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At least 865 records · Page 48
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

The effect of composition, temperature and pressure on the oxidation state and coordination environment of copper in silicate melts

Copper is a redox variable element that may occur as Cu 0 , Cu + , and Cu 2+ in the Earth’s crust. The oxidation state will affect its partitioning between coexisting minerals, melts and fluids and hence its behaviour in magmatic processes. Copper bearing silicate glasses were quenched from melts with 23 synthetic compositions (19 CaO-Na 2 O-MgO-Al 2 O 3 -SiO 2 (CNMAS), two “granites” containing K 2 O ± H 2 O, and Fe-bearing “MORB” and “andesite”) equilibrated at oxygen fugacities (fO 2 ), expressed in log units relative to the fayalite-magnetite-quartz (FMQ) buffer, ranging from −0.7 to 14, temperatures from 900 to 1500 °C and pressures from 0 to 2.5 GPa. Cu K-edge X-ray absorption near edge structure (XANES) spectra were recorded from the glasses and a pre-edge feature in the XANES spectra was found to scale with the proportion of Cu + . Cu + /ΣCu (where ΣCu = Cu + + Cu 2+ ) was quantified by fitting the intensity of the pre-edge feature as a function of fO 2 to the thermodynamically expected relationship. Cu + /ΣCu was found to only weakly depend on melt composition, with more basic melts (e.g., basalts rather than granites) preferentially stabilising Cu 2+ . Increasing temperature stabilises Cu + , while increasing pressure had little effect on Cu + /ΣCu in CNMAS melts but preferentially stabilised Cu 2+ in granite melts. Cu + /ΣCu can be predicted in silicate melts by the empirical equation: log(Cu 2+ /Cu + ) = 0.25(ΔFMQ + 8.58 − 25050/T + 940P/T – 0.02P) − 4.73 + 5400/T + 1.99Λ + (280P – 90P2) where T is temperature in K, P is pressure in GPa and is the optical basicity of the composition. The effects of fO 2 , melt composition, temperature and pressure on Cu + /ΣCu indicate that Cu + will be the dominant oxidation state in terrestrial silicate melts (e.g., Cu + /ΣCu = 99% in an andesitic melt at 900 °C, 1 GPa and ΔFMQ = 1). The electron exchange reaction Cu 2+ + Fe 2+ → Cu + + Fe 3+ occurs on cooling and, given the abundance of Fe in natural melts, the oxidation state of Cu in natural glasses is unlikely to correspond to that in the original melt.

Copper↗
DOE OSTI2026

The solubility of ErPO 4 and Er speciation in hydrothermal fluids at varying pH and salinity between 350 and 450 °C

