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  1. Utilizing high-resolution 3D Voronoi meshing to analyze field data from the Brine Availability Test in Salt (BATS)

    Jayne, Richard ; Kuhlman, Kristopher - Geomechanics for Energy and the Environment
    Salt is an attractive disposal medium for radioactive waste because intact salt is essentially impermeable and non-porous. However, upon drift or borehole excavation a damaged region develops surrounding the excavation which causes increased permeability and porosity creating potential flow paths for brine. Brine leads to corrosion of waste forms and waste packages and is a possible transport vector for radionuclides, so it is important to better understand the early-time behavior and evolution of brine flow in a salt. As a result, this study is part of Task E of DECOVALEX-2023 which focuses on understanding the evolution of thermal, two-phase hydrological,more » and mechanical processes in the excavation damaged zone in salt. Field measurements from The Brine Availability Test in Salt (BATS) 1a heater experiment are analyzed by implementing a high-resolution three-dimensional numerical model. This salt heater experiment consists of 28 days of heating and 13 days of cooling in a central borehole within bedded salt at the Waste Isolation Pilot Plant (WIPP). Here, the flow simulator PFLOTRAN is utilized; simulations are run on a Voronoi mesh, with temperature-dependent thermal conductivity, permeability and porosity decay away from excavations. The temperature-dependency of permeability is done to match field measurements. Results from the simulation match temperature measured in the field within + /- 0.1 °C and the total brine inflow over the 41-day experiment. This study illustrates that the accuracy of the temperature evolution within salt is critically important when analyzing and modeling experimental data by simulating three heating scenarios of the BATS 1a experiment showing that temperature has a direct effect on total brine inflow.« less

  2. Estimating Total Methane Emissions from the Denver-Julesburg Basin Using Bottom-Up Approaches

    Riddick, Stuart N. ; Mbua, Mercy ; Anand, Abhinav ; ... - Gases
    Methane is a powerful greenhouse gas with a 25 times higher 100-year warming potential than carbon dioxide and is a target for mitigation to achieve climate goals. To control and curb methane emissions, estimates are required from the sources and sectors which are typically generated using bottom-up methods. However, recent studies have shown that national and international bottom-up approaches can significantly underestimate emissions. In this study, we present three bottom-up approaches used to estimate methane emissions from all emission sectors in the Denver-Julesburg basin, CO, USA. Our data show emissions generated from all three methods are lower than historic measurements.more » A Tier 1/2 approach using IPCC emission factors estimated 2022 methane emissions of 358 Gg (0.8% of produced methane lost by the energy sector), while a Tier 3 EPA-based approach estimated emissions of 269 Gg (0.2%). Using emission factors informed by contemporary and region-specific measurement studies, emissions of 212 Gg (0.2%) were calculated. The largest difference in emissions estimates were a result of using the Mechanistic Air Emissions Simulator (MAES) for the production and transport of oil and gas in the DJ basin. The MAES accounts for changes to regulatory practice in the DJ basin, which include comprehensive requirements for compressors, pneumatics, equipment leaks, and fugitive emissions, which were implemented to reduce emissions starting in 2014. The measurement revealed that normalized gas loss is predicted to have been reduced by a factor of 20 when compared to 10-year-old normalization loss measurements and a factor of 10 less than a nearby oil and production area (Delaware basin, TX); however, we suggest that more measurements should be made to ensure that the long-tail emission distribution has been captured by the modeling. This study suggests that regulations implemented by the Colorado Department of Public Health and Environment could have reduced emissions by a factor of 20, but contemporary regional measurements should be made to ensure these bottom-up calculations are realistic.« less

  3. Synthesis of results for Brine Availability Test in Salt (BATS) DECOVALEX-2023 Task E

    Kuhlman, Kristopher L. ; Bartol, Jeroen ; Benbow, Steven J. ; ... - Geomechanics for Energy and the Environment
    In the 2023 phase of the international collaborative DECOVALEX modeling project, Task E focused on understanding thermal, hydrological, and mechanical (THM) processes related to predicting brine migration in the excavation damaged zone around a heated excavation in salt. Salt is attractive as a disposal medium for radioactive waste because it is self-healing and is essentially impermeable and non-porous in the far field. Investigation of the short-term, near-field behavior is important for radioactive waste disposal because this early period strongly controls the amount of inflowing brine. Brine leads to corrosion of waste forms and waste packages, and possible dissolution of radionuclidesmore » with brine transport being a potential transport vector to the accessible environment. The Task was divided into steps. Step 0 included matching unheated brine inflow data from boreholes at the Waste Isolation Pilot Plant (WIPP) and matching temperature observations during a Brine Availability Test in Salt (BATS) heater test. Step 1 included validation of models against a thermo-poroelastic analytical solution, and two-phase flow around an excavation. Finally, Step 2 required all the individual components covered in steps 0 and 1 to come together to match observed brine inflow behavior during the same BATS heater test. There were a range of approaches from the teams, from mechanistic to prescriptive. Given the uncertainties in the problem, some teams used one- or two-dimensional models of the processes, while other teams included more geometrical complexity in three-dimensional models. Task E was a learning experience for the teams involved, and feedback from the modeling teams has led to changes in follow-on BATS experiments at WIPP. The primary Task E lessons learned were the impact of hydrologic initialization methods (wetting up vs. drying down), the difference between confined and unconfined thermal expansion, and the large changes in permeability associated with heating and cooling.« less

