Publications

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The US Department of Energy Office of Nuclear Energy is conducting a brine availability heater test to characterize the thermal, mechanical, hydrological and chemical response of salt at elevated temperatures. In the heater test, brines will be collected and analyzed for chemical compositions. In order to support the geochemical modeling of chemical evolutions of the brines during the heater test, we are recalibrating and validating the solubility models for the mineral constituents in salt formations up to 100°C, based on the solubility data in multiple component systems as well as simple systems from literature. In this work, we systematically compare the model-predicted values based on the various solubility models related to the constituents of salt formations, with the experimental data. As halite is the dominant constituent in salt formations, we first test the halite solubility model in the Na-Mg-Cl dominated brines. We find the existing halite solubility model systematically over-predict the solubility of halite. We recalibrate the halite model, which can reproduce halite solubilities in Na-Mg-Cl dominated brines well. As gypsum/anhydrite in salt formations controls the sulfate concentrations in associated brines, we test the gypsum solubility model in NaCl solutions up to 5.87 mol•kg-1 from 25°C to 50°C. The testing shows that the current gypsum solubility model reproduces the experimental data well when NaCl concentrations are less than 1 mol•kg-1. However, at NaCl concentrations higher than 1, the model systematically overpredicts the solubility of gypsum. In the Na - Cl - SO4 - CO3 system, the validation tests up to 100°C demonstrate that the model excellently reproduces the experimental data for the solution compositions equilibrated with one single phase such as halite (NaCl) or thenardite (Na2SO4), with deviations equal to, or less than, 1.5 %. The model is much less ideal in reproducing the compositions in equilibrium with the assemblages of halite + thenardite, and of halite + thermonatrite (Na2CO3•H2O), with deviations up to 31 %. The high deviations from the experimental data for the multiple assemblages in this system at elevated temperatures may be attributed to the facts that the database has the Pitzer interaction parameters for Cl - CO3 and SO4 - CO3 only at 25°C. In the Na - Ca - SO4 - HCO3 system, the validation tests also demonstrate that the model reproduces the equilibrium compositions for one single phase such as gypsum better than the assemblages of more than one phase.

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This report summarizes the 2018 fiscal year (FY18) field, laboratory, and modeling work funded by the US Department of Energy Office of Nuclear Energy (DOE-NE) Spent Fuel and Waste Science & Technology (SFWST) campaign as part of the Sandia National Laboratories Salt Research and Development (R&D) and Salt International work packages. This report satisfies level-two milestone M2SF-18SNO10303031and comprises three related but stand-alone sections. The first section summarizes the programmatic progress made to date in the DOE-NE salt program and its goals going forward. The second section presents brine composition modeling and laboratory activities related to salt evaporation experiments, which will be used to interpret data collected during the heater test. The third section presents theoretical and numerical modeling work done to investigate the effects brine composition have on dihedral angle and the permeability of salt.

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Granular salt is likely to be used as backfill material and a seal system component within geologic salt formations serving as a repository for long-term isolation of nuclear waste. Pressure from closure of the surrounding salt formation will promote consolidation of granular salt, eventually resulting in properties comparable to native salt. Understanding dependence of consolidation processes on stress state, moisture availability, temperature, and time is important for demonstrating sealing functions and long-term repository performance. This study characterizes laboratory-consolidated granular salt by means of microstructural observations. Granular salt material from mining operations was obtained from the bedded Salado Formation hosting the Waste Isolation Pilot Plant and the Avery Island salt dome. Laboratory test conditions included hydrostatic consolidation of jacketed granular salt with varying conditions of confining isochoric stress to 38 MPa, temperature to 250 °C, moisture additions of 1% by weight, time duration, and vented and non-vented states. Resultant porosities ranged between 1% and 22%. Optical and scanning electron microscopic techniques were used to ascertain consolidation mechanisms. From these investigations, samples with 1% added moisture or unvented during consolidation, exhibit clear pressure solution processes with tightly cohered grain boundaries and occluded fluid pores. Samples with only natural moisture content consolidated by a combination of brittle, cataclastic, and crystal plastic deformation. Recrystallization at 250 °C irrespective of moisture conditions was also observed. The range and variability of conditions applied in this study, combined with the techniques used to display microstructural features, are unique, and provide insight into an important area of governing deformation mechanism(s) occurring within salt repository applications.

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This project plan gives a high-level description of the US Department of Energy Office of Nuclear Energy (DOE-NE) Spent Fuel and Waste Disposition (SFWD) campaign in situ borehole heater test project being planned for the Waste Isolation Pilot Plant (WIPP) site This plan provides an overview of the schedule and responsibilities of the parties involved. This project is a collaborative effort by Sandia, Los Alamos, and Lawrence Berkeley National Laboratories to execute a series of small-diameter borehole heater tests in salt for the DOE-NE SFWD campaign. Design of a heater test in salt at WIPP has evolved over several years. The current design was completed in fiscal year 2017 (FY17), an equipment shakedown experiment is underway in April FY18, and the test implementation will begin in summer of FY18. The project comprises a suite of modular tests, which consist of a group of nearby boreholes in the wall of drifts at WIPP. Each test is centered around a packer-isolated heated borehole (5" diameter) containing equipment for water-vapor collection and brine sampling, surrounded by smaller-diameter (2" diameter) satellite observation boreholes. Observation boreholes will contain temperature sensors, tracer release points, electrical resistivity tomography (ERT) sensors, fiber optic sensing, and acoustic emission (AE) measurements, and sonic velocity sources and sensors. These satellite boreholes will also be used for plugging/sealing tests. The first two tests to be implemented will have the packer-isolated borehole heated to 120°C, with one observation borehole used to monitor changes. Follow-on tests will be designed using information gathered from the first two tests, will be conducted at other temperatures, will use multiple observation boreholes, and may include other measurement types and test designs.

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Molecular structures of kerogen control hydrocarbon production in unconventional reservoirs. Significant progress has been made in developing model representations of various kerogen structures. These models have been widely used for the prediction of gas adsorption and migration in shale matrix. However, using density functional perturbation theory (DFPT) calculations and vibrational spectroscopic measurements, we here show that a large gap may still remain between the existing model representations and actual kerogen structures, therefore calling for new model development. Using DFPT, we calculated Fourier transform infrared (FTIR) spectra for six most widely used kerogen structure models. The computed spectra were then systematically compared to the FTIR absorption spectra collected for kerogen samples isolated from Mancos, Woodford and Marcellus formations representing a wide range of kerogen origin and maturation conditions. Limited agreement between the model predictions and the measurements highlights that the existing kerogen models may still miss some key features in structural representation. A combination of DFPT calculations with spectroscopic measurements may provide a useful diagnostic tool for assessing the adequacy of a proposed structural model as well as for future model development. This approach may eventually help develop comprehensive infrared (IR)-fingerprints for tracing kerogen evolution.

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This report is a summary of the international collaboration and laboratory work funded by the US Department of Energy Office of Nuclear Energy Spent Fuel and Waste Science & Technology (SFWST) as part of the Sandia National Laboratories Salt R&D work package. This report satisfies milestone levelfour milestone M4SF-17SN010303014. Several stand-alone sections make up this summary report, each completed by the participants. The first two sections discuss international collaborations on geomechanical benchmarking exercises (WEIMOS) and bedded salt investigations (KOSINA), while the last three sections discuss laboratory work conducted on brucite solubility in brine, dissolution of borosilicate glass into brine, and partitioning of fission products into salt phases.

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