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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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All sourcesNASA NTRSDOE OSTI
NASA NTRS2007

Simulation of Boundary-Layer Cumulus and Stratocumulus Clouds using a Cloud-Resolving Model With Low- and Third-Order Turbulence Closures

The effects of subgrid-scale condensation and transport become more important as the grid spacings increase from those typically used in large-eddy simulation (LES) to those typically used in cloud-resolving models (CRMs). Incorporation of these effects can be achieved by a joint probability density function approach that utilizes higher-order moments of thermodynamic and dynamic variables. This study examines how well shallow cumulus and stratocumulus clouds are simulated by two versions of a CRM that is implemented with low-order and third-order turbulence closures (LOC and TOC) when a typical CRM horizontal resolution is used and what roles the subgrid-scale and resolved-scale processes play as the horizontal grid spacing of the CRM becomes finer. Cumulus clouds were mostly produced through subgrid-scale transport processes while stratocumulus clouds were produced through both subgrid-scale and resolved-scale processes in the TOC version of the CRM when a typical CRM grid spacing is used. The LOC version of the CRM relied upon resolved-scale circulations to produce both cumulus and stratocumulus clouds, due to small subgrid-scale transports. The mean profiles of thermodynamic variables, cloud fraction and liquid water content exhibit significant differences between the two versions of the CRM, with the TOC results agreeing better with the LES than the LOC results. The characteristics, temporal evolution and mean profiles of shallow cumulus and stratocumulus clouds are weakly dependent upon the horizontal grid spacing used in the TOC CRM. However, the ratio of the subgrid-scale to resolved-scale fluxes becomes smaller as the horizontal grid spacing decreases. The subcloud-layer fluxes are mostly due to the resolved scales when a grid spacing less than or equal to 1 km is used. The overall results of the TOC simulations suggest that a 1-km grid spacing is a good choice for CRM simulation of shallow cumulus and stratocumulus.

Xu, Kuan-Man↗
NASA NTRS2015

2014 ISS Potable Water Characterization and Continuation of the DMSD Chronicle

During 2014 the crews from Expeditions 38-41 were resident on the International Space Station (ISS). In addition to the U.S. potable water reclaimed from humidity condensate and urine, the other water supplies available for their use were Russian potable water reclaimed from condensate and Russian ground-supplied potable water. Beginning in June of 2014, and for the fourth time since 2010, the product water from the U.S. Water Processor Assembly (WPA) experienced a rise in the total organic carbon (TOC) level due to organic contaminants breaking through the water treatment process. Results from ground analyses of ISS archival water samples returned on Soyuz 38 confirmed that dimethylsilanediol (DMSD) was once again the contaminant responsible for the rise. With this confirmation in hand and based upon the low toxicity of DMSD, a waiver was approved to allow the crew to continue to consume the water after the TOC level exceeded the U.S. Segment limit of 3 mg/L. Several weeks after the WPA multifiltration beds were replaced, as anticipated based upon experience from previous rises, the TOC levels returned to below the method detection limit of the onboard TOC analyzer (TOCA). This paper presents and discusses the chemical analysis results for the ISS archival potable water samples returned in 2014 and analyzed by the Johnson Space Center's Toxicology and Environmental Chemistry laboratory. These results showed compliance with ISS potable water quality standards and indicated that the potable water supplies were acceptable for crew consumption. Although DMSD levels were at times elevated they remained well below the 35 mg/L health limit, so continued consumption of the U.S potable water was considered a low risk to crew health and safety. Excellent agreement between inflight and archival sample TOC data confirmed that the TOCA performed optimally and it continued to serve as a vital tool for monitoring organic breakthrough and planning remediation action.

Straub, John E., II↗
NASA NTRS2016

Chemical Characterization and Identification of Organosilicon Contaminants in ISS Potable Water

2015 marked the 15th anniversary of continuous human presence on board the International Space Station. During the past year crew members from Expeditions 42-46, including two participating in a one-year mission, continued to rely on reclaimed water as their primary source of potable water. This paper presents and discusses results from chemical analyses performed on ISS water samples returned in 2015. Since the U.S. water processor assembly (WPA) became operational in 2008, there have been 5 instances of organic contaminants breaking through the treatment process. On each occasion, the breakthrough was signaled by an increase in the total organic carbon (TOC) concentration in the product water measured by the onboard TOC analyzer (TOCA). Although the most recent TOC rise in 2015 was not unexpected, it was the first time where dimethylsilanediol (DMSD) was not the primary compound responsible for the increase. Results from ground analysis of a product water sample collected in June of 2015 and returned on Soyuz 41 showed that DMSD only accounted for 10% of the measured TOC. After considerable laboratory investigation, the compound responsible for the majority of the TOC was identified as monomethysilanetriol (MMST). MMST is a low-toxicity compound that is structurally similar to DMSD.