The rare earth elements (REE) are important for the green-energy transition and can be incorporated into the REE phosphates, such as xenotime-(Y), which also hosts heavy REE (Tb– Lu). Xenotime-(Y) is a common accessory mineral in metamorphic rocks and a range of mineral deposits where it controls the mobility of heavy REE, however, the impact of high temperature aqueous fluids on the behavior of heavy REE is largely unknown. Thermodynamic modeling can be utilized as a tool to predict the mobility of REE in hydrothermal aqueous fluids, but must be supported by accurate experimental data. Here, we measured the solubility of endmember synthetic xenotime-structured ErPO4 in NaCl-HCl-NaOH-bearing aqueous solutions at 350 °C and water vapor saturation pressure, at 400 and at 450 °C and 500 bar using batch-type Inconel reactors. Erbium speciation was investigated as a function of pH from 2.8 to 8, where Er chloride species are predominant at acidic conditions (pH <3) and Er hydroxyl complexes are predominant at near- neutral to alkaline conditions (pH >3). At pH 7–9, the measured ErPO 4 solubility (-9.8 to -7.5 log m Er ) is up to 2.5 orders of magnitude lower than thermodynamic predictions (-9.4 to -6.7 log m Er ) using existing thermodynamic databases. At pH 2–3, the predicted ErPO 4 solubility is ~0.5 orders of magnitude higher at 350 °C and ~1 order of magnitude lower at 450 °C compared to experimentally measured Er concentrations. The thermodynamic properties of aqueous Er species were therefore revised in this study. The partial molal Gibbs energy of formation (Δ f G 0 T,P ) for aqueous Er hydroxyl and chloride species are optimized using GEMSFITS and the logarithmic formation constants (logβ n ( Cl,OH) ) were derived at each experimental temperature and pressure. The updated thermodynamic properties for Er hydroxyl species (Er(OH) +2 , Er(OH) 2 + , and Er(OH) 3 0 ) show that their stability shifts to more acidic conditions at and below 400 °C. The Er chloride species (ErCl +2 and ErCl 2 + ) show increased stability compared to Er hydroxyl species at temperatures of 450 °C and 0.01 mol/kg NaCl. The updated thermodynamic properties are implemented into the GEM-Selektor modeling package to investigate the mobility of Er in saline hydrothermal fluids in equilibrium with alkaline rocks. Importantly, the updated properties for Er hydroxyl species result in low Er solubility at rock equilibrated pH conditions due to an expanded hydroxyl predominance zone, but lower aqueous complex stability overall, whereas previous models suggest greater stability for aqueous Er species. Furthermore, ErPO 4 solubility increases with decreasing temperature due to the deprotonation of HCl, which increases the acidity of hydrothermal fluids and the availability of Cl - to complex with the REE. These simulations highlight how fluid-rock reaction and temperature affect the mobility of REE in hydrothermal ore-forming systems.

58 GEOSCIENCES↗
DOE OSTI2021

A comprehensive analysis of transient pressure and rate data from CO 2 storage projects in a depleted pinnacle reef oil field complex, Michigan, USA

Pressure and rate data are commonly recorded as part of a basic monitoring program in CCS projects. This paper discusses the application of multiple analytical techniques to interpret pressure and rate transient data from CO 2 injection and storage operations. The techniques of interest, i.e., injection-falloff analysis, injectivity/productivity index analysis and pressure pulse arrival time analysis, are commonly used in the oil and gas industry to assess reservoir properties, but not well known in the CCS literature (especially the last two). Injection-falloff analysis involves log-log pressure derivative plotting for the falloff data and history-matching of the entire injection-falloff sequence to determine permeability. In the injectivity/productivity index analysis, rate-normalized pressure buildup is plotted against material balance time or ratio of cumulative injection to injection rate to determine the injectivity index (ratio of injection rate to stabilized pressure buildup) which can be related to the permeability-thickness product. The arrival time analysis identifies the arrival of a pressure disturbance (~0.1 psi change from ambient) to determine the hydraulic diffusivity from which permeability can be estimated. The applicability of these techniques is demonstrated via illustrative examples from multiple wells in different pinnacle carbonate reefs undergoing CO 2 -EOR in Northern Michigan. The paper ends with a discussion of the relative merits of each interpretive technique, as well as recommendations that could be useful for other field projects.

42 ENGINEERING↗
DOE OSTI2023

A direct numerical simulation study for confined non-isothermal jet impingement at moderate nozzle-to-plate distances: Capturing jet-to-ambient density effects

