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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 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Effective cation exchange capacity of calcium silicate hydrates (C-S-H)

The binding of alkalis and calcium to calcium silicate hydrate (C-S-H) can be measured by cation exchange using cobalt hexamine solution with adapted pH. The effective cation exchange capacity (CEC) decreased at higher Ca/Si in C-S-H. A maximum of charge{sub exch}/Si of 0.08–0.10 was measured at Ca/Si = 0.8 decreasing to 0.01–0.02 at Ca/Si = 1.6. At high Ca/Si, only a minor fraction of Ca was present at exchangeable sites, while most of the Ca{sup 2+} present in interlayer or surface was specifically bound and thus not exchangeable. In contrast, sodium was present only at exchangeable sites in the C-S-H, more at low than at high Ca/Si. An increase of pH in the presence of 100 mmol/L NaOH increased the effective CEC of C-S-H by 5–10% indicating a limited influence of pH on the deprotonation of the silanol groups.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Gaseous contaminant transfer in membrane-based air-to-air energy exchangers

Membrane-based air-to-air energy exchangers (M–AAEEs) transfer heat and moisture between building exhaust air and fresh ventilation air streams through a membrane, thereby reducing the energy required for conditioning the fresh ventilation air. Energy exchangers are typically used in buildings with relatively clean building exhaust air, such as office buildings and schools. Recently interest in using energy exchangers in a wider range of buildings has grown, to reduce the energy consumption associated with the heating, ventilating, and air-conditioning (HVAC) systems in these buildings. However, if the building exhaust air is not clean, as would be the case for laboratories or factories, new risks are encountered when using energy exchangers. It is possible that gaseous contaminants in the exhaust air may also transfer along with the moisture through the membranes, contaminating the incoming fresh ventilation air. Current test standards provide a test procedure to determine the contamination of the fresh ventilation air by measuring the transfer of an inert tracer gas in an energy exchanger. However, the tracer gas test may not represent the transfer of common indoor air contaminants due to differences in their transport properties. Therefore, in this study, an experimental facility is developed to determine the transfer of seven different contaminants through two membranes (porous and dense) at different flow rates. Contaminant transfer is quantified using a parameter called the exhaust contaminant transfer ratio (ECTR), which gives the fraction of the contaminants transferred from the exhaust air to the fresh ventilation air. A theoretical model based on the effectiveness-number of transfer units (ε-NTU) correlation and moisture transfer resistance of the membrane is presented to determine transfer through porous membranes and validated with experimental results. The major contribution of this paper is that it presents a simple method to predict the transfer of different contaminants through a porous membrane based on the moisture transfer resistance of the membrane at different operating conditions. It is found that as contaminant diffusivity decreases, ECTR generally also decreases, and as the flow rate increases, ECTR decreases, which is consistent with the predictions from the correlation.

42 ENGINEERING↗
DOE OSTI2023

Computational fluid dynamic analysis of a novel particle-to-air fluidized-bed heat exchanger for particle-based thermal energy storage applications

Long-duration energy storage technologies are being targeted to enable cost-effective, decarbonized energy systems. Particle-based thermal energy storage systems are one promising technology by storing excess electricity or heat as sensible thermal energy in inexpensive, solid, inert particles. These systems are only possible if an effective and economical particle-to-working fluid heat exchanger exists. This study predicts the performance of a proposed, direct-contact, particle-to-air, pressurized fluidized-bed heat exchanger using computational fluid dynamics. The common Eulerian-Eulerian framework for modeling fluidized beds is first benchmarked to experimental results at a previously untested operating condition and application. Then, the benchmarked model evaluates the performance of a proposed design for a commercial-scale version of the novel particle-to-air heat exchanger. The results show pressure drop and gas-phase approach temperatures are advantageous compared to other proposed designs for particle-to-air heat exchangers in the literature; approach temperatures were less than 5 °C and gas-phase pressure drop across the fluidized bed was 32 kPa. The model also highlights the importance of gas distributor design and representation in the Eulerian-Eulerian framework to control fluidization behavior. In conclusion, the model built and benchmarked in this study can be leveraged to advance the design and analysis of these heat exchangers critical to the deployment of a promising long-duration energy storage technology.