Straub, John E., II↗
NASA NTRS2015

2014 ISS Potable Water Characterization and Continuation of the Dimethylsilanediol Chronicle

During 2014 the crews from Expeditions 38-41 were in residence on the International Space Station (ISS). In addition to the U.S. potable water reclaimed from humidity condensate and urine, the other water supplies available for their use were Russian potable water reclaimed from condensate and Russian ground-supplied potable water. Beginning in June of 2014 and for the fourth time since 2010, the product water from the U.S. water processor assembly (WPA) experienced a rise in the total organic carbon (TOC) level due to organic contaminants breaking through the water treatment process. Results from ground analyses of ISS archival water samples returned on Soyuz 38 confirmed that dimethylsilanediol was once again the contaminant responsible for the rise. With this confirmation in hand and based upon the low toxicity of dimethylsilanediol, a waiver was approved to allow the crew to continue to consume the water after the TOC level exceeded the U.S. Segment limit of 3 mg/L. Several weeks after the WPA multifiltration beds were replaced, the TOC levels returned to below the method detection limit of the onboard TOC analyzer (TOCA) as anticipated based upon experience from previous rises. This paper presents and discusses the chemical analysis results for the ISS archival potable-water samples returned in 2014 and analyzed by the Johnson Space Center's Toxicology and Environmental Chemistry laboratory. These results showed compliance with ISS potable water quality standards and indicated that the potable-water supplies were acceptable for crew consumption. Although dimethylsilanediol levels were at times elevated, they remained well below the 35 mg/L health limit so the continued consumption of the U.S. potable water was considered a low risk to crew health and safety. Excellent agreement between in-flight and archival sample TOC data confirmed that the TOCA performed optimally and continued to serve as a vital tool for monitoring organic breakthrough and planning remediation action.

Straub, John E., II↗
DOE OSTI2020

Genome-resolved metagenomics and metatranscriptomics of microbial communities in three meander-bound floodplain soils along the East River, Colorado.

This dataset comprises paired environmental and genomic data for soil samples collected across meander-bound floodplains G (ERMG), L (ERML) and Z (ERMZ). A total of 96 soil samples (32 per floodplain) from the ~ 10-25 cm layer were collected in September 2015, during base flow conditions. An additional 32 soil samples were collected from ERML in September 2016, including three samples from a depth just above the water table. A subset of samples (14) collected in 2016 were used for metatranscriptomics as well as metagenomics. The data package includes: 1) A spread sheet with sample names, location and depth by meander-bound floodplain. 2) Total organic carbon (TOC), total inorganic carbon (TIC), total carbon (TC = TOC + TIC), total nitrogen (TN), and the TOC to TN ratio (TOC:N) from 2015 subsamples. 3) Soil chemistry for 2016 subsamples. 4) A spread sheet with elevation, Easting, Northing, and topographic position index (TPI) for each site sampled in 2015. 5) A kml file, which can be viewed in Google Earth, with the locations of the 96 soil sampling sites along the East River Watershed Floodplain in Colorado. Metagenomics and metatranscriptomics data, as well as reconstructed genomes, are available elsewhere (see data package methods and bioRxiv preprint for links to the data). 6) Two sets of reconstructed genomes with overlapping members (see bioRxiv preprint for description and associated data). Metagenomes and metatranscriptomes are available elsewhere (see data package methods and bioRxiv preprint). To view tar.gz files, the following software can be used: https://www.gnu.org/software/tar/, https://www.7-zip.org/.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Groundwater table elevation and temperature from 2015 to 2024 at the Lower Montane site in the East River Watershed, Colorado.