A direct numerical simulation (DNS) campaign is deployed for a series of confined downward oriented, non-isothermal turbulent impinging jet configurations. A baseline Reynolds number of 9960 is obtained through a precursor DNS pipe flow simulation (Re τ = 505). Three jet temperature configurations (confinement height to nozzle diameter of three) enter a cylindrical domain that share ambient and impingement plate temperatures (298.15 K). The range of jet temperatures are crafted such that the ratio of inlet to ambient density varies from unity to 0.52, showcasing the effect of density disparity on flow characteristics such as core collapse, radial mixing of momentum and energy, near-wall stagnation behavior, wall-jet profiles, and large-scale vortical structures. Surface quantities provided include mean radial heat flux and wall-shear stress profiles, and heat flux histograms at select radial stations. Results showcase increased radial normal stresses for higher temperature jets that support increased mixing, resulting in large-scale recirculation structures that are smaller, while retaining similar normalized radial wall profiles for shear stress, heat flux and pressure. Furthermore, radial plots for wall shear stress and Nusselt number showcase strong radial decay as compared to previous configurations that share similar jet and ambient temperatures. For the 373.15 K case, a Gaussian-like histogram for heat fluxes at the impingement plate transitions to a log-normal profile as radial distances increase. In contrast, the 573.15 K configuration displays a bi-modal heat flux characteristic at the impingement plate, and in similar manner to the moderate temperature counterpart, transitions to a log-normal profile at larger radial distances.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2016

Prospective Randomized Trial of Prone Accelerated Intensity Modulated Breast Radiation Therapy With a Daily Versus Weekly Boost to the Tumor Bed

Purpose: To report the results of a prospective randomized trial comparing a daily versus weekly boost to the tumor cavity during the course of accelerated radiation to the breast with patients in the prone position. Methods and Materials: From 2009 to 2012, 400 patients with stage 0 to II breast cancer who had undergone segmental mastectomy participated in an institutional review board–approved trial testing prone breast radiation therapy to 40.5 Gy in 15 fractions 5 d/wk to the whole breast, after randomization to a concomitant daily boost to the tumor bed of 0.5 Gy, or a weekly boost of 2 Gy, on Friday. The present noninferiority trial tested the primary hypothesis that a weekly boost produced no more acute toxicity than did a daily boost. The recurrence-free survival was estimated for both treatment arms using the Kaplan-Meier method; the relative risk of recurrence or death was estimated, and the 2 arms were compared using the log-rank test. Results: At a median follow-up period of 45 months, no deaths related to breast cancer had occurred. The weekly boost regimen produced no more grade ≥2 acute toxicity than did the daily boost regimen (8.1% vs 10.4%; noninferiority Z = −2.52; P=.006). No statistically significant difference was found in the cumulative incidence of long-term fibrosis or telangiectasia of grade ≥2 between the 2 arms (log-rank P=.923). Two local and two distant recurrences developed in the daily treatment arm and three local and one distant developed in the weekly arm. The 4-year recurrence-free survival rate was not different between the 2 treatment arms (98% for both arms). Conclusions: A tumor bed boost delivered either daily or weekly was tolerated similarly during accelerated prone breast radiation therapy, with excellent control of disease and comparable cosmetic results.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2016

Prognostic Role of Pre–Radiation Therapy {sup 18}F-Fluorodeoxyglucose Positron Emission Tomography for Primary Mediastinal B-Cell Lymphomas Treated with R-CHOP or R-CHOP-Like Chemotherapy Plus Radiation

Purpose: To validate, in a monoinstitutional cohort with extended follow-up, that post–rituximab chemotherapy (R-CT) {sup 18}F-fluorodeoxyglucose positron emission tomography ({sup 18}FDG-PET) is a prognostic factor allowing discrimination of primary mediastinal B-cell lymphoma (PMBCL) patients at higher risk for progression after radiation therapy. Methods and Materials: We analyzed 51 patients, and {sup 18}FDG-PET scans were re-examined evaluating both the Deauville 5-point scale (D5PS) score and the standardized uptake value (SUV) of residual activity, if present. These parameters were then tested by univariate analysis for a potential correlation with progression-free survival (PFS) as the primary study endpoint. Results: Median follow-up time was 51 months (range, 9-153 months). After R-CT, D5PS score was 1 in 10 (19.6%), 2 in 11 (21.6%), 3 in 7 (13.8%), 4 in 17 (33.3%), and 5 in 6 patients (11.7%). Forty-three out of 51 patients (84.3%) had an SUV{sub max} ≤5, and 8 out of 51 (15.7%) had an SUV{sub max} ≥5. Overall, 6 patients experienced progression or relapse: 1 had a D5PS score 2 (with SUV{sub max} ≤5), and 5 had a D5PS score 5 (and SUV{sub max} ≥5). Patients with a D5PS score 5 showed significantly lower PFS rates versus all other scores (log-rank P<.001), as did patients with SUV{sub max} ≥5 when compared with those with SUV{sub max} ≤5 (log-rank P<.001). Conclusions: The present study confirmed the prognostic role of {sup 18}FDG-PET after R-CT, with patients with a D5PS score of 5 and/or an SUV{sub max} ≥5 being at high risk of progression/relapse after RT.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2016

