzi-ATS to model complex environmental systems across multiple scales. The open-source software includes the most complete suite of surface/subsurface processes, allowing users to select physical processes and their coupling interactions without rewriting software. Amanzi–ATS has been used to analyze pristine local watersheds, wildfire impact on watersheds, subsurface contaminant transport at legacy waste sites, the effect of a warming climate on the Arctic tundra, and groundwater in fractured porous media. Department of Energy national labs, U.S. Geological Survey, academia, and industry have applied the software.

54 ENVIRONMENTAL SCIENCES↗

Component-In-Grout Model Implementation for the E-Area Low-Level Waste Facility's Performance Assessment

The component-in-grout (CIG) disposal units are below grade earthen trenches that contain grout encapsulated waste components. Components disposed of within the CIG segments consist of large radioactively contaminated equipment and smaller waste forms (e.g., B-25 boxes and SeaLand containers) to fill the space around and above the large equipment. In the 2022 revision of the E-Area Low-Level Waste Facility’s (ELLWF) performance assessment, groundwater radionuclide contaminant transport through the vadose zone will be modeled using the PORFLOW software package for nine existing CIG segments located within the Slit Trench (ST) 23 footprint - no additional CIG segments are planned for at this time. The nine CIG segments have been placed within two of the nominally 20-foot-wide by 656-foot-long ST segments and are surrounded by no less than 1 foot of grout on all sides and up to 4 feet of backfill material. The two most recently placed CIG segments have an additional reinforced concrete mat to improve structural stability.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DECOVALEX-2019 (Task B Final Report)

The DECOVALEX Project is an on-going international research collaboration, established in 1992, to advance the understanding and modeling of coupled Thermal (T), Hydrological (H), Mechanical (M) and Chemical (C) processes in geological in geological systems. DECOVALEX was initially motivated by the recognition that prediction of these coupled effects is an essential part of the performance and safety assessment of geologic disposal systems for radioactive waste and spent nuclear fuel. This document is the final report of Task B which was proposed and coordinated by the Swiss Federal Nuclear Safety Inspectorate (ENSI) and Lawrence Berkeley National Laboratory (LBNL), presenting the technical definitions of the problems studied, approaches applied, achievements made and outstanding issues for future research. Task B focused mainly on modelling of fault activation experiments (FS experiment) recently performed at the Mont Terri underground research laboratory, Switzerland. The FS experiment explores the coupling between fault reactivation in a clay host rock and the potential-enhanced fluid displacement through a previously low-permeability formation. Based on this experiment, the DECOVALEX-2019 Task B addresses how the change in permeability induced by the fault activation and the resulting fluid flow within the fault can be simulated including the dependence on its mechanical behavior. This will support the understanding of the processes during fault activation itself and it can help to determine consequences for contaminant transport due to potentially created permeable flow paths in otherwise low permeability argillaceous rocks.

58 GEOSCIENCES↗

Advanced Inversion Algorithms for Scientific Data Analysis [Slides]

Accurate subsurface characterization is crucial for all subsurface energy exploration. Accurate characterization of uncertain subsurface properties is also critical for monitoring storage of CO 2 , estimating pathways of subsurface contaminant transport, and monitoring potential nuclear explosions for treaty verification. This research will advance our world-leading subsurface sensing capabilities that are crucial for LANL missions in energy security (geothermal energy, oil/gas resource exploration, geologic carbon storage) and nuclear security (facility monitoring, detonation detection).

47 OTHER INSTRUMENTATION↗

FY2022 Progress on Imbibition Testing in Containment Science

Estimation of two-phase fluid flow properties is important to understand and predict water and gas movement through the vadose zone for agricultural, hydrogeological, and engineering applications, such as for vapor-phase contaminant transport and/or containment of noble gases in the subsurface. In this second progress report of FY22, we present two ongoing activities related to imbibition testing on volcanic rock samples. We present the development of a new analytical solution predicting the temperature response observed during imbibition into dry samples, as discussed in our previous first progress report for FY22. We also illustrate the use of a multi-modal capillary pressure distribution to simulate both early- and late-time imbibition data collected on tuff core that can exhibit multiple pore types. These FY22 imbibition tests were conducted for an extended period (i.e., far beyond the time required for the wetting front to reach the top of the sample), which is necessary for parameter estimation and characterization of two different pore types within the samples.