This groundwater level elevation and temperature data package is aimed at improving the predictive understanding of hydro-biogeochemical processes at the lower montane site in the East River Watershed, Colorado. The dataset is obtained using pressure transducers placed in shallow wells in the floodplain. This dataset contains data from wells with Location ID's ER-DOW (alias DO1West), ER-DOE (alias DO2East), ER-MBA1 (alias M1Bend1), ER-MBA2 (alias M1Bend2), ER-UPW (alias UP1West), ER-UPM (alias UP2), ER-UPE (alias UP3East). Another dataset contains the data from wells with Location ID's ER-CPA1 to ER-CPA6. Each file contains the water level elevation and the water temperature. Water level elevation has been obtained using the barometric pressure from the pressure transducer (Hobos sensor) in the well, barometric pressure from a sensor in air located at the same site (lower montane), depth from top-of-casing (TOC) to sensor measurement point, and TOC elevation. Data have been checked with a few measurements of water table depths. A real-time kinematic (RTK) global positioning system (GPS) has been used to survey the TOC (data in file Well_Location.csv). The water level elevation is given in UTM13N Geoid2012AB. While depth to water level is not present in the data files, it can be easily calculated with the TOC and distance to ground provided in the GPS coordinate file. The dataset quality is discussed in Collection/Analysis section of the methods. Time-series of measurements were initially added to the archive for the period 2015 to 2019, and later updated with time-series until 2024 (end of data collection). The dataset contains 8 *.csv data files, and 3 *.csv metadata files. Feel free to contact the author with any questions or collaboration interests. The publication year was updated from "2020" to "2025" to reflect the revised version of this dataset.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Groundwater table elevation and temperature from 2015 to 2024 across Meander C at the Lower Montane site in the East River Watershed, Colorado.

This groundwater level elevation and temperature data package is aimed at improving the predictive understanding of hydro-biogeochemical processes at the lower montane site in the East River Watershed, Colorado. The dataset is obtained using pressure transducers placed in shallow wells in the floodplain. This dataset contains data from wells ER-CPA1 to ER-CPA6. Another dataset contains the data from wells at nearby Locations. Each file contains the water level elevation and the water temperature. Water level elevation has been obtained using the barometric pressure from the pressure transducer (Hobos sensor) in the well, barometric pressure from a sensor in air located at the same site (lower montane), depth from top-of-casing (TOC) to sensor measurement point, and TOC elevation. Data have been checked with a few measurements of water table depths. A real-time kinematic (RTK) global positioning system (GPS) has been used to survey the TOC (data in file Well_Location.csv). The water level elevation is given in UTM13N Geoid2012AB. While depth to water level is not present in the data files, it can be easily calculated with the TOC and distance to ground provided in the GPS coordinate file. The dataset quality is discussed in Collection/Analysis section of the methods. Time-series of measurements were initially added to the archive for the period 2015 to 2019, and later updated with time-series until 2024 (end of data collection). The dataset contains 7 *.csv data files, and 3 *.csv metadata files. Feel free to contact the author with any questions or collaboration interests. The publication year was updated from "2020" to "2025" to reflect the revised version of this dataset.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Evaluation of Thermolytic Hydrogen Generation Rate Models at High-Temperature/High-Hydroxide Regimes

This report describes the results of testing performed to extend the applicable ranges of temperature and hydroxide concentration for use within the Glycolate and Global Total Organic Carbon (TOC) Hydrogen Generation Rate (HGR) expressions. Seven experimental conditions (six simulants of the 242-25H Evaporator system chosen as a D-optimal set of experiments and a single test conducted at an elevated boiling point of 170 °C) were investigated in the presence of sodium glycolate and Xiameter TM AFE-1010. Glycolate was employed to study the extension of the Glycolate Thermolytic HGR expression while Xiameter TM AFE-1010 was employed to study the extension of the Global TOC Thermolytic HGR expression. The following conclusions were derived from this testing: The Glycolate Thermolytic HGR expression may be confidently used to predict thermolytic HGRs from glycolate at temperatures as high as 170 °C and hydroxide concentrations as high as 23 M.; The hydroxide and temperature-dependence predicted by the Global TOC Thermolytic HGR expression has been confirmed at temperatures as high as 170 °C and hydroxide concentrations as high as 23 M, suggesting that the Global TOC Thermolytic HGR expression may be used at these ranges.; Methane was observed from tests with Xiameter TM AFE-1010 at production rates higher than those observed for hydrogen. These rates were observed at temperatures higher than 100 °C.; Preliminary models suggest that increasing hydroxide/temperature causes an increase in Methane Generation Rate (MGR) from Xiameter TM AFE-1010. The following recommendations are based on this testing: The existing equations for thermolytic HGR from glycolate and non-glycolate organics should be used at Concentration, Storage, and Transfer Facilities (CSTF) storage and evaporation conditions, including temperatures and hydroxide concentrations exhibited in the 242-25H Evaporator.; Further investigation should be made into the influence of methylsilanes on CSTF flammability. This investigation should include: determination of the types of methylsilanes historically added to the CSTF, determination of methane formation rates from each type of methylsilane, and determination of the extent of degradation of methylsilanes in CSTF waste.; Characterization techniques should be developed by Savannah River National Laboratory (SRNL) to assist in the speciation of methylsilane-containing waste in the CSTF.; Additional testing with radioactive waste should be performed to determine the MGRs possible in radioactive waste and better inform model predictions made from testing with simulants.

