Petrologic and petrophysical evaluation of the Dallas Center Structure, Iowa, for compressed air energy storage in the Mount Simon Sandstone.

The Iowa Stored Energy Plant Agency selected a geologic structure at Dallas Center, Iowa, for evaluation of subsurface compressed air energy storage. The site was rejected due to lower-than-expected and heterogeneous permeability of the target reservoir, lower-than-desired porosity, and small reservoir volume. In an initial feasibility study, permeability and porosity distributions of flow units for the nearby Redfield gas storage field were applied as analogue values for numerical modeling of the Dallas Center Structure. These reservoir data, coupled with an optimistic reservoir volume, produced favorable results. However, it was determined that the Dallas Center Structure cannot be simplified to four zones of high, uniform permeabilities. Updated modeling using field and core data for the site provided unfavorable results for air fill-up. This report presents Sandia National Laboratories' petrologic and petrophysical analysis of the Dallas Center Structure that aids in understanding why the site was not suitable for gas storage

Shale disposal of U.S. high-level radioactive waste.

Approved for public release; further dissemination unlimited. Issued by Sandia National Laboratories, operated for the United States Department of Energy by Sandia Corporation. NOTICE: Neither the United States Government, nor any agency thereof, nor any of their employees, nor any of their contractors, subcontractors, or their employees, make any warranty, express or implied, or assume any legal liability or responsibility for the accuracy, completeness, or usefulness of any information, apparatus, product, or process disclosed, or represent that its use would not infringe privately owned rights. Reference herein to any specific commercial product, process, or service by trade name, trademark, manufacturer, or otherwise, does not necessarily constitute or imply its endorsement, recommendation, or favoring by the United States Government, any agency thereof, or any of their contractors or subcontractors. The views and opinions expressed herein do not necessarily state or reflect those of the United States Government, any agency thereof, or any of their contractors. Printed in the United States of America. This report has been reproduced directly from the best available copy

Nuclear Energy Advanced Modeling and Simulation (NEAMS) waste Integrated Performance and Safety Codes (IPSC) : gap analysis for high fidelity and performance assessment code development.

This report describes a gap analysis performed in the process of developing the Waste Integrated Performance and Safety Codes (IPSC) in support of the U.S. Department of Energy (DOE) Office of Nuclear Energy Advanced Modeling and Simulation (NEAMS) Campaign. The goal of the Waste IPSC is to develop an integrated suite of computational modeling and simulation capabilities to quantitatively assess the long-term performance of waste forms in the engineered and geologic environments of a radioactive waste storage or disposal system. The Waste IPSC will provide this simulation capability (1) for a range of disposal concepts, waste form types, engineered repository designs, and geologic settings, (2) for a range of time scales and distances, (3) with appropriate consideration of the inherent uncertainties, and (4) in accordance with rigorous verification, validation, and software quality requirements. The gap analyses documented in this report were are performed during an initial gap analysis to identify candidate codes and tools to support the development and integration of the Waste IPSC, and during follow-on activities that delved into more detailed assessments of the various codes that were acquired, studied, and tested. The current Waste IPSC strategy is to acquire and integrate the necessary Waste IPSC capabilities wherever feasible, and develop only those capabilities that cannot be acquired or suitably integrated, verified, or validated. The gap analysis indicates that significant capabilities may already exist in the existing THC codes although there is no single code able to fully account for all physical and chemical processes involved in a waste disposal system. Large gaps exist in modeling chemical processes and their couplings with other processes. The coupling of chemical processes with flow transport and mechanical deformation remains challenging. The data for extreme environments (e.g., for elevated temperature and high ionic strength media) that are needed for repository modeling are severely lacking. In addition, most of existing reactive transport codes were developed for non-radioactive contaminants, and they need to be adapted to account for radionuclide decay and in-growth. The accessibility to the source codes is generally limited. Because the problems of interest for the Waste IPSC are likely to result in relatively large computational models, a compact memory-usage footprint and a fast/robust solution procedure will be needed. A robust massively parallel processing (MPP) capability will also be required to provide reasonable turnaround times on the analyses that will be performed with the code. A performance assessment (PA) calculation for a waste disposal system generally requires a large number (hundreds to thousands) of model simulations to quantify the effect of model parameter uncertainties on the predicted repository performance. A set of codes for a PA calculation must be sufficiently robust and fast in terms of code execution. A PA system as a whole must be able to provide multiple alternative models for a specific set of physical/chemical processes, so that the users can choose various levels of modeling complexity based on their modeling needs. This requires PA codes, preferably, to be highly modularized. Most of the existing codes have difficulties meeting these requirements. Based on the gap analysis results, we have made the following recommendations for the code selection and code development for the NEAMS waste IPSC: (1) build fully coupled high-fidelity THCMBR codes using the existing SIERRA codes (e.g., ARIA and ADAGIO) and platform, (2) use DAKOTA to build an enhanced performance assessment system (EPAS), and build a modular code architecture and key code modules for performance assessments. The key chemical calculation modules will be built by expanding the existing CANTERA capabilities as well as by extracting useful components from other existing codes

Computational thermal, chemical, fluid, and solid mechanics for geosystems management.

