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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,369 records · Page 76
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Applications Using the Advanced Simulation Capability for Environmental Management Tool-set - 16335

The Office of Soil and Groundwater of the U.S. Department of Energy (DOE) Office of Environmental Management (EM) developed the Advanced Simulation Capability for Environmental Management (ASCEM). The ASCEM tool-sets can be used for making informed choices in uncertain and complex environments, where cost-benefits of environmental impacts and human health need to be considered. The deployments and demonstrations show how ASCEM provides a unified framework that facilitates efficient modeling and analyses to address costs and benefits of engineering and remediation decisions: - Evaluation of engineered remediation and monitoring strategies at the Savannah River Site (SRS) F-Area in collaboration with the Office of Soil and Groundwater Remediation, Attenuation-Based Remedies in the Subsurface Applied Field Research Initiative; - Assessment of performance assessment issues and waste tank closure at SRS; - Evaluation of alternative conceptual models for the deep vadose zone at the Hanford Site, supporting waste tank closure. The ASCEM tool-sets enable computationally efficient representations of the complex subsurface systems, including fractured and faulted volcanic and carbonate aquifers, a very deep water table, and multiple contaminant sources. The applications demonstrate that deployment of the ASCEM tool-sets provides an opportunity to reduce conservatisms in modeling assessments and allows detailed investigation of alternative conceptual models. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2019

The Challenges of Repository Operation in an Existing Mine - 19339

A generally accepted principle related to long term management of radioactive waste/ spent fuel is the isolation in a geological repository. In Germany, the disposal operation of low-level waste (LLW) and intermediate-level waste (ILW) started in the Asse II mine in 1967 and in the former German Democratic Republic in the Morsleben repository in 1971. After the German reunification, the responsibility for the existing sites changed several times until the Bundesgesellschaft fuer Endlagerung (BGE) became new license holder for both sites in 2017. The BGE is responsible to carry out the operative tasks of searching for a high-level waste (HLW) repository, the planning and construction of the Konrad repository for the emplacement of low- and intermediate-level waste (LILW), the operation of the Asse II mine including the retrieval of the emplaced waste, and the preparation for the closure of the Morsleben repository. Nevertheless, the challenges of repository operation in an existing mine have not changed in all these years, as the regulatory framework is mainly written for Nuclear Power Plants (NPPs) and is difficult to adapt for a repository mine. In particular, conditions in a mine are substantially different from 'clean' above-ground nuclear installations. Dust due to mining activities, relatively high temperatures, and a corrosive atmosphere in a salt mine might be present. Therefore, the usability of the repository for several decades during the different operational phases, i.e. planning, construction, emplacement, and closure, can only be ensured by continuous maintenance. Furthermore, the atomic law is applicable for above-ground facilities and the mining law for mines of every description. The difficulty of geological repositories is to ensure that both laws are going to be applied above and below ground with no regulatory framework tailored especially for such sites. A special case is the Asse II mine where the mining law was applied from the very beginning, before the atomic law needed to be established later on and now requires the retrieval of the radioactive waste before decommissioning. In this presentation, similarities and differences in the legal framework of the repositories in the responsibility of BGE and some operational experiences throughout the years are described. This applies to the radiation protection regime, the excavation ratio, the host rock stability and the backfilling concepts of the mining areas. Further challenges arise from the demonstration of long term safety according to the state-of-the-art of science and technology for either existing repositories/ mines or those under construction or planned. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2015

Parametric behaviors of CLUBB in simulations of low clouds in the C ommunity A tmosphere M odel ( CAM )

Abstract In this study, we investigate the sensitivity of simulated low clouds to 14 selected tunable parameters of Cloud Layers Unified By Binormals (CLUBB), a higher‐order closure (HOC) scheme, and four parameters of the Zhang‐McFarlane (ZM) deep convection scheme in the Community Atmosphere Model version 5 (CAM5). A Quasi‐Monte Carlo (QMC) sampling approach is adopted to effectively explore the high‐dimensional parameter space and a generalized linear model is applied to study the responses of simulated cloud fields to tunable parameters. Our results show that the variance in simulated low‐cloud properties (cloud fraction and liquid water path) can be explained by the selected tunable parameters in two different ways: macrophysics itself and its interaction with microphysics. First, the parameters related to dynamic and thermodynamic turbulent structure and double Gaussian closure are found to be the most influential parameters for simulating low clouds. The spatial distributions of the parameter contributions show clear cloud‐regime dependence. Second, because of the coupling between cloud macrophysics and cloud microphysics, the coefficient of the dissipation term in the total water variance equation is influential. This parameter affects the variance of in‐cloud cloud water, which further influences microphysical process rates, such as autoconversion, and eventually low‐cloud fraction. This study improves understanding of HOC behavior associated with parameter uncertainties and provides valuable insights for the interaction of macrophysics and microphysics.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2015

