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Performance assessment for climate intervention (PACI): preliminary application to a stratospheric aerosol injection scenario

Frontiers in Environmental Science

Wheeler, Lauren B.; Zeitler, Todd Z.; Brunell, Sarah B.; Lien, Jessica; Shand, Lyndsay; Wagman, Benjamin M.; Roesler, Erika L.; Martinez, Carianne; Potter, Kevin M.

As the prospect of exceeding global temperature targets set forth in the Paris Agreement becomes more likely, methods of climate intervention are increasingly being explored. With this increased interest there is a need for an assessment process to understand the range of impacts across different scenarios against a set of performance goals in order to support policy decisions. The methodology and tools developed for Performance Assessment (PA) for nuclear waste repositories shares many similarities with the needs and requirements for a framework for climate intervention. Using PA, we outline and test an evaluation framework for climate intervention, called Performance Assessment for Climate Intervention (PACI) with a focus on Stratospheric Aerosol Injection (SAI). We define a set of key technical components for the example PACI framework which include identifying performance goals, the extent of the system, and identifying which features, events, and processes are relevant and impactful to calculating model output for the system given the performance goals. Having identified a set of performance goals, the performance of the system, including uncertainty, can then be evaluated against these goals. Using the Geoengineering Large Ensemble (GLENS) scenario, we develop a set of performance goals for monthly temperature, precipitation, drought index, soil water, solar flux, and surface runoff. The assessment assumes that targets may be framed in the context of risk-risk via a risk ratio, or the ratio of the risk of exceeding the performance goal for the SAI scenario against the risk of exceeding the performance goal for the emissions scenario. From regional responses, across multiple climate variables, it is then possible to assess which pathway carries lower risk relative to the goals. The assessment is not comprehensive but rather a demonstration of the evaluation of an SAI scenario. Future work is needed to develop a more complete assessment that would provide additional simulations to cover parametric and aleatory uncertainty and enable a deeper understanding of impacts, informed scenario selection, and allow further refinements to the approach.

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Strategic Petroleum Reserve Cavern Leaching Monitoring CY22

Zeitler, Todd Z.; Ross, Tonya S.A.; Maurer, Hannah G.

The U.S. Strategic Petroleum Reserve (SPR) is a crude oil storage system administered by the U.S. Department of Energy. SPR injected a total of over 230 MMB of raw water into 48 caverns as part of oil sales in CY22. Leaching effects were monitored in these caverns to understand how the sales operations may impact the long-term integrity of the caverns. The leaching effects were modeled here using the Sandia Solution Mining Code, SANSMIC. The modeling results indicate that leaching-induced features do not raise concern for the majority of the caverns. In addition to 12 caverns identified in previous leaching reports, seven caverns have been identified for further monitoring based on the results of this report. Twenty-two caverns had pre- and post-leach sonars that were compared with SANSMIC results. Overall, SANSMIC was able to capture the leaching well.

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Strategic Petroleum Reserve Cavern Leaching Monitoring CY21

Zeitler, Todd Z.; Ross, Tonya S.A.; Valdez, Raquel; Maurer, Hannah G.; Hart, David

