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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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Synthesis and anisotropic magnetism in quantum spin liquid candidates A YbSe 2 ( A = K and Rb)

The quantum spin liquid (QSL) state in rare-earth triangular lattices has attracted much attention recently due to its potential application in quantum computing and communication. Here, we report the single-crystal growth synthesis, crystal structure characterizations, and magnetic properties of AYbSe 2 (A = K and Rb) compounds. The x-ray diffraction analysis shows that AYbSe 2 (A = K and Rb) crystallizes in a trigonal space group, R-3m (No. 166) with Z = 3. AYbSe 2 possesses a two-dimensional (2D) Yb–Se–Yb layered structure formed by edged-shared YbSe 6 octahedra. The magnetic properties are highly anisotropic for both title compounds, and no long-range order is found down to 0.4 K, revealing the possible QSL ground state in these compounds. The isothermal magnetization exhibits a one-third magnetization plateau when the magnetic fields are applied in the ab-plane. Heat capacity is performed along both ab-plane and c axis and features the characteristic dome for triangular magnetic lattice compounds as a function of magnetic fields. Due to the change in the interlayer and intralayer distance of Yb 3+ , the dome shifts to low fields from KYbSe 2 to RbYbSe 2 . All these results indicate that the AYbSe 2 family presents unique frustrated magnetism close to the possible QSL and noncollinear spin states.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Polarimetric Signatures in Landfalling Tropical Cyclones

Polarimetric radar observations from the NEXRAD WSR-88D operational radar network in the contiguous United States, routinely available since 2013, are used to reveal three prominent microphysical signatures in landfalling tropical cyclones: 1) hydrometeor size sorting within the eyewall convection, 2) vertical displacement of the melting layer within the inner core, and 3) dendritic growth layers within stratiform regions of the inner core. Size sorting signatures within eyewall convection are observed with greater frequency and prominence in more intense hurricanes, and are observed predominantly within the deep-layer environmental wind shear vector-relative quadrants that harbor the greatest frequency of deep convection (i.e., downshear and left-of-shear). Melting-layer displacements are shown that exceed 1 km in altitude compared to melting-layer altitudes in outer rainbands and are complemented by analyses of archived dropsonde data. Dendritic growth and attendant snow aggregation signatures in the inner core are found to occur more often when echo-top altitudes are low (≤10 km MSL), nearer the -15°C isotherm commonly associated with dendritic growth. These signatures, uniquely observed by polarimetric radar, provide greater insight into the physical structure and thermodynamic characteristics of tropical cyclones, which are important for improving rainfall estimation and the representation of tropical cyclones in numerical models.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Microstructural, Oxidation, and Mechanical Behavior of NbTi-Based Refractory Alloys with 5 to 10 Pct Co, Cr, and Ni Additions

NbTi-based refractory alloys with additions of Co, Cr, and Ni represent an interesting medium-entropy alloy system with potential for protective oxide film formation, high strength, and ductility. This study investigates the microstructural evolution, oxidation behavior, and mechanical properties of NbTi-based alloys containing 5 to 10 at. pct Co, Cr, and Ni. CALPHAD predictions suggest that this composition range can be heat treated to obtain a predominantly body-centered cubic matrix phase. Mechanical properties, including microhardness, yield strength, maximum strength, and specific strength are evaluated through isothermal compression tests conducted between room temperature and 800 °C. The oxidation kinetics of these alloys are assessed through discontinuous oxidation tests. Parabolic oxidation kinetics were observed for NbTi–10Ni and NbTi–5Co, while linear oxidation kinetics were found for NbTi–10Cr and NbTi–10(CoCrNi). Microstructures and oxide layers are characterized using X-ray diffraction, electron backscatter diffraction, energy-dispersive X-ray spectroscopy, and scanning electron microscopy. All alloys exhibit significant mechanical softening between room temperature and 800 °C, with elastic-perfectly plastic flow observed at 800 °C. The addition of 10 pct Cr to NbTi resulted in two BCC phases up to 1050 °C, conflicting with CALPHAD predictions of a single-phase solid solution at this temperature, and resulting in higher flow stress at 800 °C. NbTi–10(CoCrNi) exhibited the lowest flow stress at 800 °C despite having more ‘cocktail effect’ potential and insufficient molar fractions of Co, Cr, or Ni to form a desirable protective oxide film.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Heat generation in electric double layer capacitors with neat and diluted ionic liquid electrolytes under large potential window between 5 and 80 °C