This document summarizes research performed under the SNL LDRD entitled - Computational Mechanics for Geosystems Management to Support the Energy and Natural Resources Mission. The main accomplishment was development of a foundational SNL capability for computational thermal, chemical, fluid, and solid mechanics analysis of geosystems. The code was developed within the SNL Sierra software system. This report summarizes the capabilities of the simulation code and the supporting research and development conducted under this LDRD. The main goal of this project was the development of a foundational capability for coupled thermal, hydrological, mechanical, chemical (THMC) simulation of heterogeneous geosystems utilizing massively parallel processing. To solve these complex issues, this project integrated research in numerical mathematics and algorithms for chemically reactive multiphase systems with computer science research in adaptive coupled solution control and framework architecture. This report summarizes and demonstrates the capabilities that were developed together with the supporting research underlying the models. Key accomplishments are: (1) General capability for modeling nonisothermal, multiphase, multicomponent flow in heterogeneous porous geologic materials; (2) General capability to model multiphase reactive transport of species in heterogeneous porous media; (3) Constitutive models for describing real, general geomaterials under multiphase conditions utilizing laboratory data; (4) General capability to couple nonisothermal reactive flow with geomechanics (THMC); (5) Phase behavior thermodynamics for the CO2-H2O-NaCl system. General implementation enables modeling of other fluid mixtures. Adaptive look-up tables enable thermodynamic capability to other simulators; (6) Capability for statistical modeling of heterogeneity in geologic materials; and (7) Simulator utilizes unstructured grids on parallel processing computers

Effect of Oxidation Rate and Fe(II) State on Microbial Nitrate-Dependent Fe(III) Mineral Formation

A nitrate-dependent Fe(II)-oxidizing bacterium was isolated and used to evaluate whether Fe(II) chemical form or oxidation rate had an effect on the mineralogy of biogenic Fe(III) (hydr)oxides resulting from nitrate-dependent Fe(II) oxidation. The isolate (designated FW33AN) had 99% 16S rRNA sequence similarity to Klebsiella oxytoca. FW33AN produced Fe(III) (hydr)oxides by oxidation of soluble Fe(II) [Fe(II)(sol)] or FeS under nitrate-reducing conditions. Based on X-ray diffraction (XRD) analysis, Fe(III) (hydr)oxide produced by oxidation of FeS was shown to be amorphous, while oxidation of Fe(II)(sol) yielded goethite. The rate of Fe(II) oxidation was then manipulated by incubating various cell concentrations of FW33AN with Fe(II)(sol) and nitrate. Characterization of products revealed that as Fe(II) oxidation rates slowed, a stronger goethite signal was observed by XRD and a larger proportion of Fe(III) was in the crystalline fraction. Since the mineralogy of Fe(III) (hydr)oxides may control the extent of subsequent Fe(III) reduction, the variables we identify here may have an effect on the biogeochemical cycling of Fe in anoxic ecosystems

Development and deployment of constitutive softening routines in Eulerian hydrocodes.

The state of the art in failure modeling enables assessment of crack nucleation, propagation, and progression to fragmentation due to high velocity impact. Vulnerability assessments suggest a need to track material behavior through failure, to the point of fragmentation and beyond. This eld of research is particularly challenging for structures made of porous quasi-brittle materials, such as ceramics used in modern armor systems, due to the complex material response when loading exceeds the quasi-brittle material's elastic limit. Further complications arise when incorporating the quasi-brittle material response in multi-material Eulerian hydrocode simulations. In this report, recent e orts in coupling a ceramic materials response in the post-failure regime with an Eulerian hydro code are described. Material behavior is modeled by the Kayenta material model [2]and Alegra as the host nite element code [14]. Kayenta, a three invariant phenomenological plasticity model originally developed for modeling the stress response of geologic materials, has in recent years been used with some success in the modeling of ceramic and other quasi-brittle materials to high velocity impact. Due to the granular nature of ceramic materials, Kayenta allows for signi cant pressures to develop due to dilatant plastic ow, even in shear dominated loading where traditional equations of state predict little or no pressure response. When a material's ability to carry further load is compromised, Kayenta allows the material's strength and sti ness to progressively degrade through the evolution of damage to the point of material failure. As material dilatation and damage progress, accommodations are made within Alegra to treat in a consistent manner the evolving state

Development and deployment of constitutive softening routines in Eulerian hydrocodes.