Th e U.S. Strategic Petroleum Reserve (SPR) is a crude oil storage system administered by the U.S. Department of Energy. The reserve consists of 60 active storage caverns located in underground salt domes spread across four sites in Louisiana and Texas, near the Gulf of Mexico. Beginning in 2016, the SPR started executing C ongressionally mandated oil sales. The configuration of the reserve, with a total capacity of greater than 700 million barrels ( MMB ) , re quires that unsaturated water (referred to herein as ?raw? water) is injected into the storage caverns to displace oil for sales , exchanges, and drawdowns . As such, oil sales will produce cavern growth to the extent that raw water contacts the salt cavern walls and dissolves (leaches) the surrounding salt before reaching brine saturation. SPR injected a total of over 45 MMB of raw water into twenty - six caverns as part of oil sales in CY21 . Leaching effects were monitored in these caverns to understand how the sales operations may impact the long - term integrity of the caverns. While frequent sonars are the most direct means to monitor changes in cavern shape, they can be resource intensive for the number of caverns involved in sales and exchanges. An interm ediate option is to model the leaching effects and see if any concerning features develop. The leaching effects were modeled here using the Sandia Solution Mining Code , SANSMIC . The modeling results indicate that leaching - induced features do not raise co ncern for the majority of the caverns, 15 of 26. Eleven caverns, BH - 107, BH - 110, BH - 112, BH - 113, BM - 109, WH - 11, WH - 112, WH - 114, BC - 17, BC - 18, and BC - 19 have features that may grow with additional leaching and should be monitored as leaching continues in th ose caverns. Additionally, BH - 114, BM - 4, and BM - 106 were identified in previous leaching reports for recommendation of monitoring. Nine caverns had pre - and post - leach sonars that were compared with SANSMIC results. Overall, SANSMIC was able to capture the leaching well. A deviation in the SANSMIC and sonar cavern shapes was observed near the cavern floor in caverns with significant floor rise, a process not captured by SANSMIC. These results validate that SANSMIC continues to serve as a useful tool for mon itoring changes in cavern shape due to leaching effects related to sales and exchanges.

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Available Drawdowns for Each Oil Storage Cavern in the Strategic Petroleum Reserve (2022 Annual Report)

Hart, David; Zeitler, Todd Z.; Sobolik, Steven

The Department of Energy maintains an up-to-date documentation of the number of available full drawdowns of each of the caverns owned by the Strategic Petroleum Reserve (SPR). This information is important for assessing the SPR's ability to deliver oil to domestic oil companies expeditiously if national or world events dictate a rapid sale and deployment of the oil reserves. Sandia was directed to develop and implement a process to continuously assess and report the evolution of drawdown capacity, the subject of this report. A cavern has an available drawdown if after that drawdown, the long-term stability of the cavern, the cavern field, or the oil quality are not compromised. Thus, determining the number of a vailable drawdowns requires the consideration of several factors regarding cavern and wellbore integrity and stability, including stress states caused by cavern geometry and operations, salt damage caused by dilatant and tensile stresses, the effect of enhanced creep on wellbore integrity, and the sympathetic stress effect of operations on neighboring caverns. A consensus has now been built regarding the assessment of drawdown capabilities and risks for the SPR caverns (Sobolik et al., 2014; Sobolik 2016). The process involves an initial assessment of the pillar-to-diameter (P/D) ratio for each cavern with respect to neighboring caverns. A large pillar thickness between adjacent caverns should be strong enough to withstand the stresses induced by closure of the caverns due to salt creep. The first evaluation of P/D includes a calculation of the evolution of P/D after a number of full cavern drawdowns. The most common storage industry standard is to keep this value greater than 1.0, which should ensure a pillar thick enough to prevent loss of fluids to the surrounding rock mass. However, many of the SPR caverns currently have a P/D less than 1.0 or will likely have a low P/D after one or two full drawdowns. For these caverns, it is important to examine the s tructural integrity with more detail using geomechanical models. Finite - element geomechanical models have been used to determine the stress states in the pillars following successive drawdowns. By computing the tensile and dilatant stresses in the salt, areas of potential structural instability can be identified that may represent "red flags" for additional drawdowns. These analyses have found that many caverns will maintain structural integrity even when grown via drawdowns to dimensions resulting in a P/D of less than 1.0. The analyses have also confirmed that certain caverns should only be completely drawn down one time. As the SPR caverns are utilized and partial drawdowns are performed to remove oil from the caverns (e.g., for occasional oil sales , purchases, or exchanges authorized by the Congress or the President), the changes to the cavern caused by these procedures must be tracked and accounted for so that an ongoing assessment of the cavern's drawdown capacity may be continued. A proposed methodology for assessing and tracking the available drawdowns for each cavern was presented in Sobolik et al. (2018). This report is the latest in a series of annual reports, and it includes the baseline available drawdowns for each cavern, and the most recent assessment of the evolution of drawdown expenditure for several caverns.

