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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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Zn uptake by illite and argillaceous rocks

The uptake of Zn by Illite du Puy (IdP) and two argillaceous rocks, Opalinus Clay (OPA) and Boda Claystone (BODA) was investigated. The uptake of Zn by illite was studied in 0.1 M NaCl at near-neutral pH and Zn loadings varying from 2.1 to 42 mmol/kg. The Zn uptake by the two argillaceous rock systems was carried out in 0.1 M NaCl at pH 7.2 and in their respective porewaters at pH 8.0 to evaluate the influence of porewater composition. The Zn loadings varied from 1.8 to 86 mmol/kg and 1.7 to 60 mmol/kg for OPA and BODA, respectively. The simplified “bottom-up approach” to predict the uptake of Zn to natural rocks with different clay mineral contents and porewater compositions was tested. This approach was found to be applicable in the argillaceous rock systems at low Zn equilibrium ([Zn] eql ) concentrations below 10 -7 M. However, at [Zn]eql above 10 -7 M, the model calculations clearly underpredicted the sorption data. The extended X-ray absorption fine structure (EXAFS) results support findings based on wet chemistry calculations using the 2 site protolysis non-electrostatic surface complexation and cation exchange (2SPNE SC/CE) sorption model. In the IdP system with prolonged reaction times of up to two years, formation of Zn precipitates was not observed. This indicates that the Zn surface complexes are stable over a time period of two years, and dissolution and recrystallization processes might not play a significant role in the Zn-IdP uptake process. In addition, the EXAFS results on illite corroborate previous findings on the existence of weak and strong sites types in dioctahedral clay minerals, as assumed in the 2SPNE SC/CE model. In the OPA and BODA systems, precipitation processes could start to begin at metal loadings of 16 mmol/kg and 24 mmol/kg, respectively. The differences between argillaceous rock samples prepared in NaCl and porewater are modest indicating that in the case of Zn the clay minerals play a predominant role in the uptake process, and that the effects originating from the porewater are minor. Furthermore, despite the differences in mineralogy, both argillaceous rocks show the same uptake behaviour, indicating that the clay minerals are predominantly responsible for the sorption at low and the precipitation processes at higher Zn concentrations. The study demonstrates how results on “pure” systems such as IdP can be transferred to predict the uptake by argillaceous rocks at low sorbate concentrations.

58 GEOSCIENCES↗

Community Based Data of Uranium Adsorption onto Quartz

This data upload includes a compilation of experiments for quantifying uranium adsorption onto quartz. The provided .csv file has been compiled from the literature in a findable, accessible, interoperable, reusable (FAIR) data format. This was accomplished using the Lawrence Livermore National Laboratory Surface Complexation Database Converter (SCDC) code written in the R programming language (free licensing available at https://ipo.llnl.gov/technologies/software/llnl-surface-complexation-database-converter-scdc). This constitutes all current data compiled on uranium-quartz interactions in the L-SCIE (LLNL Surface Complexation/Ion Exchange) database (as of 02/28/2022). This data was used to develop surface complexation models that fit the global community dataset (https://doi.org/10.1021/acs.est.1c07109). The FAIR-formatted dataset also enables the implementation of alternative machine-learning approaches that can be explored in the future.

54 ENVIRONMENTAL SCIENCES↗

Macroscopic and microscopic behaviors of Mn(II) (ad)sorption to goethite with the effects of dissolved carbonates under anoxic conditions

Manganese and its compounds have been extensively researched because of their far-reaching roles in a wide range of biogeochemical processes in natural systems. The (ad)sorption behavior of Mn(II), however, is poorly understood despite its important role as the primary reaction step for surface-catalyzed Mn(II) oxidation that is the principal abiotic process forming various Mn (oxyhydr)oxides in nature. Here, we systematically examined Mn(II) (ad)sorption to one of the most common natural sorbents, goethite, in oxygen- and carbonate-free systems. Traditional sorption edge and isotherm experiments were conducted by varying sorbate-to-sorbent ratio (0.027–15 μmol∙m -2 ) and solution pH (pH 5.0–9.0). The effects of dissolved carbonates on Mn(II) sorption were also assessed in a range of naturally prevalent concentrations (0.5–10 mM NaHCO 3 ). The Mn(II) uptake on goethite followed a typical Langmuir isotherm in the absence of dissolved carbonates, with increasing maximum adsorption capacities (Γ max ) from 0.19 at pH 6.5 to 3.4 μmol∙m -2 at pH 9.0. The presence of dissolved carbonates raised the extent of Mn(II) adsorption, which appeared to be directly correspondent to that of the adsorption of dissolved carbonates. Extended X-ray absorption fine structure (EXAFS) analysis indicated that Mn(II) predominantly formed inner-sphere binuclear bidentate surface complexes. Mn(II) uptake became deviated from the Langmuir model and showed a clear indication of surface precipitation when the Mn(II) sorption density (Γ) exceeded a threshold value in a given solution composition. This secondary Mn(II) phase was identified as rhodochrosite using X-ray diffraction (XRD) and transmission electron microscope (TEM). Furthermore, it would be plausible that a minor fraction of adsorbed Mn(II) coexisted with the secondary rhodochrosite according to a linear combination fitting (LCF) of the X-ray absorption near edge structure (XANES) spectra of Mn reference and samples. These systematic investigations of the macroscopic and microscopic behaviors of Mn(II) (ad)sorption to goethite provide a critical avenue for disentangling surface-catalytic Mn(II) oxidation processes, which ultimately lead to the formation of diverse Mn (oxyhydr)oxides in the environment.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Organic Iodide Sorption from Dilute Gas Streams