08 HYDROGEN↗
DOE OSTI2021

Per-Phase and 3-Phase Optimal Coordination of Directional Overcurrent Relays Using Genetic Algorithm

Penetration of the power grid by renewable energy sources, distributed storage, and distributed generators is becoming increasingly common. Increased utilization of these distributed energy resources (DERs) has given rise to additional protection coordination concerns, particularly where they are utilized in an unbalanced manner or where loading among phases is unbalanced. Digital relays such as the SEL-751 (produced by Schweitzer Engineering Laboratories, Pullman, WA, USA) series have the capability of being set on a per-phase basis. This capability is underutilized in common practice. Additionally, in optimization algorithms for determining relay settings, the time-overcurrent characteristics (TOCs) of relays are generally not treated as variables and are assigned before running the optimization algorithm. In this paper, TOC options themselves are treated as discrete variables to be considered in the optimization algorithm. A mixed integer nonlinear programming problem (MINLP) is set up where the goal is to minimize relay operating times. A genetic algorithm (GA) approach is implemented in MATLAB where two cases are considered. In the first case, the TOC and Time dial setting (TDS) of each relay is set on a three-phase basis. In the second case, per-phase settings are considered. Relay TDSs and TOCs are both considered as simultaneous discrete control variables. Despite the stochastic nature of using per-phase settings for unbalanced systems is found to generally allow for shorter operating times. However, for relatively balanced systems, it is best to use three-phase settings if computation time is of importance.

Matthews, Ronald C.↗
NASA NTRS2002

Recovery of resources for advanced life support space applications: effect of retention time on biodegradation of two crop residues in a fed-batch, continuous stirred tank reactor

Bioreactor retention time is a key process variable that will influence costs that are relevant to long distance space travel or long duration space habitation. However. little is known about the effects of this parameter on the microbiological treatment options that are being proposed for Advanced Life Support (ALS) systems. Two bioreactor studies were designed to examine this variable. In the first one, six retention times ranging from 1.3 to 21.3 days--were run in duplicate, 81 working-volume continuous stirred tank reactors (CSTR) that were fed ALS wheat residues. Ash-free dry weight loss, carbon mineralization, soluble TOC reduction, changes in fiber content (cellulose, hemicellulose, and lignin), bacterial numbers, and mineral recoveries were monitored. At short retention times--1.33 days--biodegradation was poor (total: 16-20%, cellulose - 12%, hemicellulose - 28%) but soluble TOC was decreased by 75-80% and recovery of major crop inorganic nutrients was adequate, except for phosphorus. A high proportion of the total bacteria (ca. 83%) was actively respiring. At the longest retention time tested, 21.3 days, biodegradation was good (total: 55-60%, cellulose ca. 70%, hemicellulose - ca. 55%) and soluble TOC was decreased by 80%. Recovery of major nutrients, except phosphorus, remained adequate. A very low proportion of total bacteria was actively respiring (ca. 16%). The second bioreactor study used potato residue to determine if even shorter retention times could be used (range 0.25-2.0 days). Although overall biodegradation deteriorated, the degradation of soluble TOC continued to be ca. 75%. We conclude that if the goal of ALS bioprocessing is maximal degradation of crop residues, including cellulose, then retention times of 10 days or longer will be needed. If the goal is to provide inorganic nutrients with the smallest volume/weight bioreactor possible, then a retention time of 1 day (or less) is sufficient.