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Parametric Study of SANSMIC Input and Resulting Impact on Predicted Cavern Geometry and Leaching Efficiency

Zeitler, Todd Z.; Ross, Tonya S.A.

The Sandia Solution Mining Code (SANSMIC) has been used for many years to examine the development of salt cavern geometry, both in a confirmatory manner with comparisons made to real-world sonar data and in a predictive manner when updated sonar data are not available. SANSMIC models require some modeling choices in order to incorporate real-world data. Key modeling choices include the vertical resolution of cavern geometry to implement, as well as how to incorporate daily raw water injection data into the SANSMIC model. This report documents five studies that address the impact of the modeling choices on the predicted cavern geometries and calculated leaching efficiencies. In most cases, hypothetical cylindrical initial cavern geometries are used to provide a common baseline against which to test the systematic variation of input variables including cavern radius, oil-brine-interface (OBI) depth, vertical cell size, raw water injection rate, raw water injection duration, workover time, and number of leaching stages. The use of smaller cell sizes is recommended moving forward to provide a better one-to-one relationship between sonar data and the modeled cavern. A new methodology for incorporating raw water injection data is also recommended, in order to more closely model real-world injection and workover times. Overall, the systematic studies performed here have increased our confidence in previous SANSMIC model results, as well future use of the code for predicting leaching effects on cavern geometries. Some minor changes to modeling choices are recommended, which can easily be applied with the version of SANSMIC currently under development.

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Strategic Petroleum Reserve Cavern Leaching Monitoring CY20

Zeitler, Todd Z.; Valdez, Raquel; Hart, David

The U.S. Strategic Petroleum Reserve is a crude oil storage system run by the U.S. Department of Energy. The reserve consists of 60 active storage caverns spread across four sites in Louisiana and Texas, near the Gulf of Mexico. Beginning in 2016, the SPR began executing U.S. congressionally mandated oil sales. The configuration of the reserve, with a total capacity of greater than 700 MMB, requires raw water to be used instead of saturated brine for oil withdrawals such as for sales. All sales will produce leaching within the caverns used for oil delivery. Twenty-five caverns had a combined total of over 39 MMB of water injected in CY 20 as part of the Exchange for Storage program; oil was withdrawn in the same manner as for congressionally mandated sales. Leaching effects were monitored in these caverns to understand how the oil withdrawals may impact the long-term integrity of the caverns. While frequent sonars are the best way to monitor changes in cavern shape, they can be resource intensive for the number of caverns involved in sales and exchanges. An intermediate option is to model the leaching effects and see if any concerning features develop. The leaching effects were modeled here using the Sandia Solution Mining Code (SANSMIC) . The results indicate that leaching induced features are not of concern in the majority of the caverns, 19 of 25. Six caverns, BH-107, BH-113, BH-114, BM-4, BM-106, and WH-114 have features that may grow with additional leaching and should be monitored as leaching continues in those caverns. Ten caverns had post sale sonars that were compared with SANSMIC results. SANSMIC was able to capture the leaching well , particularly the formation of shelves and flares. A deviation in the SANSMIC and sonar cavern shapes was observed near the cavern floor in caverns with significant floor rise, a process not captured by SANSMIC. These results suggest SANSMIC is a useful tool for monitoring changes in cavern shape due to leaching effects related to sales and exchanges.

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Available Drawdowns for Each Oil Storage Cavern in the Strategic Petroleum Reserve (2021 Annual Report)

Hart, David; Sobolik, Steven; Zeitler, Todd Z.