Here, this study investigates the effect of temperature on the heat generation and the associated electrochemical phenomena occurring in IL-based EDLCs. The EDLCs consisted of two identical activated carbon electrodes with neat Pyr14TFSI or Pyr14TFSI diluted in propylene carbonate (PC) as electrolytes. The instantaneous heat generation rate at each electrode was measured by isothermal calorimetry between 5 and 80 °C under constant current cycling and potential window of 2.5 V. First, the instantaneous heat generation rate was similar at each electrode in neat IL. However, it was smaller at the negative electrode in diluted IL and featured endothermic dips growing with increasing temperature > 40 °C due to overscreening effects, ion desolvation, and/or decomposition of PC. The irreversible heat generation was similar in each half-cell and decreased with increasing temperature due to the reduction in internal resistance, particularly with neat IL. The irreversible heat generation exceeded Joule heating in all cases, especially at high temperature and low current. This was attributed to ion desorption and charge redistribution in the porous electrodes. Finally, the reversible heat generation for both electrolytes was larger at the positive than at the negative electrode due to the difference in anion and cation sizes.

25 ENERGY STORAGE↗
DOE OSTI2024

Near-Field Passive Wireless Sensor for High-Temperature Metal Corrosion Monitoring

This work focuses on the fabrication and evaluation of a passive wireless sensor for the monitoring of the temperature and corrosion of a metal material at high temperatures. An inductor–capacitor (LC) resonator sensor was fabricated through the screen printing of Ag-based inks on dense polycrystalline Al 2 O 3 substrates. The LC design was modeled using the ANSYS HFSS modeling package, with the LC passive wireless sensors operating at frequencies from 70 to 100 MHz. The wireless response of the LC was interrogated and received by a radio frequency signal generator and spectrum analyzer at temperatures from 50 to 800 °C in real time. The corrosion kinetics of the Cu 110 was characterized through thermogravimetric (TGA) analysis and microscopy images, and the oxide thickness growth was then correlated to the wireless sensor signal under isothermal conditions at 800 °C. The results showed that the wireless signal was consistent with the corrosion kinetics and temperature, indicating that these two characteristics can be further deconvoluted in the future. In addition, the sensor also showed a magnitude- and frequency-dependent response to crack/spallation events in the oxide corrosion layer, permitting the in situ wireless identification of these catastrophic events on the metal surface at high temperatures.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Gas-phase surface modification to control catalyst structure and yields in methane dehydroaromatization

Methane dehydroaromatization (MDA) is a promising approach for direct methane transformation to aromatics and hydrogen. The benchmark catalyst Mo/H-ZSM-5 struggles to find commercial adoption because of thermodynamically-limited yields and rapid coking on Brønsted acid and molybdenum carbide species, especially on zeolite external surfaces. Here, gas-phase atomic layer deposition (ALD) overcoats H-ZSM-5 external surfaces with SiO 2 or Al 2 O 3 . NH 3 -TPD, HRTEM, and textural properties show that these overcoats exclusively passivate zeolite external surfaces. Under MDA conditions, SiO 2 gives softer coke and increases cumulative benzene yields by 25%, while Al 2 O 3 strongly decreases yields. H 2 -TPR and UV-visible and Raman spectroscopy show how the overcoats redisperse the MoO x precatalysts, especially over multiple deactivation and isothermal oxidative regeneration cycles. Combined with 27 Al-MAS NMR, MoO x redistribution and dealumination are seen as the causes of long-term deactivation over multiple regeneration cycles, and this process continues to occur regardless of the overcoat. Altogether, the deposition of a small amount of silica on the outer surface of Mo/H-ZSM-5 reduces the formation of hard coke, which could be regenerated by milder methods such as hydrogen treatment.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Transcritical diffuse-interface hydrodynamics of propellants in high-pressure combustors of chemical propulsion systems