Non-NASA Center↗
NASA NTRS2015

Investigation of the Makeup, Source, and Removal Strategies for Total Organic Carbon in the Oxygen Generation System Recirculation Loop

Since 2007, the Oxygen Generation System (OGS) on board the International Space Station (ISS) has been producing oxygen for crew respiration via water electrolysis. As water is consumed in the OGS recirculating water loop, make-up water is furnished by the ISS potable water bus. A rise in Total Organic Carbon (TOC) was observed beginning in February, 2011, which continues through the present date. Increasing TOC is of concern because the organic constituents responsible for the TOC were unknown and had not been identified; hence their impacts on the operation of the electrolytic cell stack components and on microorganism growth rates and types are unknown. Identification of the compounds responsible for the TOC increase, their sources, and estimates of their loadings in the OGA as well as possible mitigation strategies are presented.

Bowman, Elizabeth M.↗
NASA NTRS2025

A Minority Report Submitted as an Addendum to the Report of the Mars 2020 Organic Contamination Panel

This Minority Report (MR) presents seven findings in addition to or contrary to the main OCP report: 1. Contamination control for the Mars 2020 cache must be strict. Mars’ surface is known to be organics-poor from laboratory studies, Mars meteorite analyses, and from four previous NASA missions. It is imperative that contamination control measures are enacted that enable reliable and robust detection of potential biomarker compounds at the ppb level. 2. Since Mars 2020 is a sample return mission and analyses of samples in the returnable cache are expected to occur after return to Earth, positive controls are not recommended for flight on Mars 2020 unless a compelling case can be made for their use. 3. The findings of previous panels dedicated to organic compound analysis in Martian samples (OCSSG, ND-SAG, SDT) recommend TOC limits between 10-40 ppb. The MR finds that the lower limit of 10 ppb is recommended and that insufficient justification is given by the OCP Panel Report (PR) to raise the TOC limit to 40 ppb. 4. Analytical capability is sufficiently advanced that analytical capability is an irrelevant consideration with respect to differentiating between 10 and 40 ppb TOC. 5. Perceived contamination control challenges are an irrelevant consideration for raising the TOC contamination limit from 10 to 40 ppb since those challenges, and the procedures to ameliorate them, will exist regardless of whether the limit is 10 or 40 ppb. 6. The “dilution cleaning” method has not been adequately proven for utilization on the Mars 2020 mission. Shortcomings have been identified in terms of peer review, method verification, analytical and testing approach, application to space flight hardware, and performance under Martian conditions. The method should be revisited and independently tested using statistically and analytically robust methods, and scrutinized in a rigorous peer review process. 7. The Mars 2020 mission claims considerable heritage from the Mars Science Laboratory (MSL) mission, but MSL contamination control efforts contain significant errors and implementation discrepancies that would imperil the Mars 2020 caching mission were they repeated. A standing contamination control panel should be formed to provide independent oversight for the Mars 2020 mission.

Mars Sample Return↗
DOE OSTI2020

Combined electrocoagulation-microfiltration-membrane distillation for treatment of hydraulic fracturing produced water

Hydraulic fracturing flowback and produced water is a highly impaired wastewater containing dissolved salts polar and non-polar organic compounds, oil and surfactants. Here a combined electrocoagulation - microfiltration – membrane distillation process has been used to treat this wastewater. Electrocoagulation followed by microfiltration was used to pretreat the wastewater prior membrane distillation. The initial total dissolved solids (TDS) concentration was extremely high being 245,300 mg L -1 . After electrocoagulation, the total organic carbon (TOC) was reduced from 120 mg L -1 to 64 mg L -1 . Tangential flow microfiltration using a 0.1 μm pore size polyethersulfone membrane was used to separate the particulate matter after electrocoagulation and to further reduce the TOC to 44 mg L -1 . Membrane distillation was used to desalinate the pretreated produced water resulting in a high quality treated water (TDS of 56 mg L -1 and TOC 1 mg L -1 ). Three membranes with very different surface morphology were used: commercially available polyvinylidene fluoride, electrospun poly(vinylidene fluoride-co-hexafluoropropylene) nanofibers and multiwalled carbon nanotube coated polytetrafluoroethylene. The TDS in the retentate increased to over 350,000 mg L -1 . During membrane distillation, the temperature of the feed tank was maintained at 36 °C while the feed entered the module at 60 °C in order to minimize scaling on the membrane. The surface properties of an ideal membrane that is resistant to wetting and provides high flux is likely to depend on the TDS and properties of the wastewater.