The Effect of Biologically Effective Dose and Radiation Treatment Schedule on Overall Survival in Stage I Non-Small Cell Lung Cancer Patients Treated With Stereotactic Body Radiation Therapy

Purpose: To determine the effect of biologically effective dose (BED{sub 10}) and radiation treatment schedule on overall survival (OS) in patients with early-stage non-small cell lung cancer (NSCLC) undergoing stereotactic body radiation therapy (SBRT). Methods and Materials: Using data from 65 treatment centers in the United States, we retrospectively reviewed the records of T1-2 N0 NSCLC patients undergoing SBRT alone from 2006 to 2014. Biologically relevant covariates, including dose per fraction, number of fractions, and time between fractions, were used to quantify BED{sub 10} and radiation treatment schedule. The linear-quadratic equation was used to calculate BED{sub 10} and to generate a dichotomous dose variable of <105 Gy versus ≥105 Gy BED{sub 10}. The primary outcome was OS. We used the Kaplan-Meier method, the log–rank test, and Cox proportional hazards regression with propensity score matching to determine whether prescription BED{sub 10} was associated with OS. Results: We identified 747 patients who met inclusion criteria. The median BED{sub 10} was 132 Gy, and 59 (7.7%) had consecutive-day fractions. Median follow-up was 41 months, and 452 patients (60.5%) had died by the conclusion of the study. The 581 patients receiving ≥105 Gy BED{sub 10} had a median survival of 28 months, whereas the 166 patients receiving <105 Gy BED{sub 10} had a median survival of 22 months (log–rank, P=.01). Radiation treatment schedule was not a significant predictor of OS on univariable analysis. After adjusting for T stage, sex, tumor histology, and Eastern Cooperative Oncology Group performance status, BED{sub 10} ≥105 Gy versus <105 Gy remained significantly associated with improved OS (hazard ratio 0.78, 95% confidence interval 0.62-0.98, P=.03). Propensity score matching on imbalanced variables within high- and low-dose cohorts confirmed a survival benefit with higher prescription dose. Conclusions: We found that dose escalation to 105 Gy BED{sub 10} and beyond may improve survival in NSCLC patients treated with SBRT.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2017

Brachytherapy Improves Survival in Stage III Endometrial Cancer With Cervical Involvement

Purpose: To evaluate the survival benefit of adding vaginal brachytherapy (BT) to pelvic external beam radiation therapy (EBRT) in women with stage III endometrial cancer. Methods and Materials: The National Cancer Data Base was used to identify patients with stage III endometrial cancer from 2004 to 2013. Only women who received adjuvant EBRT were analyzed. Women were grouped according to receipt of BT. Logistic regression modeling was used to identify predictors of receiving BT. Log–rank statistics were used to compare survival outcomes. Cox proportional hazards modeling was used to evaluate the effect of BT on survival. A propensity score–matched analysis was also conducted among women with cervical involvement. Results: We evaluated 12,988 patients with stage III endometrial carcinoma, 39% of whom received EBRT plus BT. Women who received BT were more likely to have endocervical or cervical stromal involvement (odds ratios 2.03 and 1.77; P<.01, respectively). For patients receiving EBRT alone, the 5-year survival was 66% versus 69% with the addition of BT at 5 years (P<.01). Brachytherapy remained significantly predictive of decreased risk of death (hazard ratio 0.86; P<.01) on multivariate Cox regression. The addition of BT to EBRT did not affect survival among women without cervical involvement (P=.84). For women with endocervical or cervical stromal invasion, the addition of BT significantly improved survival (log–rank P<.01). Receipt of EBRT plus BT was associated with improved survival in women with positive and negative surgical margins, and receiving chemotherapy did not alter the benefit of BT. Propensity score–matched analysis results confirmed the benefit of BT among women with cervical involvement (hazard ratio 0.80; P=.01). Conclusions: In this population of women with stage III endometrial cancer the addition of BT to EBRT was associated with an improvement in survival for women with endocervical or cervical stromal invasion.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2020