Rocket engines and high-power new generations of gas-turbine jet engines and diesel engines oftentimes involve the injection of one or more reactants at subcritical temperatures into combustor environments at high pressures, and more particularly at pressures higher than those corresponding to the critical points of the individual components of the mixture, which typically range from 13 to 50 bars for most propellants. This class of trajectories in the thermodynamic space has been traditionally referred to as transcritical. However, the fundamental understanding of fuel atomization, vaporization, mixing, and combustion processes at such high pressures remains elusive. In particular, whereas fuel sprays are relatively well characterized at normal pressures, analyses of dispersion of fuel in high-pressure combustors are hindered by the limited experimental diagnostics and theoretical formulations available. The description of the thermodynamics of hydrocarbon-fueled mixtures employed in chemical propulsion systems is complex and involves mixing-induced phenomena, including an elevation of the critical point whereby the coexistence region of the mixture extends up to pressures much larger than the critical pressures of the individual components. As a result, interfaces subject to surface-tension forces may persist in multicomponent systems despite the high pressures, and may give rise to unexpected spray-like atomization dynamics that are otherwise absent in monocomponent systems above their critical point. In this article, the current understanding of this phenomenon is reviewed within the context of propulsion systems fueled by heavy hydrocarbons. Emphasis is made on analytical descriptions at mesoscopic scales of interest for computational fluid dynamics. In particular, a set of modifications of the constitutive laws in the Navier–Stokes equations for multicomponent flows, supplemented with a high-pressure equation of state and appropriate redefinitions of the thermodynamic potentials, are introduced in this work based on an extended version of the diffuse-interface theory of van der Waals. The resulting formulation involves revisited forms of the stress tensor and transport fluxes of heat and species, and enables a description of the mesoscopic volumetric effects induced by transcritical interfaces consistently with the thermodynamic phase diagram of the mixture at high pressures. Additionally, applications of the theory are illustrated in canonical problems, including dodecane/nitrogen transcritical interfaces in non-isothermal systems. The results indicate that a transcritical interface is formed between the propellant streams that persists downstream of the injection orifice over distances of the same order as the characteristic thermal-entrance length of the fuel stream. The transcritical interface vanishes at an edge that gives rise to a fully supercritical mixing layer.

02 PETROLEUM↗
DOE OSTI2021

Impact of collisionality on turbulence in the edge of tokamak plasma using 3D global simulations

Collisionality is one of the key parameters in determining turbulent transport in the plasma edge, regulating phenomena such as 'shoulder formation', separation of scale lengths in the scrape-off layer (SOL), turbulence damping and zonal flow dynamics. Understanding its role is therefore of primary importance for future reactors like ITER. Getting reliable predictions and a better characterization of plasma flow properties when varying collisionality remains, however, a critical challenge for the simulations. This paper focuses on the impact of varying collisionality in a non-isothermal three-dimensional fluid model of the plasma edge. A high field side limited configuration encompassing open and closed magnetic field lines with parameters typical of a medium-sized tokamak is considered. The present model can consistently account for the variations of collisionality and its impact on both the parallel resistivity η ∥ and the ion and electron parallel thermal conductivities χ ∥e,i . Details on mean flow and turbulence properties are given. Changing collisionality leads to significant changes in the flow properties both on the mean and fluctuating quantities. In particular, lowering collisionality decreases the size of coherent structures, the fluctuation levels of turbulence, and steepens the density and temperature equilibrium profiles around the separatrix leading to a global reduction of the turbulent transport. The SOL width is observed to increase with collisionality, eventually resulting in the disappearance of the scale lengths separation between near and far SOL, consistently with previous experimental observations. At low collisionality, where the presence of narrow feature is well-established, a contribution of heat conduction increases up to compete with heat convection.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

A molecular view of peptoid-induced acceleration of calcite growth

The extensive deposits of calcium carbonate (CaCO 3 ) generated by marine organisms constitute the largest and oldest carbon dioxide (CO 2 ) reservoir. These organisms utilize macromolecules like peptides and proteins to facilitate the nucleation and growth of carbonate minerals, serving as an effective method for CO 2 sequestration. However, the precise mechanisms behind this process remain elusive. In this study, we report the use of sequence-defined peptoids, a class of peptidomimetics, to achieve the accelerated calcite step growth kinetics with the molecular level mechanistic understanding. By designing peptoids with hydrophilic and hydrophobic blocks, we systematically investigated the acceleration in step growth rate of calcite crystals using in situ atomic force microscopy (AFM), varying peptoid sequences and concentrations, CaCO 3 supersaturations, and the ratio of Ca 2+ / HCO 3 − . Mechanistic studies using NMR, three-dimensional fast force mapping (3D FFM), and isothermal titration calorimetry (ITC) were conducted to reveal the interactions of peptoids with Ca 2+ and HCO 3 − ions in solution, as well as the effect of peptoids on solvation and energetics of calcite crystal surface. Our results indicate the multiple roles of peptoid in facilitating HCO 3 − deprotonation, Ca 2+ desolvation, and the disruption of interfacial hydration layers of the calcite surface, which collectively contribute to a peptoid-induced acceleration of calcite growth. These findings provide guidelines for future design of sequence-specific biomimetic polymers as crystallization promoters, offering potential applications in environmental remediation (such as CO 2 sequestration), biomedical engineering, and energy storage where fast crystallization is preferred.