Adsorptive uptake of water by semisolid secondary organic aerosols

Aerosol climate effects are intimately tied to interactions with water. Here we combine hygroscopicity measurements with direct observations about the phase of secondary organic aerosol (SOA) particles to show that water uptake by slightly oxygenated SOA is an adsorption–dominated process under subsaturated conditions, where low solubility inhibits water uptake until the humidity is high enough for dissolution to occur. This reconciles reported discrepancies in previous hygroscopicity closure studies. We demonstrate that the difference in SOA hygroscopic behavior in subsaturated and supersaturated conditions can lead to an effect up to about 30% in the direct aerosol forcing—highlighting the need to implement correct descriptions of these processes in atmospheric models. Furthermore, obtaining closure across the water saturation point is therefore a critical issue for accurate climate modeling.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2017

Sensitivity of the summertime tropical Atlantic precipitation distribution to convective parameterization and model resolution in ECHAM6

A realistic simulation of the tropical Atlantic precipitation distribution remains a challenge for atmospheric general circulation models, owing to their too coarse resolution that makes it necessary to parameterize convection. During boreal summer, models tend to underestimate the northward shift of the tropical Atlantic rain belt, leading to deficient precipitation over land and an anomalous precipitation maximum over the west Atlantic ocean. In this study, the model ECHAM6 is used to test the sensitivity of the precipitation biases to convective parameterization and horizontal resolution. Two sets of sensitivity experiments are performed. In the first set of experiments, modifications are applied to the convection scheme in order to investigate the relative roles of the trigger, entrainment, and closure formulations. In the second set, the model is run at high resolution with low-resolution boundary conditions in order to identify the relative contributions of a high-resolution atmosphere, orography, and surface. Results show that the dry bias over land in the model can be reduced by weakening the entrainment rate over land. Over ocean, it is found that the anomalous precipitation maximum occurs because of model choices that decrease the sensitivity of convection to the monsoon circulation in the east Atlantic. A reduction of the west Atlantic precipitation bias can be achieved by (i) using a moisture convergence closure, (ii) increasing the resolution of orography, or (iii) enhancing the production of deep convection in the east Atlantic. As a result, the biases over land and over ocean do not impact each other.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2017

Fracture hydromechanical response measured by fiber optic distributed acoustic sensing at milliHertz frequencies: Fracture Hydromechanics From DAS

A new method of measuring dynamic strain in boreholes was used to record fracture displacement in response to head oscillation. Fiber optic distributed acoustic sensing (DAS) was used to measure strain at mHz frequencies, rather than the Hz to kHz frequencies typical for seismic and acoustic monitoring. Fiber optic cable was mechanically coupled to the wall of a borehole drilled into fractured crystalline bedrock. Oscillating hydraulic signals were applied at a companion borehole 30 m away. The DAS instrument measured fracture displacement at frequencies of less than 1 mHz and amplitudes of less than 1 nm, in response to fluid pressure changes of less 20 Pa (2 mm H 2 O). Displacement was linearly related to the log of effective stress, a relationship typically explained by the effect of self-affine fracture roughness on fracture closure. These results imply that fracture roughness affects closure even when displacement is a million times smaller than the fracture aperture.