25 ENERGY STORAGE↗
DOE OSTI2021

Multi-objective optimization of low-GWP mixture composition and heat exchanger circuitry configuration for improved system performance and reduced refrigerant flammability

The recently introduced hydrofluoroolefin (HFO) refrigerants, including R1234yf and R1234ze(E), have significantly lower global warming potentials (GWPs) than traditional hydrofluorocarbon (HFC) refrigerants like R410A. However, prior tests show that direct drop-in of pure R1234yf or R1234ze(E) into equipment designed for R410A results in a decrease in heat exchanger capacity and the system coefficient of performance. The primary reason is the lower in-tube heat transfer performance of R1234yf and R1234ze(E) compared with that of R410A. To address this issue, previous studies have mixed the mildly flammable HFC R32 with HFOs to improve system performance, with HFC R125 also added to suppress flammability. Previous studies selected compositions based on simple cycle analyses and did not consider modifications of the heat exchanger circuitry configuration to adapt to the new refrigerants. This study presents a novel multi-objective optimization approach to design a refrigerant composition that maximizes energy efficiency within flammability and GWP limits. The approach in this work simultaneously optimizes mixture composition and heat exchanger circuitry configuration. A case study on a rooftop unit indicates that, compared with mixture-only optimization, simultaneous optimization of mixture and heat exchanger circuitry yields a 5.9% improvement in cycle efficiency and a 48.6% reduction in refrigerant flammability with a GWP of 268. Circuitry optimization using refrigerants with different temperature glides shows that the larger the temperature glide is, the larger EER improvement is obtained. The results show that zeotropic blends with a large temperature glide are more sensitive to the refrigerant circuitry than pure refrigerants and may suffer significant performance degradation with subpar heat exchanger circuitry design. The proposed optimization approach is generally applicable to mixtures with any number of components. Using this approach to design a HVAC system can yield higher system efficiency within flammability and GWP constraints.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2021

Competitive exchange between divalent metal ions [Cu(II), Zn(II), Ca(II)] and Hg(II) bound to thiols and natural organic matter

Mercuric Hg(II) ion forms exceptionally strong complexes with various organic ligands, particularly thiols and dissolved organic matter (DOM) in natural water. Few studies, however, have experimentally determined whether or not the presence of base cations and transition metal ions, such as Ca(II), Cu(II), and Zn(II), would compete with Hg(II) bound to these ligands, as concentrations of these metal ions are usually orders of magnitude higher than Hg(II) in aquatic systems. Different from previous model predictions, a significant fraction of Hg(II) bound to cysteine (CYS), glutathione (GSH), or DOM was found to be competitively exchanged by Cu(II), but not by Zn(II) or Ca(II). About 20–75% of CYS-bound-Hg(II) [at 2:1 CYS:Hg(II)] and 14–40% of GSH-bound-Hg(II) [at 1:1 GSH:Hg(II)] were exchanged by Cu(II) at concentrations 1–3 orders of magnitude greater than Hg(II). Competitive exchange was also observed between Cu(II) and Hg(II) bound to DOM, albeit to a lower extent, depending on relative abundances of thiol and carboxylate functional groups on DOM and their equilibrium time with Hg(II). When complexed with ethylenediaminetetraacetate (EDTA), most Hg(II) could be exchanged by Cu(II) and Zn(II), as well as Ca(II) at increasing concentrations. Furthermore, these results shed additional light on competitive exchange reactions between Hg(II) and coexisting metal ions and have important implications in Hg(II) chemical speciation and biogeochemical transformation, particularly in contaminated environments containing relatively high concentrations of Hg(II) and metal ions.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Development of a high-temperature Inconel 625 heat exchanger by model design and binder jetting additive manufacturing

A nickel-based Inconel 625 superalloy heat exchanger for high-temperature applications was developed via binder jetting additive manufacturing. The material properties were characterized first on printed and sintered parts. Two sintering temperatures were used to investigate the effects of the temperature on densification and microstructure. For channel geometry design, the heat transfer capabilities of the heat exchanger were optimized for the cross-section geometry of fluid flow channels in a counterflow configuration, and a stress analysis was conducted to investigate the effects of channel geometry. After headers were incorporated into the heat exchanger as a one-piece component, a prototype was printed. A complete depowdering was achieved via compressed air blowing, and sintering was performed with the developed profile. Ultimately, a one-piece heat exchanger with a nearly full density was obtained. Heat transfer tests were performed on this unit, and the results were compared with those from the simulations. In this study, systematic processes were developed for an additively manufactured Inconel-based heat exchanger for high-pressure, high-temperature heat transfer applications.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Molecular-Scale Understanding of Sulfate Exchange from Schwertmannite by Chromate Versus Arsenate