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

Quasi-one-dimensional magnetism in the spin-12 antiferromagnet BaNa 2 Cu(VO 4 ) 2

Here, we report synthesis and magnetic properties of quasi-one-dimensional spin- 1 2 Heisenberg antiferromagnetic chain compound BaNa 2 Cu ( VO 4 ) 2 . This orthovanadate has a centrosymmetric crystal structure, C 2 / c , where the magnetic Cu 2 + ions form spin chains. These chains are arranged in layers, with the chain direction changing by 62 ° between the two successive layers. Alternatively, the spin lattice can be viewed as anisotropic triangular layers upon taking the interchain interactions into consideration. Despite this potential structural complexity, temperature-dependent magnetic susceptibility, heat capacity, electron spin resonance intensity, and nuclear magnetic resonance (NMR) shift agree well with the uniform spin- 1 / 2 Heisenberg chain model with an intrachain coupling of J / k B ≃ 5.6 K. The saturation field obtained from the magnetic isotherm measurement consistently reproduces the value of J / k B . Further, the V 51 NMR spin-lattice relaxation rate mimics the one-dimensional character in the intermediate temperature range, whereas magnetic long-range order sets in below T N ≃ 0.25 K. The effective interchain coupling is estimated to be J ⊥ / k B ≃ 0.1 K. The theoretical estimation of exchange couplings using band-structure calculations reciprocate our experimental findings and unambiguously establish the one-dimensional character of the compound. Finally, the spin lattice of BaNa 2 Cu ( VO 4 ) 2 is compared with the chemically similar but not isostructural compound BaAg 2 Cu ( VO 4 ) 2 .

36 MATERIALS SCIENCE↗
DOE OSTI2024

Effects of temperature inversion on densification in chemical vapor infiltration

In a classical chemical vapor infiltration (CVI) process, the competing effects of chemical kinetics and reagent gas transport lead to non–uniform depositions such that outer layers of a preform densify faster leaving the core highly porous. Currently, CVI must be performed at a sufficiently low temperature to achieve good densification quality which leads to high processing time and cost. Volumetric heating of the preform, especially through microwaves, can create temperature inversion such that the core is hotter than the outer surface and potentially, overcome the challenges associated with isothermal CVI. Direct numerical simulations (DNS) of densification under various such temperature distributions indicate that microwave heating in CVI processing can lead to better (uniform) densification of porous preforms. Here the role of key parameters describing the temperature distributions on the densification behavior is investigated. Strategic temporal control of the temperature distribution shows that processing times can be reduced by almost half while maintaining a good densification quality similar to that of low–temperature isothermal processing. Inside–out densification due to the inverted temperature profile is a key distinguishing characteristic of microwave assisted CVI.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Destructive PIE and Safety Testing of Six AGR-5/6/7 Capsule 2 Compacts

This study evaluates fission product retention and particle failure mechanisms in AGR-5/6/7 Capsule 2 uranium carbide and uranium oxide (UCO) tristructural isotropic (TRISO) fuel under high-temperature gas reactor accident-relevant conditions using high-temperature safety tests and destructive postirradiation examination. Three Capsule 2 compacts were held isothermally at 1600°C for approximately 300 hours and one compact at 1800°C for approximately 300 hours; two additional compacts were examined in the as-irradiated state. Post-test deconsolidation–leach–burn–leach (DLBL) quantified nuclide inventories in matrix and particles. Individual particles were surveyed for radioisotope inventories, and microanalytical approaches resolved microstructural evolution and fission product distributions within the coating layers. At 1600°C, no krypton was detected above the minimum detectable limit, and cesium releases were far below a single particle equivalent, indicating the absence of full TRISO failure or SiC failures. Silver releases were limited and primarily reflected depleted postirradiation inventories, consistent with prior compact-level exams indicating substantial in-pile 110mAg loss. At 1800°C, cumulative 134Cs release of approximately 2.5 particle equivalents and delayed 85Kr totaling approximately 0.53 particle equivalents were consistent with one full TRISO failure and two SiC failures. Europium and strontium releases were roughly one order of magnitude higher than at 1600°C and comparable to AGR-1/AGR-2 high-temperature tests, with sustained late-hold rates indicating diffusion through intact coatings coupled with matrix depletion. Overall, AGR-5/6/7 Capsule 2 UCO fuel demonstrated fission product retention during safety testing consistent with prior AGR campaigns, while distinctive in-pile 110mAg depletion and measurable 1600°C europium loss motivate targeted follow-on studies.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