The Department of Energy maintains an up-to-date documentation of the number of available full drawdowns of each of the caverns owned by the Strategic Petroleum Reserve (SPR). This information is important for assessing the SPRs ability to deliver oil to domestic oil companies expeditiously if national or world events dictate a rapid sale and deployment of the oil reserves. Sandia was directed to develop and implement a process to continuously assess and report the evolution of drawdown capacity, the subject of this report. A cavern has an available drawdown if after that drawdown, the long-term stability of the cavern, the cavern field, or the oil quality are not compromised. Thus, determining the number of available drawdowns requires the consideration of several factors regarding cavern and wellbore integrity and stability, including stress states caused by cavern geometry and operations, salt damage caused by dilatant and tensile stresses, the effect of enhanced creep on wellbore integrity, and the sympathetic stress effect of operations on neighboring caverns. A consensus has now been built regarding the assessment of drawdown capabilities and risks for the SPR caverns (Sobolik et al., 2014; Sobolik 2016). The process involves an initial assessment of the pillar - to - diameter (P/D) ratio for each cavern with respect to neighboring caverns. A large pillar thickness between adjacent caverns should be strong enough to withstand the stresses induced by closure of the caverns due to salt creep. The first evaluation of P/D includes a calculation of the evolution of P/D after a number of full cavern drawdowns. The most common storage industry standard is to keep this value greater than 1.0, which should ensure a pillar thick enough to prevent loss of fluids to the surrounding rock mass. However, many of the SPR caverns currently have a P/D less than 1.0 or will likely have a low P/D after one or two full drawdowns. For these caverns, it is important to examine the structural integrity with more detail using geomechanical models. Finite-element geomechanical models have been used to determine the stress states in the pillars following successive drawdowns. By computing the tensile and dilatant stresses in the salt, areas of potential structural instability can be identified that may represent red flags for additional drawdowns. These analyses have found that many caverns will maintain structural integrity even when grown via drawdowns to dimensions resulting in a P/D of less than 1.0. The analyses have also confirmed that certain caverns should only be completely drawn down one time. As the SPR caverns are utilized and partial drawdowns are performed to remove oil from the caverns (e.g., for occasional oil sales , purchases, or exchanges authorized by the Congress or the President), the changes to the cavern caused by these procedures must be tracked and accounted for so that an ongoing assessment of the caverns drawdown capacity may be continued. A proposed methodology for assessing and tracking the available drawdowns for each cavern was presented in Sobolik et al. (2018). This report is the latest in a series of annual reports, and it includes the baseline available drawdowns for each cavern, and the most recent assessment of the evolution of drawdown expenditure for several caverns .

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Hanging String Cuts in SPR Caverns: Modeling Investigation and Comparison with Sonar Data

Zeitler, Todd Z.; Chojnicki, Kirsten

Investigation of leaching for oil sales includes looking closely at cavern geometries. Anomalous cavern "features" have been observed near the foot of some caverns subsequent to partial drawdowns. One potential mitigation approach to reducing further growth of preexisting features is based on the hypothesis that reducing the brine string length via a "string cue' would serve to move the zone associated with additional leaching to a location higher up in the cavern and thus away from the preexisting feature. Cutting of the hanging string is expected to provide a control of leaching depth that could be used to "smooth" existing features and thus reduce geomechanical instability in that region of the cavern. The SANSMIC code has been used to predict cavern geometry changes (i.e., the extent of cavern growth with depth) based on variable input parameters for four caverns: West Hackberry 11 (WH11), West Hackberry 113 (WH113), Big Hill 104 (BH104), Big Hill 114 (BH114). By comparing the initial sonar geometry with resultant geometries calculated by the SANSMIC code, conclusions may be drawn about the potential impact of these variables on future cavern growth. Ultimately, these conclusions can be used to assess possible mitigation strategies such as the potential advantage of cutting versus not cutting a brine string. This work has resulted in a recommendation that a hanging string cut of 80 ft in WH11 would be beneficial to future cavern geometry, while there would be little to no benefit to string cuts in the other three caverns investigated here. The WH11 recommendation was followed in 2019, resulting in an operational string cut. A sonar performed after the string cut showed no adverse leaching in the area of the preexisting flare, as expected from the results of the preliminary SANSMIC runs described in this report. Additional SANSMIC modeling of the actual amount of injected raw water resulted in good agreement with the post-cut sonar.