58 GEOSCIENCES↗
DOE OSTI2019

Reactivity of the Indenyl Radical (C 9 H 7 ) with Acetylene (C 2 H 2 ) and Vinylacetylene (C 4 H 4 )

The reactions of the indenyl radicals with acetylene (C 2 H 2 ) and vinylacetylene (C 4 H 4 ) is studied in a hot chemical reactor coupled to synchrotron based vacuum ultraviolet ionization mass spectrometry. These experimental results are combined with theory to reveal that the resonantly stabilized and thermodynamically most stable 1-indenyl radical (C 9 H 7 $^\bullet$) is always formed in the pyrolysis of 1-, 2-, 6-, and 7-bromoindenes at 1500 K. The 1-indenyl radical reacts with acetylene yielding 1-ethynylindene plus atomic hydrogen, rather than adding a second acetylene molecule and leading to ring closure and formation of fluorene as observed in other reaction mechanisms such as the hydrogen abstraction acetylene addition or hydrogen abstraction vinylacetylene addition pathways. While this reaction mechanism is analogous to the bimolecular reaction between the phenyl radical (C 6 H 5 $^\bullet$) and acetylene forming phenylacetylene (C 6 H 5 CCH), the 1-indenyl+acetylene→1-ethynylindene+hydrogen reaction is highly endoergic (114 kJ mol -1 ) and slow, contrary to the exoergic (-38 kJ mol -1 ) and faster phenyl+acetylene→phenylacetylene+hydrogen reaction. In a similar manner, no ring closure leading to fluorene formation was observed in the reaction of 1-indenyl radical with vinylacetylene. Finally, these experimental results are explained through rate constant calculations based on theoretically derived potential energy surfaces.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2015

Large-eddy and unsteady RANS simulations of a shock-accelerated heavy gas cylinder

Two-dimensional numerical simulations of the Richtmyer–Meshkov unstable “shock-jet” problem are conducted using both large-eddy simulation (LES) and unsteady Reynolds-averaged Navier–Stokes (URANS) approaches in an arbitrary Lagrangian–Eulerian hydrodynamics code. Turbulence statistics are extracted from LES by running an ensemble of simulations with multimode perturbations to the initial conditions. Detailed grid convergence studies are conducted, and LES results are found to agree well with both experiment and high-order simulations conducted by Shankar et al. (Phys Fluids 23, 024102, 2011). URANS results using a k–L approach are found to be highly sensitive to initialization of the turbulence lengthscale L and to the time at which L becomes resolved on the computational mesh. As a result, it is observed that a gradient diffusion closure for turbulent species flux is a poor approximation at early times, and a new closure based on the mass-flux velocity is proposed for low-Reynolds-number mixing.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Short-Term Oral Sorafenib for Therapy of Intratumoral Shunts of Hepatocellular Carcinoma to Enable Intraarterial Treatment

Introduction: Significant intratumoral shunts between tumor-supplying arteries and portal or liver veins are a contraindication for transarterial therapy of HCC because interventional treatment of these shunts is frequently insufficient. Sorafenib has anti-angiogenic effects and is indicated for palliative treatment of patients with HCC. Here, we report our experience with the use of sorafenib for the closure of intratumoral shunts in patients scheduled for transarterial therapy of HCC. Materials and Methods: Three patients with HCC, aged 65, 82 and 79 years, exhibited a significant intratumoral shunting from tumor artery to portal (n = 1) or liver veins (n = 2). In all cases, intratumoral shunting had already been suspected based on pre-interventional CT angiography, and DSA confirmed the shunt. Oral sorafenib (800 mg/day) was administered for at least four weeks, only and specifically to occlude the shunt. Hereafter, patients were re-evaluated by CT and DSA. Results: All patients tolerated the full prescribed dose for at least 4 weeks. In one case, therapy was prolonged with an adapted dose (400 mg/day) due to sorafenib-related hand–foot syndrome. After sorafenib treatment, CT and DSA confirmed a complete closure of intratumoral shunts for all patients. No tumor progression was observed. All three patients hereafter underwent successful transarterial treatment by TACE (n = 2) or TARE (n = 1) without complications. Progression-free survival according to mRECIST was 501, 397 and 599 days, respectively. Conclusion: Even short-term oral sorafenib seems to effectively close intratumoral shunts in patients with HCC and thus might enable transarterial treatment of these patients.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2016

Numerical and Experimental Studies of Particle Settling in Real Fracture Geometries