Consequences of product inhibition in the quantification of kinetic parameters

While the potential for product inhibition in catalytic reactions is well known, the impact of neglected inhibition on measured kinetic parameters is often overlooked. The presence of product inhibition, most often caused by the competitive adsorption of products with reactants on catalytic active sites, is difficult to determine a priori for an arbitrary catalytic system. The significance of product inhibition relies on the concentration of the products, their adsorption thermodynamics on catalytically relevant sites, and process parameters such as temperature and pressure. When inhibition is significant, however, apparent activation energies and reaction orders vary from the differential-reactor apparent activation energy by a factor of 1/(1 - δ), where δ is the total inhibition order (e.g., the factor (1 - δ) = 1.6 for a system with product inhibition of -0.6 order). This is illustrated here with the kinetics of NO oxidation over Cu ion clusters (Cu x O y ) in Cu-SSZ-13, for which the product NO 2 inhibits the forward reaction. Furthermore, in the presence of inhibition, when only reactants are fed to a flow reactor or placed in a batch reactor, there is often no practical conversion that is low enough to guarantee differential behavior. Inclusion of products in the feed solves this problem, allowing accurate determination of kinetic parameters such as apparent reaction orders and activation energies. We also demonstrate that evaluation of the necessity of co-feeding products to assure measurement of differential-reactor data in a given catalytic system is straightforward from a plot of the log of the rate (or conversion) versus the log of the space time in a flow reactor or elapsed time in a batch reactor. We encourage inclusion of this test in all kinetic analyses that are reasonably approximated by power law rate expressions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Fractional modeling of viscoelasticity in 3D cerebral arteries and aneurysms

We develop efficient numerical methods for fractional order PDEs, and employ them to investigate viscoelastic constitutive laws for arterial wall mechanics. Recent simulations using one-dimensional models [1] have indicated that fractional order models may offer a more powerful alternative for modeling the arterial wall response, exhibiting reduced sensitivity to parametric uncertainties compared with the integer-calculus-based models. Here, we study three-dimensional (3D) fractional PDEs that naturally model the continuous relaxation properties of soft tissue, and for the first time employ them to simulate flow structure interactions for patient-specific brain aneurysms. To deal with the high memory requirements and in order to accelerate the numerical evaluation of hereditary integrals, we employ a fast convolution method [2] that reduces the memory cost to O(log(N)) and the computational complexity to O(N log(N)). Furthermore, we combine the fast convolution with high-order backward differentiation to achieve third-order time integration accuracy. We confirm that in 3D viscoelastic simulations, the integer order models strongly depends on the relaxation parameters, while the fractional order models are less sensitive. As an application to long-time simulations in complex geometries, we also apply the method to modeling fluid-structure interaction of a 3D patient-specific compliant cerebral artery with an aneurysm. Taken together, our findings demonstrate that fractional calculus can be employed effectively in modeling complex behavior of materials in realistic 3D time-dependent problems if properly designed efficient algorithms are employed to overcome the extra memory requirements and computational complexity associated with the non-local character of fractional derivatives.