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Summary Report for the NEPA Impact Analysis. Revision 1

Zeitler, Todd Z.; Brunell, Sarah B.; Feng, Lianzhong; Kicker, Dwayne C.; Kim, Sungtae; Long, Jennifer J.; Rechard, Robert P.; Hansen, Clifford; Wagner, Stephen W.

The Waste Isolation Pilot Plant (WIPP), located in southeastern New Mexico, has been developed by the U.S. Department of Energy (DOE) for the geologic (deep underground) disposal of defense-related transuranic (TRU) waste. Containment of TRU waste at the WIPP facility is derived from standards set forth in Title 40 of the Code of Federal Regulations (CFR), Part 191. The DOE assesses compliance with the containment standards according to the Certification Criteria in Title 40 CFR Part 194 by means of Performance Assessment (PA) calculations performed by Sandia National Laboratories (SNL). WIPP PA calculations estimate the probability of radionuclide releases from the repository to the accessible environment for a regulatory period of 10,000 years after facility closure. The DOE Carlsbad Field Office (CBFO) has initiated a National Environmental Policy Act (NEPA) action for a proposal to excavate and use additional transuranic (TRU) waste disposal panels at the WIPP facility. This report documents an analysis undertaken as part of an effort to evaluate the potential environmental consequences of the proposed action. Although not explicitly required for a NEPA analysis, evaluations of a dose indicator to hypothetical members of the public after final facility closure are presented in this report. The analysis is carried out in two stages: first, Performance Assessment (PA) calculations quantify the potential releases to the accessible environment over a 10,000-year post-closure period. Second, dose was evaluated for three hypothetical exposure pathways using the conservative radionuclide concentrations assumed to be released to the accessible environment.

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Molecular Dynamics Simulation of Resin Adsorption at Kaolinite Edge Sites: Effect of Surface Deprotonation on Interfacial Structure

Journal of Physical Chemistry C

Zeitler, Todd Z.; Greathouse, Jeffery A.; Cygan, R.T.; Fredrich, J.T.; Jerauld, G.R.

Low-salinity water flooding, a method of enhanced oil recovery, consists of injecting low ionic strength fluids into an oil reservoir in order to detach oil from mineral surfaces in the underlying formation. Although highly successful in practice, the approach is not completely understood at the molecular scale. Molecular dynamics simulations have been used to investigate the effect of surface protonation on the adsorption of an anionic crude oil component on clay mineral edge surfaces. A set of interatomic potentials appropriate for edge simulations has been applied to the kaolinite (010) surface in contact with an aqueous nanopore. Decahydro-2-napthoic acid in its deprotonated form (DHNA-) was used as a representative resin component of crude oil, with monovalent and divalent counterions, to test the observed trends in low-salinity water flooding experiments. Surface models include fully protonated (neutral) and deprotonated (negative) edge sites, which require implementation of a new deprotonation scheme. The surface adsorptive properties of the kaolinite edge under neutral and deprotonated conditions have been investigated for low and high DHNA- concentrations with Na+ and Ca2+ as counterions. The tendency of DHNA- ions to coordinate with divalent (Ca2+) rather than monovalent (Na+) ions greatly influences adsorption tendencies of the anion. Additionally, the formation of net positively charged surface sites due to Ca2+ at deprotonated sites results in increased DHNA- adsorption. Divalent cations such as Ca2+ are able to efficiently bridge surface sites and organic anions. Replacing those cations with monovalent cations such as Na+ diminishes the bridging mechanism, resulting in reduced adsorption of the organic species. A clear trend of decreased DHNA- adsorption is observed in the simulations as Ca2+ is replaced by Na+ for deprotonated surfaces, as would be expected for oil detachment from reservoir formations following a low-salinity flooding event.