Destructive PIE and Safety Testing of Six AGR-5/6/7 Capsule 2 Compacts

This study evaluates fission product retention and particle failure mechanisms in AGR-5/6/7 Capsule 2 uranium carbide and uranium oxide (UCO) tristructural isotropic (TRISO) fuel under high-temperature gas reactor accident-relevant conditions using high-temperature safety tests and destructive post-irradiation examination. Three Capsule 2 compacts were held isothermally at 1600°C for approximately 300 hours and one compact at 1800°C for approximately 300 hours; two additional compacts were examined in the as-irradiated state. Post-test deconsolidation–leach–burn–leach (DLBL) quantified nuclide inventories in matrix and particles. Individual particles were surveyed for radioisotope inventories, and microanalytical approaches resolved microstructural evolution and fission product distributions within the coating layers. At 1600°C, no krypton was detected above the minimum detectable limit, and cesium releases were far below a single particle equivalent, indicating the absence of full TRISO failure or SiC failures. Silver releases were limited and primarily reflected depleted post-irradiation inventories, consistent with prior compact-level exams indicating substantial in-pile 110m Ag loss. At 1800°C, cumulative 134 Cs release of approximately 2.5 particle equivalents and delayed 85 Kr totaling approximately 0.53 particle equivalents were consistent with one full TRISO failure and two SiC failures. Europium and strontium releases were roughly one order of magnitude higher than at 1600°C and comparable to AGR-1/AGR-2 high-temperature tests, with sustained late-hold rates indicating diffusion through intact coatings coupled with matrix depletion. Overall, AGR-5/6/7 Capsule 2 UCO fuel demonstrated fission product retention during safety testing consistent with prior AGR campaigns, while distinctive in-pile 110m Ag depletion and measurable 1600°C europium loss motivate targeted follow-on studies.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

Predicting Multicomponent Aqueous Phase Adsorption Equilibria of Organic Acids Using the Generalized Brunauer–Emmett–Teller Isotherm Model

Here, to support process development of adsorptive separation of organic acids, this work presents a thermodynamic modeling methodology to predict multicomponent aqueous phase organic acid adsorption equilibria from single-component adsorption isotherms using the generalized Brunauer–Emmett–Teller isotherm model (gBET). With the organic acid fugacities rigorously accounting for the aqueous phase organic acid solution chemistry and solution nonideality, gBET precisely represents the single-component adsorption isotherms and accurately predicts the binary and ternary mixed-acid adsorption equilibria for the ranges of initial pH (∼3–7), acid concentration (100–400 mmol/L), and temperature (298.15–328.15 K) with less than 10% average absolute relative deviation. In addition, gBET with pH-independent parameters provides insights into the underlying adsorption phenomena, including the adsorbate loadings and compositions in the monolayer and subsequent layers under varying initial pH, temperature, concentration, and composition. The gBET model predictions outperform the predictions from the overloading model and the Ideal Dilute Solution Theory.

09 BIOMASS FUELS↗
DOE OSTI2021

Magnetic structure, excitations and short-range order in honeycomb Na 2 Ni 2 TeO 6

Na 2 Ni 2 TeO 6 has a layered hexagonal structure with a honeycomb lattice constituted by Ni 2+ and a chiral charge distribution of Na + that resides between the Ni layers. In the present work, the antiferromagnetic transition temperature of Na 2 Ni 2 TeO 6 is confirmed at TN˜ 27 K, and further, it is found to be robust up to 8 T magnetic field and 1.2 GPa external pressure; and, without any frequency-dependence. Slight deviations from nominal Na-content (up to 5%) does not seem to influence the magnetic transition temperature, TN. Isothermal magnetization curves remain almost linear up to 13 T. Our analysis of neutron diffraction data shows that the magnetic structure of Na 2 Ni 2 TeO 6 is faithfully described by a model consisting of two phases described by the commensurate wave vectors vec kc, (0.5 0 0) and (0.5 0 0.5), with an additional short-range order component incorporated in to the latter phase. Consequently, a zig-zag long-range ordered magnetic phase of Ni 2+ results in the compound, mixed with a short-range ordered phase, which is supported by our specific heat data. Theoretical computations based on density functional theory (DFT) predict predominantly in-plane magnetic exchange interactions that conform to a J1-J2-J3 model with a strong J3 term. The computationally predicted parameters lead to a reliable estimate for TN and the experimentally observed zig-zag magnetic structure. A spin wave excitation in Na 2 Ni 2 TeO 6 at E ˜ 5 meV at T = 5 K is mapped out through inelastic neutron scattering experiments, which is reproduced by linear spin wave theory calculations using the J values from our computations. Our specific heat data and inelastic neutron scattering data strongly indicate the presence of short-range spin correlations, at T > TN, stemming from incipient antiferromagnetic clusters.

