Publications

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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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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.

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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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.

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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