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Modifications implemented for the 2014 wipp compliance recertification application and their impacts on regulatory compliance

Psam 2016 13th International Conference on Probabilistic Safety Assessment and Management

Camphouse, Russell; Zeitler, Todd Z.; Kim, Sungtae; Herrick, Courtney G.; Kicker, Dwayne C.

The Waste Isolation Pilot Plant (WIPP), located in southeastern New Mexico of the United States (U.S.), has been developed by the U.S. Department of Energy (DOE) for the geologic disposal of transuranic (TRU) waste. The DOE demonstrates compliance with the WIPP containment requirements by means of performance assessment (PA) calculations. WIPP PA calculations estimate the probability and consequence of potential radionuclide releases from the repository to the accessible environment for a regulatory period of 10,000 years after facility closure. WIPP PA models are used (in part) to support the repository recertification process that occurs at five-year intervals following the receipt of the first waste shipment at the site in 1999. The PA executed in support of the 2014 Compliance Recertification Application (CRA-2014) for WIPP includes a number of parameter, implementation, and repository feature changes. Among these changes are the incorporation of a new panel closure system design, additional mined volume in the north end of the repository, a refinement to the PA representation of WIPP waste shear strength, and a gas generation rate refinement. These changes are briefly discussed, as is their cumulative impact on regulatory compliance for the facility. The federal recertification status of the WIPP is also discussed.

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Modifications implemented for the 2014 wipp compliance recertification application and their impacts on regulatory compliance

PSAM 2016 - 13th International Conference on Probabilistic Safety Assessment and Management

Camphouse, Russell; Zeitler, Todd Z.; Kim, Sungtae; Herrick, Courtney G.; Kicker, Dwayne C.

The Waste Isolation Pilot Plant (WIPP), located in southeastern New Mexico of the United States (U.S.), has been developed by the U.S. Department of Energy (DOE) for the geologic disposal of transuranic (TRU) waste. The DOE demonstrates compliance with the WIPP containment requirements by means of performance assessment (PA) calculations. WIPP PA calculations estimate the probability and consequence of potential radionuclide releases from the repository to the accessible environment for a regulatory period of 10,000 years after facility closure. WIPP PA models are used (in part) to support the repository recertification process that occurs at five-year intervals following the receipt of the first waste shipment at the site in 1999. The PA executed in support of the 2014 Compliance Recertification Application (CRA-2014) for WIPP includes a number of parameter, implementation, and repository feature changes. Among these changes are the incorporation of a new panel closure system design, additional mined volume in the north end of the repository, a refinement to the PA representation of WIPP waste shear strength, and a gas generation rate refinement. These changes are briefly discussed, as is their cumulative impact on regulatory compliance for the facility. The federal recertification status of the WIPP is also discussed.

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Wipp performance assessment: Radionuclide release sensitivity to diminished brine and gas flows to/from transuranic waste disposal areas

PSAM 2016 - 13th International Conference on Probabilistic Safety Assessment and Management

Foulk, James W.; Camphouse, Russell; Zeitler, Todd Z.