  4. Weak shock compaction on granular salt

    Seo, Dawa ; Heatwole, Eric M. ; Feagin, Trevor Alexander ; ... - Scientific Reports
    This study conducted integrated experiments and computational modeling to investigate the speeds of a developing shock within granular salt and analyzed the effect of various impact velocities up to 245 m/s. Experiments were conducted on table salt utilizing a novel setup with a considerable bore length for the sample, enabling visualization of a moving shock wave. Experimental analysis using particle image velocimetry enabled the characterization of shock velocity and particle velocity histories. Mesoscale simulations further enabled advanced analysis of the shock wave’s substructure. In simulations, the shock front’s precursor was shown to have a heterogeneous nature, which is usually modeledmore » as uniform in continuum analyses. The presence of force chains results in a spread out of the shock precursor over a greater ramp distance. With increasing impact velocity, the shock front thickness reduces, and the precursor of the shock front becomes less heterogeneous. Furthermore, mesoscale modeling suggests the formation of force chains behind the shock front, even under the conditions of weak shock. This study presents novel mesoscale simulation results on salt corroborated with data from experiments, thereby characterizing the compaction front speeds in the weak shock regime.« less

  5. Interface-enhanced conductivities in surfactant-mediated, solution-grown ionic crystalline complexes

    Chen, Jihua ; Keum, Jong ; Wang, Yangyang ; ... - Frontiers in Nanotechnology
    Renewable energy is increasingly relying on optimized electrolytes and interfaces. In this work, Tween 20 and sodium chloride are selected as a model system to reveal the effects of surfactants on salt crystallization in the context of ionic conductivity and interface optimization. At a varied crystallization speed and mix ratio, it is demonstrated that the resultant solution-grown ionic crystalline complexes can achieve a highly tunable ion transport with a controllable crystalline interface. X-ray diffraction results rule out the possibility of polymorphism in the NaCl/Tween 20 systems, which further supports the importance of an optimized crystalline network for optimizing permittivity ormore » ionic conductivity. Raman mapping and machine learning techniques are used to perform semantic segmentation on highly heterogeneous NaCl/Tween 20 complexes. Furthermore, FTIR measurements demonstrate that inter- and intra-molecular interactions play critical roles in the formation of these crystals. This work lays a foundation toward future optimization of such complex ion systems for a specific salt or crystallization modifier in energy storage or ion transport applications.« less

  6. Chemical Recycling of Polybutadiene Rubber with Tailored Depolymerization Enabled by Microencapsulated Metathesis Catalysts

    Warner, Matthew J. ; Lassa, James P. ; Narcross, Hannah ; ... - ACS Sustainable Chemistry & Engineering
    The effective management of plastic waste streams to prevent plastic land and water pollution is a growing problem that is also one of the most important challenges in polymer science today. Polymer materials that are stable over their lifetime and can also be cheaply recycled or repurposed as desired could more easily be diverted from waste streams. However, this is difficult for most commodity plastics. It is especially difficult to conceive this with intractable, cross-linked polymers such as rubbers. In this work, we explore the utility of microencapsulated Grubbs’ catalysts for the in-situ depolymerization and reprocessing of polybutadiene (PB) rubber.more » Second-generation Hoveyda-Grubbs catalyst (HG2) contained within glassy thermoplastic microspheres can be dispersed in PB rubber below the microsphere’s glass transition temperature (Tg) without adverse depolymerization, evidenced by rubber with and without these microspheres obtaining similar shear storage moduli of ≈16 and ≈28 kPa, respectively. The thermoplastic’s Tg can be used to tune the depolymerization temperature, via release of HG2 into the rubber matrix. For example, using poly(lactic acid) (PLA) vs polysulfone results in an 85 and 162 °C depolymerization temperature, respectively. Liquefaction of rubber to a mixture of small molecules and oligomers is demonstrated using a 0.01 mol % catalyst loading using PLA as the encapsulant. Furthermore, at that same catalyst loading, depolymerization occurs to a greater extent in comparison to two ex-situ approaches, including a conventional solvent-assisted method, where it occurs at roughly twice the extent at each given catalyst loading. In addition, depolymerization of the microsphere-loaded rubbers was demonstrated for samples stored under nitrogen for 23 days. Lastly, we show that the depolymerized products can be reprocessed back into solid rubber with a shear storage modulus of ≈32 kPa. Thus, we envision that this approach could be used to recycle and reuse cross-linked rubbers at the end of their product lifetime.« less