42 ENGINEERING↗

Performance Assessment for the E-Area Low-Level Radioactive Waste Disposal Facility at the Savannah River Site: Chapter 5

This chapter presents selected GW flow and radionuclide contaminant transport results from PORFLOW for the VZ and aquifer zone for each type of DU (STs, ETs, LAWV, ILV, and NRCDAs). Results for the nominal PA compliance case and various sensitivity cases are given. Results for the VZ include water saturation spatial profiles and radionuclide flux-to-the-water- table time profiles. Aquifer zone results include maximum concentration spatial contours; radionuclide concentration time profiles at the 100-meter POA; and peak concentrations at the 100-meter POA and time of occurrence for each modeled radionuclide.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Quantifying model prediction sensitivity to model-form uncertainty

Computational and mathematical models are essential to understanding complex systems and phenomena. However, when developing such models, limited knowledge and/or resources necessitates the use of simplifying assumptions. It is therefore crucial to quantify the impact of such simplifying assumptions on the reliability and accuracy of resulting model predictions. This work develops a first-of-its-kind approach to quantify the impact of physics modeling assumptions on predictions. Here, we leverage the emerging field of model-form uncertainty (MFU) representations, which are parameterized modifications to modeling assumptions, in combination with grouped Sobol’ indices to quantitatively measure an assumption’s importance. Specifically, we compute the grouped Sobol’ index for the MFU representation’s parameters as a single importance measure of the assumption for which the MFU representation characterizes uncertainty. To ensure this approach is robust to the subjective choice of how to parameterize a MFU representation, we establish bounds for the difference between sensitivity results for two different MFU representations based on differences in model prediction statistics. The capabilities associated with this approach are demonstrated on three exemplar problems: an upscaled subsurface contaminant transport problem, ablation modeling for hypersonic flight, and nuclear waste repository modeling. We found that our grouped approach is able to assess the impact of modeling assumptions on predictions and offers computational advantages over classical Sobol’ index computation while providing more interpretable results.

97 MATHEMATICS AND COMPUTING↗

Slug Test Characterization Results for the Upper Three Runs Aquifer at the Chemicals, Metals, and Pesticides Pits Operable Unit

Slug tests were performed on 21 wells screened within the Upper Three Runs aquifer (UTRA) at the Chemical, Metals, and Pesticide (CMP) Pits Operable Unit (OU) to determine unit-specific hydraulic properties. The UTRA is the water table aquifer at CMP Pits and is comprised of three discrete zones that are separated by two semi-continuous confining zones. These zones include the transmissive zone (TZ, unconfined), the middle aquifer zone (MAZ, semi-confined), and the lower aquifer zone (LAZ, semi-confined). The LAZ, the most substantial portion of the UTRA in the area, extends vertically to the green clay confining zone (GCCZ). A subset of wells from each zone was selected for slug testing. The objective of the project was to determine hydraulic properties of the three zones of the UTRA for use in future updates to the CMP pits groundwater flow and contaminant transport modeling.

54 ENVIRONMENTAL SCIENCES↗

A Preliminary Radiological Risk Assessment Model for Disposition of Remote-Handled Transuranic Wastes at Los Alamos National Laboratory Area G - 20116

The U.S. Department of Energy (DOE) operates a low-level radioactive waste (LLW) disposal site at Material Disposal Area G, in Los Alamos, New Mexico, USA. Area G has been the primary LLW disposal site for Los Alamos National Laboratory (LANL) since the 1960's. In addition to LLW, Area G is host to a variety of other wastes, the disposition of which must be determined before closure of the site. A probabilistic Radiological Risk Assessment (RRA) for Area G is used in order to support decision making regarding some wastes that are not addressed in the extant Area G Performance Assessment (PA) and Composite Analysis (CA). Between 1979 and 1987, 33 special shafts were augered into the Bandelier Tuff at Area G. This volcanic tuff is present across Pajarito Plateau on the eastern slopes of the Jemez Mountains, and varies widely in its consistency, from weakly indurated non-welded layers to welded layers that uphold the mesa cliffs of the Plateau. These mesas are home to LANL, Area G, and the townsites of Los Alamos and White Rock, with residences about 1400 m from Area G. The 33 Shafts were lined with steel casing, and contain remote-handled (RH) transuranic wastes (TRU) resulting from experiments and analysis performed in special glove boxes at the Chemistry and Metallurgy Research (CMR) facility at LANL. Some of these wastes originated as used nuclear fuel. The purpose of the Area G RRA is to evaluate the potential future risk to humans and the environment from the RH TRU in the 33 Shafts in the context of the risk associated with the surrounding wastes at Area G. The analysis is responsive to expectations outlined in DOE Order 458.1, Radiation Protection of the Public and the Environment, and is informed by the Manual and Guidance accompanying DOE O 435.1, Radioactive Waste Management. Because the waste meets the definition of TRU, the regulatory context necessarily takes into consideration the regulation governing the disposal of TRU from the U.S. Environmental Protection Agency (EPA): 40 CFR 191, Environmental Radiation Protection Standards for Management and Disposal of Spent Nuclear Fuel, High-Level and Transuranic Radioactive Wastes. Given the broader regulatory context for the RRA, the analysis is subject to different assumptions from those made in the existing DOE O 435.1 PA and CA, such as allowing for future occupation of the site. The analysis begins with a comprehensive evaluation of features, events, processes, and exposure scenarios (FEPS) for Area G and the wastes it contains. These FEPSs are screened to eliminate from further consideration those of extremely low probability and/or consequence, and a conceptual site model (CSM) is subsequently developed. The scope and structure of the Area G RRA Model is informed by this CSM, and the Area G RRA Model is developed using the GoldSim systems analysis modeling platform. This paper presents the initial version of a defensible, transparent, and reasonably realistic model, which is based on the state of knowledge of the wastes, the site, and the FEPSs that govern contaminant transport from wastes into the environment and subsequent exposures to humans and other biota. Probabilistic model input distributions represent uncertainties inherent in the real and modeled systems. The results of the Area G RRA Model inform decisions regarding the disposition of the RH TRU in the 33 Shafts. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Ultra-High-Performance Grout for Encapsulation of Solid Secondary Waste