The state of the art in failure modeling enables assessment of crack nucleation, propagation, and progression to fragmentation due to high velocity impact. Vulnerability assessments suggest a need to track material behavior through failure, to the point of fragmentation and beyond. This eld of research is particularly challenging for structures made of porous quasi-brittle materials, such as ceramics used in modern armor systems, due to the complex material response when loading exceeds the quasi-brittle material's elastic limit. Further complications arise when incorporating the quasi-brittle material response in multi-material Eulerian hydrocode simulations. In this report, recent e orts in coupling a ceramic materials response in the post-failure regime with an Eulerian hydro code are described. Material behavior is modeled by the Kayenta material model [2]and Alegra as the host nite element code [14]. Kayenta, a three invariant phenomenological plasticity model originally developed for modeling the stress response of geologic materials, has in recent years been used with some success in the modeling of ceramic and other quasi-brittle materials to high velocity impact. Due to the granular nature of ceramic materials, Kayenta allows for signi cant pressures to develop due to dilatant plastic ow, even in shear dominated loading where traditional equations of state predict little or no pressure response. When a material's ability to carry further load is compromised, Kayenta allows the material's strength and sti ness to progressively degrade through the evolution of damage to the point of material failure. As material dilatation and damage progress, accommodations are made within Alegra to treat in a consistent manner the evolving state

Petrologic and petrophysical evaluation of the Dallas Center Structure, Iowa, for compressed air energy storage in the Mount Simon Sandstone.

The Iowa Stored Energy Plant Agency selected a geologic structure at Dallas Center, Iowa, for evaluation of subsurface compressed air energy storage. The site was rejected due to lower-than-expected and heterogeneous permeability of the target reservoir, lower-than-desired porosity, and small reservoir volume. In an initial feasibility study, permeability and porosity distributions of flow units for the nearby Redfield gas storage field were applied as analogue values for numerical modeling of the Dallas Center Structure. These reservoir data, coupled with an optimistic reservoir volume, produced favorable results. However, it was determined that the Dallas Center Structure cannot be simplified to four zones of high, uniform permeabilities. Updated modeling using field and core data for the site provided unfavorable results for air fill-up. This report presents Sandia National Laboratories' petrologic and petrophysical analysis of the Dallas Center Structure that aids in understanding why the site was not suitable for gas storage

Dissolution of quartz, albite, and orthoclase in H2O-saturated haplogranitic melt at 800C and 200 MPa: diffusive transport properties of granitic melts at crustal anatectic conditions.

24 pages, 14 figures, 6 tables.We have conducted experiments on dissolution of quartz, albite, orthoclase, and corundum into H2O-saturated haplogranite melt at 800 C and 200 MPa over a duration of 120–1488 h with the aim of ascertaining the diffusive transport properties of granitic melts at crustal anatectic temperatures. Cylinders of anhydrous starting glass and a single mineral phase (quartz or feldspar) were juxtaposed along flat and polished surfaces inside gold or platinum capsules with 10 wt % added H2O. Concentration profiles in glass (quenched melt) perpendicular to the mineral–glass interfaces and comparison with relevant phase diagrams suggest that melts at the interface are saturated in the dissolving phases after 384 h, and with longer durations the concentration profiles are controlled only by diffusion of components in the melt. The evolution of the concentration profiles with time indicates that uncoupled diffusion in the melt takes place along the following four linearly independent directions in oxide composition space: SiO2, Na2O, and K2O axes (Si-, Na-, and K-eigenvectors, respectively), and a direction between the Al2O3, Na2O, and K2O axes (Al-eigenvector), such that the Al/Na molar ratio is equal to that of the bulk melt and the Al/(Na þ K) molar ratio is equal to the equilibrium ASI (¼ mol. Al2O3/[Na2O þ K2O]) of the melt. Experiments in which a glass cylinder was sandwiched between two mineral cylinders—quartz and albite, quartz and K-feldspar, or albite and corundum—tested the validity of the inferred directions of uncoupled diffusion and explored longrange chemical communication in the melt via chemical potential gradients. The application of available solutions to the diffusion equations for the experimental quartz and feldspar dissolution data provides diffusivities along the directions of the Si-eigenvector and Al-eigenvector of (2 0–2 8) · 10 15 m2/s and (0 6–2 4) · 10 14 m2/s, respectively. Minimum diffusivities of alkalis [ (3–9) · 10 11 m2/s] are orders of magnitude greater than the tetrahedral components of the melt. The information provided here determines the rate at which crustal anatexis can occur when sufficient heat is supplied and diffusion is the only mass transport (mixing) process in the melt. The calculated diffusivities imply that a quartzo-feldspathic source rock with initial grain size of 2–3 mm undergoing hydrostatic, H2O-saturated melting at 800 C (infinite heat supply) could produce 20–30 vol. % of homogeneous melt in less than 1–10 years. Slower diffusion in H2O-undersaturated melts will increase this time frame.Support for this research was provided by National Science Foundation grants EAR-990165, INT-9603199, EAR-9618867, EAR-9625517, EAR-9404658, and a postdoctoral grant to A.A.V. from the Universidad de Granada, Spain. The Electron Microprobe Laboratory at the University of Oklahoma was created with US DOE grant DE-FG22-87FE1146 and upgraded with NSF grant EAR-9404658 and support from the University of Oklahoma Office of Research Administration. We thank Don Baker, Alberto Patin˜o Douce, Dennis Geist and an anonymous referee for thorough reviews that improved greatly the consistency and clarity of the manuscript.Peer reviewe