The Waste Isolation Pilot Plant (WIPP) transuranic waste repository located east of Carlsbad, New Mexico, USA, consists of 10 waste panels located in the southern end and operations and experimental areas located in the northern end. Waste panels are to be separated from each other and from the northern areas by panel closure systems that consist of run-of-mine-salt that will compact and reconsolidate over time along with the creep closure of open areas of the repository. To more fully assess the sensitivity of predicted repository releases to currently implemented material parameters, the application of modified parameters in the operations and experimental (non-waste) areas of the repository is undertaken to simulate an accelerated (instantaneous) creep closure, the inclusion of capillary pressure effects on relative permeability, and an increase in initial/residual brine saturation and residual gas saturation in the operations and experimental areas of the repository. The resulting sensitivity analysis (CRA14-SEN2) is then compared to the most recent compliance recertification application results presented for CRA-2014 PA (CRA14). The modifications to the repository model result in increased pressures and decreased brine saturations in waste areas and increased pressures and brine saturations in the operations and experimental areas. The slight pressure increases in repository waste regions yield very slightly decreased brine saturations (on average) in those areas. Brine flows up the borehole during a hypothetical drilling intrusion are nearly identical to those found in the CRA14. Brine flows up the repository shaft are decreased as compared to CRA14 due to restricted flow within the operations and experimental areas. The modified operations and experimental area parameters essentially halt the flow of gas from the southern waste areas of the repository to the northern non-waste areas, except as transported through the marker beds and anhydrite layers. The combination of slightly increased waste region pressure (on average) and very slightly decreased brine saturations result in a modest increase in spallings and no significant effect on direct brine releases due to the pressure/saturation trade-off. Total releases from the Culebra and cuttings and cavings releases are not affected. Overall, the effects on total high-probability (P(R) > 0.1) mean releases from the repository are entirely insignificant, with total low-probability (P(R) > 0.001) mean releases minimally increased (~4%) and the associated 95% confidence level on the mean reduced (~20%). It is concluded that the baseline modeling assumptions associated with the operations and experimental areas of the repository have an insignificant effect on the prediction of total releases from the repository and/or adequacy of the current (CRA14) model to demonstrate compliance with the regulatory limits.

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Impact of Corrections to the Spallings Volume Calculation on Waste Isolation Pilot Plant Performance Assessment [Poster]

Kicker, Dwayne C.; Herrick, Courtney G.; Zeitler, Todd Z.

The numerical code DRSPALL (from direct release spallings) is written to calculate the volume of Waste Isolation Pilot Plant solid waste subject to material failure and transport to the surface (i.e., spallings) as a result of a hypothetical future inadvertent drilling intrusion into the repository. An error in the implementation of the DRSPALL finite difference equations was discovered and documented in a software problem report in accordance with the quality assurance procedure for software requirements. This paper describes the corrections to DRSPALL and documents the impact of the new spallings data from the modified DRSPALL on previous performance assessment calculations. Updated performance assessments result in more simulations with spallings, which generally translates to an increase in spallings releases to the accessible environment. Total normalized radionuclide releases using the modified DRSPALL data were determined by forming the summation of releases across each potential release pathway, namely borehole cuttings and cavings releases, spallings releases, direct brine releases, and transport releases. Because spallings releases are not a major contributor to the total releases, the updated performance assessment calculations of overall mean complementary cumulative distribution functions for total releases are virtually unchanged. Therefore, the corrections to the spallings volume calculation did not impact Waste Isolation Pilot Plant performance assessment calculation results.

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DRSPALL: Impact of the Modification of the Numerical Spallings Model on Waste Isolation Pilot Plant Performance Assessment

Kicker, Dwayne C.; Herrick, Courtney G.; Zeitler, Todd Z.; Malama, Bwalya; Rudeen, David; Gilkey, Amy P.

The numerical code DRSPALL (from direct release spallings) is written to calculate the volume of Waste Isolation Pilot Plant (WIPP) solid waste subject to material failure and transport to the surface as a result of a hypothetical future inadvertent drilling intrusion. An error in the implementation of the DRSPALL finite difference equations was discovered as documented in Software Problem Report (SPR) 13-001. The modifications to DRSPALL to correct the finite difference equations are detailed, and verification and validation testing has been completed for the modified DRSPALL code. The complementary cumulative distribution function (CCDF) of spallings releases obtained using the modified DRSPALL is higher compared to that found in previous WIPP performance assessment (PA) calculations. Compared to previous PAs, there was an increase in the number of vectors that result in a nonzero spallings volume, which generally translates to an increase in spallings releases. The overall mean CCDFs for total releases using the modified DRSPALL are virtually unchanged, thus the modification to DRSPALL did not impact WIPP PA calculation results.

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Impact of Corrections to the Spallings Volume Calculation on Waste Isolation Pilot Plant Performance Assessment

Kicker, Dwayne C.; Herrick, Courtney G.; Zeitler, Todd Z.