In this study, proppant is a vital component of hydraulic stimulation operations, improving conductivity by maintaining fracture aperture. While correct placement is a necessary part of ensuring that proppant performs efficiently, the transport behavior of proppant in natural rock fractures is poorly understood. In particular, as companies pursue new propping strategies involving new types of proppant, more accurate models of proppant behavior are needed to help guide their deployment. A major difficulty with simulating reservoir-scale proppant behavior is that continuum models traditionally used to represent large-scale slurry behavior loose applicability in fracture geometries. Particle transport models are often based on representative volumes that are at the same scale or larger than fractures found in hydraulic fracturing operations, making them inappropriate for modeling these types of flows. In the absence of a first-principles approach, empirical closure relations are needed. However, even such empirical closure relationships are difficult to derive without an accurate understanding of proppant behavior on the particle level. Thus, there is a need for experiments and simulations capable of probing phenomena at the sub-fracture scale. In this paper, we present results from experimental and numerical studies investigating proppant behavior at the sub-fracture level, in particular, the role of particle dispersion during proppant settling. In the experimental study, three-dimensional printing techniques are used to accurately reproduce the topology of a fractured Marcellus shale sample inside a particle-flow cell.

15 GEOTHERMAL ENERGY↗
DOE OSTI2018

Geomechanical Model Calibration Using Field Measurements for a Petroleum Reserve

A finite element numerical analysis model has been constructed that consists of a mesh that effectively captures the geometries of Bayou Choctaw (BC) Strategic Petroleum Reserve (SPR) site and multimechanism deformation (M-D) salt constitutive model using the daily data of actual wellhead pressure and oil–brine interface location. The salt creep rate is not uniform in the salt dome, and the creep test data for BC salt are limited. Therefore, the model calibration is necessary to simulate the geomechanical behavior of the salt dome. The cavern volumetric closures of SPR caverns calculated from CAVEMAN are used as the field baseline measurement. The structure factor, A 2 , and transient strain limit factor, K o , in the M-D constitutive model are used for the calibration. The value of A 2 , obtained experimentally from BC salt, and the value of K o , obtained from Waste Isolation Pilot Plant salt, are used for the baseline values. To adjust the magnitude of A 2 and K0, multiplication factors A 2 F and K o F are defined, respectively. The A 2 F and K0F values of the salt dome and salt drawdown skins surrounding each SPR cavern have been determined through a number of back analyses. The cavern volumetric closures calculated from this model correspond to the predictions from CAVEMAN for six SPR caverns. Therefore, this model is able to predict behaviors of the salt dome, caverns, caprock, and interbed layers. In conclusion, the geotechnical concerns associated with the BC site from this analysis will be explained in a follow-up paper.

02 PETROLEUM↗
DOE OSTI2018

Evaluating a Simple Fracturing Criterion for a Hydraulic Fracture Crossing Stress and Stiffness Contrasts

Hydraulic fracture height containment is a critical issue in the development of unconventional reservoirs. The extent of fracture height growth depends on a variety of factors, particularly stress and stiffness contrasts between adjacent layers. Accurate simulation of fracture growth and containment requires a reliable fracturing criterion. The virtual crack closure technique (VCCT) is a widely used method for computing energy release rate. However, it is based on the assumption that a small crack extension does not significantly alter the state of the crack tip, which is generally not the case when a fracture crosses strong stress and/or stiffness contrasts. In this work, we assess the applicability and accuracy of a modified virtual crack closure technique (MVCCT) for a fluid-driven fracture in breaking through interfaces with significant stress and/or stiffness contrasts, through comparisons with analytical and reference numerical solutions. Here, the results show that significant error could occur when the fracture tip is very near or at stress/stiffness interfaces. However, this error is localized to the interface and proves to be inconsequential to the predicted penetration depth into the rock layer beyond the interface. Finally, this study validates the applicability of MVCCT in 3D hydraulic fracturing simulation in strongly heterogeneous rock formations.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Modeling the Capacitive Deionization Process in Dual-Porosity Electrodes

In many areas of the world, there is a need to increase water availability. Capacitive deionization (CDI) is an electrochemical water treatment process that can be a viable alternative for treating water and for saving energy. A model is presented to simulate the CDI process in heterogeneous porous media comprising two different pore sizes. It is based on a theory for capacitive charging by ideally polarizable porous electrodes without Faradaic reactions or specific adsorption of ions. A two steps volume averaging technique is used to derive the averaged transport equations in the limit of thin electrical double layers. A one-equation model based on the principle of local equilibrium is derived. The constraints determining the range of application of the one-equation model are presented. The effective transport parameters for isotropic porous media are calculated solving the corresponding closure problems. The source terms that appear in the average equations are calculated using theoretical derivations. The global diffusivity is calculated by solving the closure problem.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2015