Ultra-high-performance grout (UHPG); Low H2O/CM; Small aggregate; May include fibers; Admix UHPG has excellent contaminant transport properties: Strong moisture retention; Low porosity; Low permeability; Diffusivity; High resistance to chloride penetration (− < 50 coulombs; ASTM C 1202)

Nichols, Ralph L.↗

Applicability for MELCOR Accident Code System (MACCS) to Model the Atmospheric Transport of Biological Contaminants

Characterization of airborne transmission behavior for biological contaminants is a critical aspect in developing public health guidelines in the event of an outbreak. Guidelines such as safe separation distances and physical protections (mask and face-shields) are heavily influenced by the particular biological airborne transmission risk, which depends on a multitude of factors and is not easily or readily determined, therefore potentially lagging behind the time sensitive need to inform effective public health guidelines. Herein is proposed a means to leverage the substantial investment over the last three decades of the Nuclear Regulatory Commission in the MACCS code suite developed at Sandia National Laboratories. This work includes augmenting the MACCS code to represent biological rather than radioactive contaminants in the atmosphere, therefore characterizing the airborne transmission risk for such contaminants and helping to inform critical and time sensitive public health guidelines.

54 ENVIRONMENTAL SCIENCES↗

The Impact of Ethylenediaminetetraacetic Acid (EDTA) on the Sorption of Nd(III), Th{sup (IV)}, and U(VI) onto Dolomite in WIPP-Relevant Brines, GWB and ERDA-6 - 20356

Storage of legacy, transuranic waste at the Waste Isolation Pilot Plant (WIPP) requires accurate risk models for performance assessments. These models must predict the long-term fate and transport of contaminants in the WIPP and surrounding environment. Laboratory support is necessary for the development of an accurate model through better understanding of contaminant behavior in the WIPP. The WIPP is a deep geologic repository that is characterized by high ionic strength due to evaporite deposits in the Salado formation (porewaters up to 7.4 M). High concentrations of sodium chloride (NaCl), calcium chloride (CaCl{sub 2}), and magnesium chloride (MgCl{sub 2}) are particularly of concern due to their potential impact on solubility and ultimately transport of contaminants of concern. Additionally, ligands capable of forming strong complexes with metals are found in significant concentrations in the WIPP environment due to their disposal from waste processing and formation during degradation of repository components (e.g. cellulose degradation by calcium hydroxide in cement). Consequently, there is a need to investigate the fate and transport of contaminants in the WIPP environment with a focus on the effects of high ionic strength and strongly coordinating ligands. Contaminants of high concern include the actinides (U(VI), Pu(IV), and Am(III)). Laboratory support of the WIPP modeling efforts was provided by this research. A series of batch experiments were utilized to study the impact of ionic strength, contaminant concentration, and the presence of ethylenediaminetetraacetic acid (EDTA) on the sorption of Nd(III), Th(IV), and U(VI) onto dolomite, a carbonate mineral found within the Culebra formation. The Culebra formation is the most transmissive layer above the WIPP, making transport of contaminants the most likely route in previous risk assessments. Two brines specifically designed to imitate conditions within the WIPP environment were used in these experiments. The U.S. Energy Research and Development Administration Well 6 (ERDA-6, 95%) brine simulates a low Mg environment, while the generic weep brine (GWB, 95%) simulates the WIPP environment with a high Mg concentration. Mg is added to the repository in the form of MgO as an engineered barrier and is naturally present in some formations. It is expected to scavenge carbonate from solutions decreasing formation of the highly soluble and competitive uranium-carbonate complexes. EDTA is used during manipulations of nuclear materials due to its ability to form strong, stable complexes with the actinides and may be found in high concentrations (up to 0.08 mM) within the WIPP as waste canisters degrade. Further, it may provide additional avenues for unwanted transport of contaminants. Nd(III) and Th(IV) were used as stable analogues of Am(III) and Pu(IV), respectively, to represent the most common oxidation states of actinides in the WIPP environment in addition to U(VI). The potential for colloid formation was also investigated with low and high concentrations of contaminants (10 and 1000 μg/L) using three size-dependent particle separation steps. The results of this research provide a better understanding of potential behavior of actinides in the presence of EDTA and within WIPP-relevant brines. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Influence of Nanoconfinement and Elevated Temperatures on Geocolloid-Facilitated Transport of Energy related Contaminants