36 MATERIALS SCIENCE↗
DOE OSTI2022

The Isothermal Oxidation of High-Purity Aluminum at High Temperature

The isothermal oxidation in air of high purity aluminum sheet was studied as a function of temperature using Thermogravimetric Analysis simultaneously with Differential Scanning Calorimetry (TGA/DSC). The rates and extents of oxidation were found to be non-linear functions of the temperature, in agreement with the literature. Between 650 °C and 750 °C very little oxidation took place; at 850 °C oxidation occurred after an induction period, while at 950 °C oxidation occurred without an induction period. At oxidation temperatures between 1050 °C and 1150 °C rapid passivation of the surface of the aluminum occurred, while at 1250 °C and above, an initial rapid mass increase was observed, followed by a more gradual increase in mass. The initial rapid increase in mass was accompanied by a significant exotherm, which was quantified by DSC. At temperatures of 1050 °C and above the specimen coalesced into a spheroidal particle, whereas at lower temperatures the original morphology was retained due to the cohesive strength of the native oxide layer. Cross-sections of oxidized specimens were characterized by scanning electron microscopy (SEM); the observed alumina skin thicknesses correlated qualitatively with the observed mass increases. Interrogation of the surface of an oxidized spheroidal particle by SEM showed a fractured alumina shell around a partially hollow core of aluminum which appeared to have grain boundaries.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Thiol-Functionalized Adsorbents through Atomic Layer Deposition and Vapor-Phase Silanization for Heavy Metal Ion Removal

The removal of toxic heavy metal ions from water resources is crucial for environmental protection and public health. In this study, we address this challenge by developing a surface functionalization technique for the selective adsorption of these contaminants. Our approach involves atomic layer deposition (ALD) followed by vapor-phase silanization of porous substrates. We utilized porous silica gel powder (similar to 100 mu m particles, 89 m 2 /g surface area, similar to 30 nm pores) as an initial substrate. This powder was first coated with similar to 0.5 nm ALD Al 2 O 3 , followed by vapor-phase grafting of a thiol-functional silane. The modified powder, particularly in acidic conditions (pH = 4), showed high selectivity in adsorbing Cd(II), As(V), Pb(II), Hg(II), and Cu(II) heavy metal ions in mixed ion solutions over common benign ions (e.g., Na, K, Ca, and Mg). Langmuir adsorption isotherms and breakthrough adsorption studies were conducted to assess heavy metal binding affinity and revealed the order of Cd(II) < Pb(II) < Cu(II) < As(V) < Hg(II), with a significantly higher affinity for As(V) and Hg(II) ions. Time-dependent uptake studies demonstrated rapid removal of heavy metal ions from aqueous environments, with Hg(II) exhibiting the fastest adsorption kinetics on thiol-modified surfaces. Finally, these findings highlight the potential of ALD and vapor-phase silanization to create effective adsorbents for the targeted removal of hazardous contaminants from water.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Development and application of sorption mass transfer models for fission product transport in TRISO fuel systems using BISON

Fission product mass transfer within and between TRISO particle and compact layers is an important phenomenon. It directly impacts fission product release predictions, which are used as source terms for safety and licensing calculations. Modeling fission product transport within layers and across bonded interfaces is relatively straightforward under the assumptions of isotropic Fickian diffusion, concentration continuity, and flux continuity. Modeling fission product transport across gaps and debonded layers is more difficult. Gaps are known to form between the buffer and inner PyC (IPyC), and debonding may occur between the IPyC and silicon carbide (SiC). A new mass transfer model was developed to provide a more accurate and robust fission product release calculation by accounting for interlayer sorptivity. One importance of the new model is to account for temperature and material changes across the gap based on sorption isotherm. This work presents the development of the sorption behavioral model and a fission product trapping model, and analyses the subsequent fission product diffusion behavior, specifically cesium, through TRISO particles and compact materials using the BISON fuel performance code.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