Reprocessing used nuclear fuel releases volatile radionuclides, including 129 iodine (I), into the off-gas of a processing plant. Volatile radioiodine could be present in several forms, depending on the chemistry of the process used and the off-gas stream. Inorganic I 2 is expected to be the predominant I species in the dissolver off-gas (DOG), with minor organic iodides present. The bulk of the I is expected to volatilize into the DOG in parts-per-million-level (ppm) concentrations. In contrast, in the vessel off-gas (VOG), most of the volatile I is expected to be found as organic iodides, such as CH 3 I, C 4 H 9 I, and C 12 H 25 I. These species are expected to be present in parts-per-billion-level (ppb) concentrations but require abatement, even at low expected concentrations, to meet regulatory emissions limits in the United States. Historically, studies of I abatement by Ag-functionalized sorbents have focused on inorganic I in the DOG, but in the last few years, more research attention has been given to organic iodides, especially longer chain species, such as C 4 H 9 I, and C 12 H 25 I. This report has three main goals: (1) to present new data generated at Oak Ridge National Laboratory (ORNL) in FY21 on the sorption behavior of organic iodides on AgZ, (2) to summarize and synthesize organic iodide data produced by ORNL and Idaho National Laboratory (INL) over the last 4 years to answer questions on organic iodides behavior outlined in the 2018 joint test plan (Jubin et al. 2018), and (3) to propose a VOG abatement system design that can provide the capture efficiencies required to meet I emission limits. The 2021 ORNL experimental campaign tested the effects of organic iodide speciation and concentration in the off-gas, superficial velocity of the off-gas, and effects of aging on AgZ sorbent capacity. These studies found that the sorption rate of organic iodides by AgZ depends on the hydrocarbon chain length and the concentration in the off-gas. Higher molecular weight organic iodides adsorb to AgZ more slowly than I. At a concentration of 50 ppm concentration in the off-gas, CH 3 I loads 8% slower, C 4 H 9 I loads 20% slower, and C 12 H 25 I loads 40% slower than I. The lowest concentration loading rates calculated were in 5 ppm organic iodide gas streams in which AgZ gained on average 0.14 mg I/g sorbent/hour in the bench scale test system. Thus, longer sorbent beds might be needed to accommodate slower loading rates onto AgZ in lower concentration gas streams. Although sorption rate varies as a function of hydrocarbon chain length, the saturation concentration of the sorbent for these I-bearing species does not vary. Aging AgZ in a humid air stream for 9 months drops the overall sorbent capacity by ~35% for CH 3 I, ~50% for C 4 H 9 I, and ~40% for C 12 H 25 I. This results in a saturation capacity between 35 and 70 mg I/g sorbent for the aged AgZ. In conjunction with recent data produced by INL, these data are used to estimate the mass transfer zone (MTZ) and decontamination factor (DF) for sorbent beds of AgZ. Sorption tests performed with iodide gas concentrations of about 1 ppm and higher at a superficial gas velocity of 10 m/min, indicate that MTZ depths for these conditions tend to range between about 8-20 cm. Tests performed at lower concentrations between 50-90 ppb and at gas superficial velocities of 1, 10, and 20 m/min indicate that the MTZ depth increases with increasing superficial gas velocity. The 20 m/min test indicates that the MTZ for those conditions was at least 22 cm, and doubling the superficial gas velocity from 10 to 20 m/min could roughly double or triple the MTZ depth. Doubling and tripling the bounding MTZ depth of 20 cm for the body of MTZ estimates made at with 10 m/min superficial velocity would extend the MTZ for a superficial velocity of 20 m/min to 40-60 cm. This bounding limit applies to all of the organic iodides that have been tested. These results also indicate that the sorption rate-limiting step is not sensitive to the superficial gas velocity; otherwise the MTZ depth would not have increased approximately in proportion to the increase in the gas superficial velocity. This further suggests that the rate limiting step is not associated with mass transfer of the sorbate to the sorbent surface, or mass transfer of the reaction byproducts from the sorbent surface, but is associated with sorption or chemical reactions on the sorbent surface or in sorbent pores. Deep bed testing at INL has established DFs of >2,000 for I, CH 3 I, and C 4 H 9 I under a range of conditions (Soelberg et al. 2021, Bruffey et al. 2019). DF does not seem to be affected by the concentration of the organic iodide in the gas stream over the range of 1 to 50 ppm. Thus, if the MTZ is accommodated in sorbent bed design for the DOG and VOG, then regulatory DFs will be met. To meet the third objective outlined in this report, these experimental data were used to update an engineering evaluation of the VOG first completed in 2016. The updated VOG design can be found in an accompanying document (Welty et al., 2021; INL- LTD-21-64587). This report finds that the VOG will decrease in both size and complexity, relative to previous designs, and will still meet regulatory requirements for all iodine forms.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