Compositional analysis of biomass reference materials: Results from an interlaboratory study

Biomass compositional methods are used to compare different lignocellulosic feedstocks, to measure component balances around unit operations and to determine process yields and therefore the economic viability of biomass-to-biofuel processes. Four biomass reference materials (RMs NIST 8491–8494) were prepared and characterized, via an interlaboratory comparison exercise in the early 1990s to evaluate biomass summative compositional methods, analysts, and laboratories. Having common, uniform, and stable biomass reference materials gives the opportunity to assess compositional data compared to other analysts, to other labs, and to a known compositional value. The expiration date for the original characterization of these RMs was reached and an effort to assess their stability and recharacterize the reference values for the remaining material using more current methods of analysis was initiated. We sent samples of the four biomass RMs to 11 academic, industrial, and government laboratories, familiar with sulfuric acid compositional methods, for recharacterization of the component reference values. In this work, we have used an expanded suite of analytical methods that are more appropriate for herbaceous feedstocks, to recharacterize the RMs’ compositions. We report the median values and the expanded uncertainty values for the four RMs on a dry-mass, whole-biomass basis. The original characterization data has been recalculated using median statistics to facilitate comparisons with this data. We found improved total component closures for three out of the four RMs compared to the original characterization, and the total component closures were near 100 %, which suggests that most components were accurately measured and little double counting occurred. Here, the major components were not statistically different in the recharacterization which suggests that the biomass materials are stable during storage and that additional components, not seen in the original characterization, were quantified here.

09 BIOMASS FUELS↗
DOE OSTI2022

Uncertainties in estimating global potential yields and their impacts for long-term modeling

Estimating realistic potential yields by crop type and region is challenging; such yields depend on both biophysical characteristics (e.g., soil characteristics, climate, etc.), and the crop management practices available in any site or region (e.g., mechanization, irrigation, crop cultivars). A broad body of literature has assessed potential yields for selected crops and regions, using several strategies. In this study we first analyze future potential yields of major crop types globally by two different estimation methods, one of which is based on historical observed yields (“Empirical”), while the other is based on biophysical conditions (“Simulated”). Potential yields by major crop and region are quite different between the two methods; in particular, Simulated potential yields are typically 200% higher than Empirical potential yields in tropical regions for major crops. Applying both of these potential yields in yield gap closure scenarios in a global agro-economic model, GCAM, the two estimates of future potential yields lead to very different outcomes for the agricultural sector globally. In the Simulated potential yield closure scenario, Africa, Asia, and South America see comparatively favorable outcomes for agricultural sustainability over time: low land use change emissions, low crop prices, and high levels of self-sufficiency. In contrast, the Empirical potential yield scenario is characterized by a heavy reliance on production and exports in temperate regions that currently practice industrial agriculture. At the global level, this scenario has comparatively high crop commodity prices, and more land allocated to crop production (and associated land use change emissions) than either the baseline or Simulated potential yield scenarios. This study highlights the importance of the choice of methods of estimating potential yields for agro-economic modeling.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2024

Comprehensive characterization of the irradiation effects of glassy carbon

Carbon materials have become increasingly diverse, finding applications in high-temperature and high-radiation environments. Glassy carbon, an allotrope known for its exceptional chemical inertness and desirable mechanical properties. However, understanding neutron irradiation effects in glassy carbon has proven challenging, primarily because of its unique nanopore structure. Here, this study presents a highly detailed microstructural characterization investigation of neutron-induced changes in glassy carbon, revealing how changes in nanopore structure and crystallinity impact the irradiation-induced shrinkage. Aberration-corrected scanning transmission electron microscopy (STEM) reveals pore closure that leads to material densification in the irradiated samples. Dimensional analysis combined with comparison to historical data suggest significant length shrinkage to occur. Neutron and in situ electron irradiation experiments suggest that glassy carbon transforms into so-called carbon onions, supporting the concept of shrinkage saturation. Investigating irradiation temperature effects using STEM, electron energy loss spectroscopy, x-ray diffraction, and Raman spectroscopy revealed partial amorphization at 210 °C–230 °C and preserved order in glassy carbon at 860 °C, coinciding with pore closure. Thermal property measurements were also conducted to assess the effects of densification and other changes in the atomic structure of glassy carbon. The results of this study have broad implications in the deployment of glassy carbon to nuclear environments, based around the observed changes in the thermal properties, and demonstrates the operational window for the onset of densification.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Newton-Krylov method in solving drift-flux two-phase flow problems for both pre-CHF and post-CHF conditions at steady state