Schwertmannite effectively sorbs chromate (Cr(VI)), yet the sorption mechanisms remain elusive. We determined the Cr(VI) sorption mechanisms on schwertmannite at pH 3.2 and 5 using combined macroscopic sorption experiments with molecularscale characterization and by comparing them to arsenate (As(V)) sorption. Cr(VI) adsorbs as bidentate-binuclear (BB) inner-sphere complexes through exchanging more sulfate and less >Fe–OH/OH 2 , with 0.59–0.71 sulfate released per Cr(VI) sorbed. While As(V) also forms BB complexes, it exchanges sulfate and >Fe–OH/OH 2 equally with 0.49–0.52 sulfate released per As(V) sorbed. At high As(V) loadings, As(V) precipitates as amorphous FeAsO 4 , particularly at low pH. The abovementioned differences between Cr(VI) and As(V) can be related to their different ionic radii and binding strength. Moreover, Cr(VI) and As(V) preferentially exchange sulfate innersphere complexes, increasing the proportion of sulfate outer-sphere complexes in schwertmannite. In turn, the concentration of sulfate outer-sphere complexes increases and then decreases with increasing Cr(VI) loading. Results suggest that an oxyanion, which would form inner-sphere complexes on a mineral surface, preferentially exchanges inner-spherically bound oxyanions than outerspherically bound ones on the surface, even though both are exchanged. Furthermore, this study improves our understanding of the sorption of oxyanions on schwertmannite and their capabilities to template schwertmannite formation and stabilize its structure.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Intrinsic exchange bias from interfacial reconstruction in an epitaxial Ni x Co y Fe 3– x – y O 4 (111)/α-Al 2 O 3 (0001) thin film family

Intrinsic exchange bias is known as the unidirectional exchange anisotropy that emerges in a nominally single-component ferro-(ferri-)magnetic system. In this work, with magnetic and structural characterizations, we demonstrate that intrinsic exchange bias is a general phenomenon in (Ni, Co, Fe)-based spinel oxide films deposited on α-Al 2 O 3 (0001) substrates, due to the emergence of a rock-salt interfacial layer consisting of antiferromagnetic CoO from interfacial reconstruction. We show that in Ni x Co y Fe 3–x–y O 4 (111)/α-Al 2 O 3 (0001) films, intrinsic exchange bias and interfacial reconstruction have consistent dependences on Co concentration y, while the Ni and Fe concentration appears to be less important. This work establishes a family of intrinsic exchange bias materials with great tunability by stoichiometry and highlights the strategy of interface engineering in controlling material functionalities.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

WaterTAP Technical Brief: Ion Exchange Model Demonstration and Optimization

Ion exchange is an important water treatment process for removal of targeted contaminants, including those associated with hardness. In this report, we introduce the ion exchange model developed for WaterTAP and present some example analysis of Ca 2+ removal for 0.1 MGD and 10 MGD systems. The model is a single-component, steady-state implementation that enables process optimization based on the influent ion concentration, resin capacity, and resin selectivity. Based on a survey of costing references for ion exchange, the WaterTAP ion exchange model returns reasonable estimates for the levelized cost of water (LCOW) of an ion exchange process, and performs as expected when critical design parameters, such as the resin capacity and selectivity, are varied.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Low Cost Glass-Ceramic Matrix Composite Heat Exchanger

As part of ARPA-E’s High Intensity Thermal Exchange through Materials and Manufacturing Processes (HITEMMP) program, this project sought to develop novel heat exchanger (HX) capabilities to enable efficient and power dense power generation cycles. This class of HX comes under the category of ceramic/composite materials with the higher temperature goal in the program of ≥1100 °C inlet temperature operation. The enabling capability of this effort is the use of glass-ceramic matrix composite (GCMC) material which provides the high temperature durability of a ceramic, the flaw tolerance of a composite, a significantly faster and lower cost manufacturing process than conventional matrix CMCs and very low porosity levels < 0.5%. For thin-walled HX structures and the need to minimize leakage, the low porosity differentiator is particularly important. RTRC has prior experience with this material system and in the current project advanced the component design and manufacturing methods into new territory to produce features required for effective heat exchange under high pressures. In this approach, silicon carbide fiber is fabricated into a fiber preform using various textile processes. Graphite tooling is used both during the build-up of the fiber preform (interior tooling) and after the fiber preform has been completed (exterior tooling). This tooling assembly is heated to high temperature in an environment that has been evacuated and backfilled with inert gas. A reservoir of specialty glass is present and once the desired temperature has been reached to achieve the desired glass viscosity, an actuator distributes the glass throughout the fiber preform using passageways which are part of the tooling design in a process known as glass transfer molding. After the tooling has been removed, the composite is heat treated to convert the amorphous glass to a crystalline ceramic, providing improved properties. The project was divided into three phases focusing on the following: 1) 10 kW HX design and coupon-level tube sheet fabrication, 2) 10 kW HX fabrication, 3) 50 kW HX fabrication. During Budget Period 1 (BP1), additional risks were encountered and the need for additional funds was agreed upon by ARPA-E program leadership. Due to a variety of factors, the contract modification required nominally 18 months to execute at which time the HITEMMP program was effectively concluding. Because of this and the time that would be required to perform BP2 tasks, it was decided to conclude the project at the end of BP1. During the design of the 10 kW HX, manufacturing constraints were learned and incorporated, leading to a revised configuration for the fiber preform and HX. Heat exchange and pressure drop predictions also played a role in modifying the original design concept to be a higher aspect ratio shell-and-tube HX, simplifying the manufacturing process and improving the heat exchanger performance. Good gravimetric and volumetric thermal power densities of 11.2 kW/kg and 10,200 kW/m3 for the entire HX were projected that involved thermo-structural Finite Element Analysis to determine the structural mass needed for the high operation pressures of 250 bar cold inlet and 80 bar hot inlet. Fiber preforms using textile processes were produced for multiple headered tube sheets. Additional challenges were encountered during the glass transfer molding step for which solutions were identified, but programmatics did not allow them to be implemented in BP1. While complete HX test articles were not fabricated, the benefits of this GCMC material for a variety of high temperature applications remain.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2021