42 ENGINEERING↗
DOE OSTI2023

Applying NIR and MIR spectroscopy for C and soil property prediction in northern cold-region ecosystems. Which approach works better?

Here, developing reliable predictions of soil attributes is necessary to understand northern cold-region climate-soil feedback. Calibration models using near-infrared (NIR) and mid-infrared (MIR) spectroscopy were developed to predict eight commonly measured soil properties for 119 soil samples representing a range of vegetation types, parent materials, and soil types spanning >23° of latitude from southeast Alaska to the Canadian high Arctic. In order to obtain a more accurate prediction, this study compared the performance of linear and non-linear calibration techniques, including lasso regression (Lasso), support vector machine (SVM), random forest (RF) and classic partial least squares (PLS) to predict different soil properties of these soils. Comparing the four models, we noticed that their performance was quite similar for MIR overall, while NIR achieved better results with a PLS model for our dataset. PLS coupled with MIR showed a better performance for soil parameters, such as total organic carbon (TOC), total nitrogen (TN), cation exchange capacity (CEC) and clay (R-squared of 0.9, 0.81, 0.80, and 0.84) when compared with NIR (R-squared of 0.85, 0.72, 0.81 and 0.68). However, using either MIR or NIR spectroscopy, PLS predictions for bulk density (BD) and sand content were not accurate. The variable importance analysis based on the PLS model successfully estimated the relative contribution of wavelengths influencing soil property predictions most. Overall, TOC, TN, CEC and clay mineral predictions are closely related to the occurrence of specific spectral bands in the MIR region. For example, wavelengths at 2978 and 1761 cm -1 for TOC and TN, as well as at 3064 cm -1 for CEC, were selected as the most influential predictor variables. We demonstrated that MIR spectroscopy is a powerful tool for more extensive monitoring in soils of the northern cold climate region; however, NIR could be utilized for rapid estimates when the highest accuracy is not essential.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Measured CO 2 sorption isotherms with 25 Bakken Petroleum System rock samples from the Lower and Upper Shales, Middle Bakken, and Three Forks formations

Isotherms were measured with 25 Bakken Petroleum System (BPS) rock samples using a magnetic suspension balance at reservoir conditions of 110 °C and pressures up to 345 bar. Samples from four wells represented the Middle Bakken (MB) and Three Forks (TF) production zones, and the Upper Bakken Shale (UBS) and Lower Bakken Shale (LBS) source shales. UBS and LBS CO 2 sorption capacities at 345 bar averaged 12–14 g/kg rock compared to 1.3 to 2.5 g/kg rock for MB and TF. Increasing pressure from 150 to 345 bar resulted in only small increases in CO 2 sorption for all lithofacies. For the UBS and LBS source shales, the higher average total organic carbon (TOC) values (14.7 and 11.4 wt.%) and clay values (25 and 28 wt.%) corresponded to their higher CO 2 sorption values while for the MB and TF samples, lower TOCs (0.3 and 0.5 wt.%) and clay values (8.2 and 18.2 wt.%) corresponded to lower CO 2 sorption values. Here, when all 25 samples (from all lithofacies) were evaluated as a group, sorption capacities were highly correlated with TOC (Spearman's rho values +0.84 to +0.85), with rock density (rho values -0.75 to -0.76), and clay content (rho values +0.66). However, correlations with porosity and thermal maturity (Tmax) were weak. Measured sorption capacities and rock porosities showed that sorption accounted for about 10-times as much CO 2 storage as the available pore space for the UBS and LBS lithofacies. In contrast, the pore space dominated the storage resource of the TF and MB lithofacies.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Presence of aromatic-rich organic matter and its characterization in grout materials: Implications for radionuclide immobilization