Furthermore, this paper presents numerical simulations of two-phase flow heat transfer for both pre-CHF and post-CHF conditions typical in light water nuclear reactors. The conjugate heat transfer problem is modeled with one-dimensional drift-flux two-phase flow model for coolant flow and two-dimensional heat conduction equation in solid walls. Fully implicit time integration schemes were employed, and the resulted non-linear equations were solved with a Newton-Krylov method. For the drift-flux two-phase flow model, the EPRI drift-flux closure correlation is used to model the relative motion between the two phases. Additional closure correlations were adopted from REALP5-3D to determine two-phase flow regime, wall boiling heat and mass transfer, interfacial heat and mass transfer, and two-phase flow frictional pressure drop. Three sets of experiments were used for code validation, including Bartolomei subcooled flow boiling in vertical pipes, FRIGG boiling tests in vertical bundles, and Bennett heated tube tests. RELAP5-3D simulation results were also provided to perform code-to-code benchmark. Overall, numerical results of this work showed good agreements with both experimental data and RELAP5-3D simulation results. Discrepancy between them were also identified in post-CHF region, which suggests necessary further improvement.

42 ENGINEERING↗
DOE OSTI2015

Reaction and diffusion at the reservoir/shale interface during CO 2 storage: Impact of geochemical kinetics

Here we use a reactive diffusion model to investigate what happens to CO 2 injected into a subsurface sandstone reservoir capped by a chlorite- and illite-containing shale seal. The calculations simulate reaction and transport of supercritical (SC) CO 2 at 348.15 K and 30 MPa up to 20,000 a. Given the low shale porosity (5%), chemical reactions mostly occurred in the sandstone for the first 2000 a with some precipitation at the ss/sh interface. From 2000 to 4000 a, ankerite, dolomite and illite began replacing Mg–Fe chlorite at the sandstone/shale interface. Transformation of chlorite to ankerite is the dominant reaction occluding the shale porosity in most simulations: from 4000 to 7500 a, this carbonation seals the reservoir and terminates reaction. Overall, the carbonates (calcite, ankerite, dolomite), chlorite and goethite all remain close to local chemical equilibrium with brine. Quartz is almost inert from the point of its dissolution/precipitation. However, the rate of quartz reaction controls the long-term decline in aqueous silica activity and its evolution toward equilibrium. The reactions of feldspars and clays depend strongly on their reaction rate constants (microcline is closer to local equilibrium than albite). The timing of porosity occlusion mostly therefore depends on the kinetic constants of kaolinite and illite. For example, an increase in the kaolinite kinetic constant by 0.25 logarithmic units hastened porosity closure by 4300 a. The earliest simulated closure of porosity occurred at approximately 108 a for simulations designed as sensitivity tests for the rate constants. These simulations also emphasize that the rate of CO 2 immobilization as aqueous bicarbonate (solubility trapping) or as carbonate minerals (mineral trapping) in sandstone reservoirs depends upon reaction kinetics – but the relative fraction of each trapped CO 2 species only depends upon the initial chemical composition of the host sandstone. For example, at the point of porosity occlusion the fraction of bicarbonate remaining in solution depends upon the initial Na and K content in the host rock but the fraction of carbonate mineralization depends only on the Ca, Mg, Fe content. Since ankerite is the dominant mineral that occludes porosity, the dissolved concentration of ferrous iron is also an important parameter. Finally, future efforts should focus on cross-comparisons and ground-truthing of simulations made for standard case studies as well as laboratory measurements of the reactivities of clay minerals.

58 GEOSCIENCES↗