Computer Science↗
DOE OSTI2018

An O(N logN) multi-layer boundary element method for direct computation of sound propagation in shallow water environments

Direct three-dimensional (3D) numerical simulations of acoustic fields in range-dependent shallow water environments remains a challenge due to environmental complexities and large computational cost.We develop an efficient 3D boundary element method (BEM) for shallow water acoustic propagation which utilizes a Pre-corrected Fast Fourier Transform (PFFT) approach to reduce the computational effort from O ( N 2~3 ) to O ( N log N ) where N is the total number of boundary unknowns. To account for inhomogeneous media, the method allows for arbitrary number of coupled multi-layer BEM sub-domains. With O ( N log N ) efficiency and the use of massively parallel high-performance computing platforms, we are able to conduct multi-layer 3D direct simulations of low-mid frequency acoustics over kilometer ranges. Furthermore we perform extensive validations of the method and provide two shallow water waveguide examples benchmarked against theoretical solutions. To illustrate the efficacy and usefulness of the PFFT-BEM method, we perform 3D large-scale direct simulations to assess the performance of two established canonical models: axisymmetric coupled mode model for 3D seamount; and Kirchhoff approximation and perturbation theory for 3D rough surface scattering.

42 ENGINEERING↗
DOE OSTI2019

A hierarchical butterfly LU preconditioner for two-dimensional electromagnetic scattering problems involving open surfaces

This paper introduces a hierarchical interpolative decomposition butterfly-LU factorization (H-IDBF-LU) preconditioner for solving two-dimensional electric-field integral equations (EFIEs) in electromagnetic scattering problems of perfect electrically conducting objects with open surfaces. H-IDBF-LU leverages the interpolative decomposition butterfly factorization (IDBF) to compress dense blocks of the discretized EFIE operator to expedite its application; this compressed operator also serves as an approximate LU factorization of the EFIE operator leading to an efficient preconditioner in iterative solvers. Both the memory requirement and computational cost of the H-IDBF-LU solver scale as $O$($N$ log 2 $N$) in one iteration; the total number of iterations required for a reasonably good accuracy scales as $O$(1) to O(log 2 $N$) in all of our numerical tests. The efficacy and accuracy of the proposed preconditioned iterative solver are demonstrated via its application to a broad range of scatterers involving up to 100 million unknowns.

Liu, Yang↗
DOE OSTI2018

Solubility of U(VI) in chloride solutions. III. The stable oxides/hydroxides in MgCl 2 systems: Pitzer activity model for the system UO 2 2+ –Na + –K + –Mg 2+ –H + –OH – –Cl – –H 2 O(l)

Here we have developed new chemical, thermodynamic and activity models for the system UO 2 2+ –Na + –K + –Mg 2+ –H + –OH – –Cl – –H 2 O(l) within the Pitzer approach. The new thermodynamic model is based on previously reported data treated within the SIT approach for NaCl and KCl systems, as well as on new experimental data determined in this work for the MgCl 2 system. The solubility of uranium(VI) was studied in 0.01–5.15 mol·kg w –1 MgCl 2 solutions at pH m = 4.1–9.7 (with pH m = –log [H + ]). Experiments were performed under Ar atmosphere at T = (22 ± 2) °C. In all investigated systems, the solubility of U(VI) is controlled by metaschoepite, UO 3 ·2H 2 O(cr). In contrast to previously investigated NaCl and KCl systems, no ternary Mg–U(VI)–OH(s) solid phases formed in alkaline MgCl 2 solutions within the timeframe of this study (≤ 200 days). A very significant increase in the solubility (up to 3 log 10 -units) is observed in acidic to near-neutral pH m conditions when increasing MgCl 2 concentration from 0.01 to 5.15 mol·kg w –1 , which reflects the strong ion interaction processes taking place in concentrated MgCl 2 brines. The solubility of UO 3 ·2H 2 O(cr) in the investigated NaCl, KCl and MgCl 2 solutions is well described with the solubility and hydrolysis constants recommended by Altmaier et al., (2017) and NEA–TDB, and a Pitzer activity model derived in the present work. The latter model considers experimental data reported in the present study and available in the literature for NaCl, KCl and MgCl 2 systems (solubility, potentiometric and spectroscopic data), in combination with well-stablished estimation methods and correlations with SIT coefficients. Finally, chemical, thermodynamic and Pitzer activity models provided in this work for the system UO 2 2+ –Na + –K + –Mg 2+ –H + –OH – –Cl – –H 2 O(l) accurately describe all evaluated datasets, and represent an adequate tool for the calculation of U(VI) solubility and aqueous speciation in a variety of geochemical conditions including concentrated brine systems of relevance in salt-based repositories for nuclear waste disposal.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Post-remediation geophysical assessment: Investigating long-term electrical geophysical signatures resulting from bioremediation at a chlorinated solvent contaminated site