Fossil fuels obtained using hydraulic fracturing and nuclear energy are deemed crucial for meeting the current and future energy demands of the United States. The utilization of these resources, especially fossil fuels from hydraulic fracturing, has increased rapidly within the last decade. However, with the increasing levels of hydraulic fracturing activities, the occurrence and fate of chemicals used in these processes in the geosystem, as well as the potential consequences of their interactions with environment and geosystems (e.g. mineral-based geocolloids and geosurfaces), have been increasingly recognized as issues warranting consideration owing to the toxic nature of these chemicals. Scientific results originated from this project has brought better understandings on how such contaminants can preferentially or adversely interact with geosystems and how geocolloids can facilitate their transport by realistically mimicking geological conditions and environments in the laboratory level for the first time. Based on such knowledge, it may eventually lead to the development of mitigation strategies for reducing and minimizing the transport and wide distribution of contaminants and pollutants. This aspect is important for the society to ensure that energy-related contaminants do not find their way to waterbodies that are used as drinking water or irrigation. The project is also anticipated to increase public awareness about potential adverse effects of energy systems on the geosphere and environment and may motivate society to consider better mitigation strategies to prevent such occurrences.

(Nano)Confinement↗

Photon detector response function methodology using MCNP and shift hybrid radiation transport code for wide-area contamination assay applications

Here, radiation transport modeling using the Monte Carlo N-Particle (MCNP) radiation transport code and Monte Carlo code, Shift, were employed to model detector responses for a variety of wide-area photon contamination scenarios. In this study, 2" × 2" and 3" × 3" cylindrical NaI(Tl) scintillation detector configurations at source detector-distances of 0.5 cm, 1 cm, 2.54 cm, 10 cm, and 30 cm were modeled. Media of soil, concrete, and steel were evaluated for contamination depths ranging from surface to a depth of an infinite thickness in each medium for photon energies ranging from 20 keV to 3 MeV, which correspond to the energies that current detectors can discern. Monoenergetic photon surface contamination detector responses for each of the media, source–detector distances, and detectors were estimated using MCNP v6.2. Shift was harnessed for improved variance reduction of particle transport in highly attenuating media to obtain average cell fluxes in the two MCNP NaI(Tl) scintillation detector configurations. Average cell flux values in Shift were coupled with detector responses from MCNP to convert average cell flux in a void to energy distribution of pulses in the NaI(Tl) scintillation detector crystal of interest. An optimized detector response function methodology was developed by coupling the MCNP radiation transport method with the Consistent Adjoint Driven Importance Sampling (CADIS) hybrid radiation transport method built into Shift to significantly decrease the runtime of thousands of MCNP pulse height simulations. The methodology may be utilized to quickly and accurately facilitate the assessment of a broad range of wide-area environmental contamination assay and decommissioning cleanup applications.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Contaminant Cation Effect on Oxygen Transport through the Ionomers of Polymer Electrolyte Membrane Fuel Cells

We characterized the effects of cobalt (Co 2+ ) and other cation contaminants on the oxygen (O 2 ) transport properties of the PFSA ionomer used in polymer electrolyte membrane fuel cells (PEMFCs) and gained insight into the mechanisms by which contaminant cations inhibit O 2 transport. Such cations can be released by alloy catalysts and environmental conditions and pose a significant challenge to maintaining high current density performance with low platinum (Pt) loadings. We used a test cell capable of isolating the ionomer from the membrane electrode assembly (MEA), allowing for O 2 transport resistance (R O2 ) measurements using a limiting current technique. We contaminated ionomer membranes with Li + , Na + , Ni 2+ , Co 2+ , and Ce 3+ and found a general increase in R O2 for increased contamination levels and decreased water activity. In addition, our Co 2+ results indicated distinct concentration-dependent regimes. The other cation-form ionomers allowed us to separate the impacts of ion pair strength, multivalency, and reduced water uptake. We believe that these factors cause a more compressed hydrophilic domain and tortuous O 2 diffusion path, and a commensurate increase in R O2 . Lastly, we studied the impact of Co 2+ on an operating PEMFC and found an increase in R O2 consistent with the results of our isolated membrane tests.

25 ENERGY STORAGE↗