The numerical code DRSPALL (from direct release spallings) is written to calculate the volume of Waste Isolation Pilot Plant solid waste subject to material failure and transport to the surface (i.e., spallings) as a result of a hypothetical future inadvertent drilling intrusion into the repository. An error in the implementation of the DRSPALL finite difference equations was discovered and documented in a software problem report in accordance with the quality assurance procedure for software requirements. This paper describes the corrections to DRSPALL and documents the impact of the new spallings data from the modified DRSPALL on previous performance assessment calculations. Updated performance assessments result in more simulations with spallings, which generally translates to an increase in spallings releases to the accessible environment. Total normalized radionuclide releases using the modified DRSPALL data were determined by forming the summation of releases across each potential release pathway, namely borehole cuttings and cavings releases, spallings releases, direct brine releases, and transport releases. Because spallings releases are not a major contributor to the total releases, the updated performance assessment calculations of overall mean complementary cumulative distribution functions for total releases are virtually unchanged. Therefore, the corrections to the spallings volume calculation did not impact Waste Isolation Pilot Plant performance assessment calculation results.

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Effects of thermodynamic ensembles and mineral surfaces on interfacial water structure

Physical Chemistry Chemical Physics

Zeitler, Todd Z.; Greathouse, Jeffery A.; Cygan, Randall T.

While performing molecular dynamics simulations of water or aqueous solutions in a slab geometry, such as at mineral surfaces, it is important to match bulk water density in the diffuse region of the model system with that expected for the appropriate experimental conditions. Typically, a slab geometry represents parallel surfaces with a variable region of confined water (this region can range in size from a few Ångstroms to many tens of Ångstroms). While constant-pressure simulations usually result in appropriate density values in the bulk diffuse region removed from either surface, constant-volume simulations have also been widely used, sometimes without careful consideration of the method for determining water content. Simulations using two thermodynamic ensembles as well as two methods for calculating the water-accessible volume have been investigated for two distinct silicate surfaces - hydrophilic cristobalite (111) and hydrophobic pyrophyllite (001). In cases where NPT simulations are not feasible, a simple geometry-based treatment of the accessible volume can be sufficient to replicate bulk water density far from the surface. However, the use of the Connolly method can be more appropriate in cases where a surface is less well-defined. Specific water-surface interactions (e.g., hydrophobic repulsion) also play a role in determining water content in a confined water simulation. While reported here for planar surfaces, these results can be extended to an interface with any solvent, or to other types of surfaces and geometries. © the Owner Societies 2012.

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Effects of thermodynamic ensembles and mineral surfaces on interfacial water structure

Physical Chemistry Chemical Physics

Zeitler, Todd Z.; Greathouse, Jeffery A.; Cygan, Randall T.

While performing molecular dynamics simulations of water or aqueous solutions in a slab geometry, such as at mineral surfaces, it is important to match bulk water density in the diffuse region of the model system with that expected for the appropriate experimental conditions. Typically, a slab geometry represents parallel surfaces with a variable region of confined water (this region can range in size from a few Ångstroms to many tens of Ångstroms). While constant-pressure simulations usually result in appropriate density values in the bulk diffuse region removed from either surface, constant-volume simulations have also been widely used, sometimes without careful consideration of the method for determining water content. Simulations using two thermodynamic ensembles as well as two methods for calculating the water-accessible volume have been investigated for two distinct silicate surfaces - hydrophilic cristobalite (111) and hydrophobic pyrophyllite (001). In cases where NPT simulations are not feasible, a simple geometry-based treatment of the accessible volume can be sufficient to replicate bulk water density far from the surface. However, the use of the Connolly method can be more appropriate in cases where a surface is less well-defined. Specific water-surface interactions (e.g., hydrophobic repulsion) also play a role in determining water content in a confined water simulation. While reported here for planar surfaces, these results can be extended to an interface with any solvent, or to other types of surfaces and geometries. © the Owner Societies 2012.

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92 Results