There is a growing need to assess long-term impacts of active remediation strategies on treated aquifers. A variety of biogeochemical alterations can result from interactions of the amendment with the aquifer, conceivably leading to a geophysical footprint of the long-term alteration of an aquifer. This concept of post-remediation geophysical assessment was investigated in a shallow, chlorinated solvent-contaminated aquifer six to eight years after amendment delivery. Surface resistivity imaging and cross-borehole resistivity and induced polarization (IP) imaging were performed on a transect that spanned treated and untreated zones of the aquifer. Established relationships between IP parameters and surface electrical conductivity were used to predict vertical profiles of electrolytic conductivity and surface conductivity from the inverted cross-borehole images. Aqueous geochemistry data, along with natural gamma and magnetic susceptibility logs, were used to constrain the interpretation. The electrical conductivity structure determined from surface and borehole imaging was foremost controlled by the electrolytic conductivity of the interconnected pore space, being linearly related to fluid specific conductance. The electrolytic conductivity (and thus the conductivity images alone) did not discriminate between treated and untreated zones of the aquifer. In contrast, inverted phase angles and surface conductivities did discriminate between treated and untreated zones of the aquifer, with the treated zone being up to an order of magnitude more polarizable in places. Supporting aqueous chemistry and borehole logging datasets indicate that this geophysical footprint of the long-term impact of the remediation on the aquifer is most likely associated with the formation of polarizable, dispersed iron sulfide minerals. The study opens the door to the possibility of employing time-lapse electrical geophysical measurements to assist with long-term environmental stewardship of legacy sites undergoing active remediation.

bioremediation↗
DOE OSTI2019

A communication-avoiding 3D algorithm for sparse LU factorization on heterogeneous systems

We propose a new algorithm to improve the strong scalability of right-looking sparse LU factorization on distributed memory systems. Our 3D algorithm for sparse LU uses a three-dimensional MPI process grid, exploits elimination tree parallelism, and trades off increased memory for reduced per-process communication. We also analyze the asymptotic improvements for planar graphs (e.g., those arising from 2D grid or mesh discretizations) and certain non-planar graphs (specifically for 3D grids and meshes). For a planar graph with $n$ vertices, our algorithm reduces communication volume asymptotically in $n$ by a factor of $\mathscr{O}$ $\Big(\sqrt{log \ n}\Big)$ and latency by a factor of $\mathscr{O}$ $(log \ n)$. For nonplanar cases, our algorithm can reduce the per-process communication volume by 3× and latency by $\mathscr{O}$ $\Big(n^\frac13\Big)$ times. In all cases, the memory needed to achieve these gains is a constant factor. We implemented our algorithm by extending the 2D data structure used in SuperLU_DIST. Our new 3D code achieves empirical speedups up to 27× for planar graphs and up to 3.3× for non-planar graphs over the baseline 2D SuperLU_DIST when run on 24,000 cores of a Cray XC30. We extend the 3D algorithm for heterogeneous architectures by adding the Highly Asynchronous Lazy Offload (Halo) algorithm for co-processor offload. On 4096 nodes of a Cray XK7 with 32,768 CPU cores and 4096 Nvidia K20x GPUs, the 3D algorithm achieves empirical speedups up to 24× for planar graphs and 3.5× for non-planar graphs over the baseline 2D SuperLU_DIST with co-processor acceleration.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