  7. Microbial Influence on the Mobility of +3 Actinides from a Salt-Based Nuclear Waste Repository

    Swanson, Julie ; Navarrette, Adrianne ; Knox, Jandi ; ... - Microorganisms
    Biologically enhanced transport of radionuclides is one of several processes that can affect the performance of a nuclear waste repository. In this work, several microbial isolates from the Waste Isolation Pilot Plant (WIPP) were tested for their influence on the concentration of neodymium, as an analog for +3 actinides, in simple sodium chloride solutions and in anoxic WIPP brines. Batch sorption experiments were carried out over a period of 4–5 weeks. In many cases, the effect on neodymium in solution was immediate and extensive and assumed to be due to surface complexation. However, over time, the continued loss of Ndmore » from the solution was more likely due to biologically induced precipitation and/or mineralization and possible entrapment in extracellular polymeric substances. The results showed no correlation between organism type and the extent of its influence on neodymium in solution. However, a correlation was observed between different test matrices (simple NaCl versus high-magnesium brine versus high-NaCl brine). Further experiments were conducted to test these matrix effects, and the results showed a significant effect of magnesium concentration on the ability of microorganisms to remove Nd from solution. Possible mechanisms include cation competition and the alteration of cell surface structures. This suggests that the aqueous chemistry of the WIPP environs could play a larger role in the final disposition of +3 actinides than the microbiology.« less

  8. Salts as Additives: A Route to Improve Performance and Stability of n-Type Organic Electrochemical Transistors

    Ohayon, David ; Flagg, Lucas Q. ; Giugni, Andrea ; ... - ACS Materials Au
    Organic electrochemical transistors (OECTs) are becoming increasingly ubiquitous in various applications at the interface with biological systems. However, their widespread use is hampered by the scarcity of electron-conducting (n-type) backbones and the poor performance and stability of the existing n-OECTs. Here, we introduce organic salts as a solution additive to improve the transduction capability, shelf life, and operational stability of n-OECTs. We demonstrate that the salt-cast devices present a 10-fold increase in transconductance and achieve at least one year-long stability, while the pristine devices degrade within four months of storage. The salt-added films show improved backbone planarity and greater chargemore » delocalization, leading to higher electronic charge carrier mobility. These films show a distinctly porous morphology where the interconnectivity is affected by the salt type, responsible for OECT speed. The salt-based films display limited changes in morphology and show lower water uptake upon electrochemical doping, a possible reason for the improved device cycling stability. Our work provides a new and easy route to improve n-type OECT performance and stability, which can be adapted for other electrochemical devices with n-type films operating at the aqueous electrolyte interface.« less

  9. The effects of phosphorus pentoxide additions on the thermal, rheological, and structural properties of sodium borosilicate glass

    Skerratt-Love, K. L. ; George, J. L. ; Bell, A. M. T. ; ... - Journal of Non-Crystalline Solids

  10. Emergent Chemical Behavior in Mixed Food and Lignocellulosic Green Waste Hydrothermal Liquefaction

    LeClerc, Heather O. ; Page, Jeffrey R. ; Tompsett, Geoffrey A. ; ... - ACS Sustainable Chemistry & Engineering
    Hydrothermal liquefaction (HTL) is a promising strategy for the conversion of energy-dense waste streams to fuels. Mixed-feed HTL aggregates multiple feed streams to achieve greater scales that capitalize on local resources, hence lowering costs. The potential for new pathways and products upon feedstock blending becomes a compounding level of complexity when unlocking emergent chemistries. Here, food and green waste streams were evaluated under HTL conditions (300 °C, 1 h) to understand the effect of feed molecular composition on product distributions and mechanisms. Thousands of emergent chemical compounds were detected via Fourier transform ion cyclotron resonance mass spectrometry, ultimately leading tomore » the emergence of two dominant outcomes. First, the presence of small amounts of food waste into green waste results in substantial decarboxylation and subsequent polymerization to biocrude than chars. Second, in the other limit, small amounts of green waste promote the capping of oxygenates into the biodiesel range, such as with the emergence of fatty acid methyl esters.« less
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