Grout materials are commonly used to immobilize low-level radioactive waste. Organic moieties can be unintentionally present in common ingredients used to make these grout waste forms, which may result in the formation of organo-radionuclide species. These species can positively or negatively affect the immobilization efficiency. However, the presence of organic carbon compounds is rarely considered in models or characterized chemically. Here, we quantify the organic pool of grout formulations with and without slag, as well as the individual dry ingredients used to make the grout samples (ordinary Portland cement (OPC), slag and fly ash), including total organic carbon (TOC) and black carbon, followed by aromaticity evaluation and molecular characterization via Electro Spray Ionization Fourier-Transform Ion Cyclotron Resonance Mass Spectrometry (ESI-FTICRMS). All dry grout ingredients contained significant amounts of organic carbon, ranging from 550 mg/kg to 6250 mg/kg for the TOC pool, with an averaged abundance of 2933 ± 2537 mg/kg, of which 60 ± 29% was composed of black carbon. The significant abundance of a black carbon pool implies the presence of the aromatic-like compounds, which was further identified by both phosphate buffer-assisted aromaticity evaluation (e.g., >1000 mg-C/kg as aromatic-like carbon in the OPC) and dichloromethane (DCM) extraction with ESIFTICRMS analysis. Besides aromatic-like compounds, other organic moieties were also detected in the OPC, such as carboxyl-containing aliphatic molecules. While the organic compound only consists of minor fractions of the grout materials investigated, our observations of the presence of various radionuclide-binding organic moieties suggests the potential formation of organo-radionuclides, such as radioiodine, which might be present at lower molar concentrations than TOC. Here, evaluating the role of organic carbon complexation in controlling the disposed radionuclides, especially for those radionuclides with strong association with organic carbon, has important implications for the long-term immobilization of radioactive waste in grout systems.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Discordant Clinical and Microbiological Outcomes Are Associated With Late Clinical Relapse in Clinical Trials for Complicated Urinary Tract Infections

Abstract Background Current US Food and Drug Administration guidance recommends that the primary endpoint for complicated urinary tract infection clinical trials be a composite of the clinical and microbiological responses, assessed at a fixed point after therapy. Although some participants meet the criteria for clinical success, they do not meet the criteria for microbiological eradication and are classified as treatment failures. These discordant outcomes have raised questions about the utility of the microbiological endpoint. Methods We analyzed participant data from 13 phase 3 clinical trials submitted to the US Food and Drug Administration (N = 4842). Outcomes were determined at the test of cure (TOC) visit, recommended to occur at least 5 days after therapy and at the late follow-up visit, recommended to occur 21 to 28 days after randomization. Clinical and microbiological success were defined as the resolution of complicated urinary tract infection symptoms present at study entry, with no new symptoms (clinical cure), and a reduction in density of the original pathogen to <103 CFU/mL on urine culture (microbiological eradication). Results Among included participants, 70.7% were concordant successes at the TOC visit, 18.0% were discordant failures (clinical cure/microbiological persistence), and 6.7% were concordant failures (clinical failure/microbiological persistence). Discordant participants were at an increased risk for clinical failure at the late follow-up visit, and the risk of late clinical failure increased with time. Conclusions Discordant clinical and microbiological outcomes at the TOC visit were associated with an increased risk of late clinical failure. Microbiological outcomes appear to be an important component of the endpoint.

Immunology↗
DOE OSTI2021

Pore characterization of the Marcellus Shale by nitrogen adsorption and prediction of its gas storage capacity

In a shale gas reservoir, pore characterization is an important factor used to determine gas storage capacity. However, the nanometer (nm)-scale pore system in shale is difficult to explore by traditional optical, scanning electron microscopy, or even nuclear magnetic resonance well logging. We have investigated the pore structure and storage capacity of the Marcellus Shale through integration of petrophysical analysis from laboratory and well-logging data and nitrogen adsorption. The isotherm of Marcellus Shale is a composite isotherm, which has features of type I, type II, and type IV isotherms with type H4 of the hysteresis loop, suggesting slit-like pores developed in the Marcellus Shale. Quantitative analysis of pore volumes from the nitrogen adsorption indicates that density porosity may be more properly used to approximate the shale porosity and estimate the shale gas volume. In addition, the specific surface area, micropore, and mesopore volumes have a positive relationship with the kerogen volume and total organic content (TOC). By using the Langmuir and Brunauer-Emmet-Teller models, the simulated result indicates that the higher adsorbed quantity of the Marcellus Shale could be the result of the increase of micropore volume contributed, by the increase of kerogen or TOC content. The proposed equations rapidly compute TOC, a key parameter to predict gas storage capacity in overmature shale such as the Marcellus Shale.

Geochemistry & Geophysics↗