Gas hydrate reservoirs and gas migration mechanisms in the Terrebonne Basin, Gulf of Mexico

Here, the interactions of microbial methane generation in fine-grained clay-rich sediments, methane migration, and gas hydrate accumulation in coarse-grained, sand-rich sediments are not yet fully understood. The Terrebonne Basin in the northern Gulf of Mexico provides an ideal setting to investigate the migration of methane resulting in the formation of hydrate in thin sand units interbedded with fractured muds. Using 3D seismic and well log data, we have identified several previously unidentified hydrate bearing units in the Terrebonne Basin. Two units are >100 m- thick fine-grained clay-rich units where gas hydrate occurs in near-vertical fractures. In some locations, these fine-grained units lack fracture features, and they contain 1-4-m thick hydrate bearing-sands. In addition, several other thin sand units were identified that contain gas hydrate, including one sand that was intersected by a well at the location of a discontinuous bottom-simulating reflector. Using correlation of well log data to seismic data, we have mapped and described these new units in detail across the extent of the available data, allowing us to determine the variation of seismic amplitudes and investigate the distribution of free gas and/or hydrate. We present several potential source-reservoir scenarios between the thick fractured mud units and thin hydrate bearing sands. We observe that hydrate preferentially forms within thin sand layers rather than fractures when sands are present in larger marine mud units. Based on regional mapping showing the patchy lateral extent of the thin sand layers, we propose that diffusive methane migration or short-migration of microbially generated methane from the marine mud units led to the formation of hydrate in these thin sands, as discontinuous sands would not be conducive to long-range migration of methane from deeper reservoirs.

03 NATURAL GAS↗
DOE OSTI2019

India National Gas Hydrate Program Expedition 02 Summary of Scientific Results: Numerical Simulation of Reservoir Response to Depressurization

The India National Gas Hydrate Program Expedition 02 (NGHP-02) discovered gas hydrate at high saturation in sand reservoirs at several sites in the deepwater Bay of Bengal. To assess the potential response of those deposits to scientific depressurization experiments, comprehensive geologic models were constructed to enable numerical simulation for two sites. Both sites (NGHP-02-09 and NGHP-02-16) feature thick sequences of thinly-interbedded reservoir and non-reservoir facies at sub-seafloor depths less than 300m and sub-sea depths of 2400m or more. These settings pose significant challenges to current modeling capabilities. First, the thinly-interbedded reservoir architecture complicates the determination of basic reservoir parameters from both log and core data due to measurement resolution issues. Secondly, the fine scale variation in sediment properties imparts great contrasts in key parameters over very short distances, creating high gradients at multiple scales and varying orientations that necessitate careful design of high-definition simulation grids. Thirdly, the deposits include internal sources of water, as well as a range of complex boundary conditions, including variable permeability within the overlying mud-rich “seals,” that complicate reservoir depressurization. Lastly, because of the unique combination of great water depth and relatively shallow sub-seafloor depth: models designed to maximize the dissociation rate impose large pressure drawdowns on relatively low-strength sediments. This condition renders the proper evaluation and integration of the geomechanical response to hydrate dissociation critical. In this report, we review the history of gas hydrate reservoir simulation, discuss methods for creating geologic input models, and summarize the key findings and implications of the collaborative NGHP-02 numerical simulation effort. Together, the studies confirm the viability of the modeled accumulations for scientific testing and identify key challenges related to the selection of specific test sites and the design of test wells.

Boswell, Ray↗