Machine Learning Analysis of Hydrologic Exchange Flows and Transit Time Distributions in a Large Regulated River

Hydrologic exchange between river channels and adjacent subsurface environments is a key process that influences water quality and ecosystem function in river corridors. High-resolution numerical models were often used to resolve the spatial and temporal variations of exchange flows, which are computationally expensive. In this study, we adopt Random Forest (RF) and Extreme Gradient Boosting (XGB) approaches for deriving reduced order models of hydrologic exchange flows and associated transit time distributions, with integrated field observations (e.g., bathymetry) and hydrodynamic simulation data (e.g., river velocity, depth). The setup allows an improved understanding of the influences of various physical, spatial, and temporal factors on the hydrologic exchange flows and transit times. The predictors also contain those derived using hybrid clustering, leveraging our previous work on river corridor system hydromorphic classification. The machine learning-based predictive models are developed and validated along the Columbia River Corridor, and the results show that the top parameters are the thickness of the top geological formation layer, the flow regime, river velocity, and river depth; the RF and XGB models can achieve 70% to 80% accuracy and therefore are effective alternatives to the computational demanding numerical models of exchange flows and transit time distributions. Each machine learning model with its favorable configuration and setup have been evaluated. The transferability of the models to other river reaches and larger scales, which mostly depends on data availability, is also discussed.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Evaluation of Electrodialysis Desalination Performance of Novel Bioinspired and Conventional Ion Exchange Membranes with Sodium Chloride Feed Solutions

Electrodialysis (ED) desalination performance of different conventional and laboratory-scale ion exchange membranes (IEMs) has been evaluated by many researchers, but most of these studies used their own sets of experimental parameters such as feed solution compositions and concentrations, superficial velocities of the process streams (diluate, concentrate, and electrode rinse), applied electrical voltages, and types of IEMs. Thus, direct comparison of ED desalination performance of different IEMs is virtually impossible. While the use of different conventional IEMs in ED has been reported, the use of bioinspired ion exchange membrane has not been reported yet. The goal of this study was to evaluate the ED desalination performance differences between novel laboratory‑scale bioinspired IEM and conventional IEMs by determining (i) limiting current density, (ii) current density, (iii) current efficiency, (iv) salinity reduction in diluate stream, (v) normalized specific energy consumption, and (vi) water flux by osmosis as a function of (a) initial concentration of NaCl feed solution (diluate and concentrate streams), (b) superficial velocity of feed solution, and (c) applied stack voltage per cell-pair of membranes. A laboratory‑scale single stage batch-recycle electrodialysis experimental apparatus was assembled with five cell‑pairs of IEMs with an active cross-sectional area of 7.84 cm2. In this study, seven combinations of IEMs (commercial and laboratory-made) were compared: (i) Neosepta AMX/CMX, (ii) PCA PCSA/PCSK, (iii) Fujifilm Type 1 AEM/CEM, (iv) SUEZ AR204SZRA/CR67HMR, (v) Ralex AMH-PES/CMH-PES, (vi) Neosepta AMX/Bare Polycarbonate membrane (Polycarb), and (vii) Neosepta AMX/Sandia novel bioinspired cation exchange membrane (SandiaCEM). ED desalination performance with the Sandia novel bioinspired cation exchange membrane (SandiaCEM) was found to be competitive with commercial Neosepta CMX cation exchange membrane.

42 ENGINEERING↗
DOE OSTI2021

Numerical study to predict the effect of surface roughness on the thermal and hydraulic performance of additively manufactured heat exchangers

Heat exchangers are used in many industries to transfer thermal energy between two or more objects with an associated thermal and hydraulic performance indicated by thermal effectiveness and pressure drop respectively. Many investigations have aimed to enhance the thermal effectiveness of heat exchangers by introducing turbulent flow inducers that increase the heat transfer rate at the expense of increasing pressure drop. Flow inducers like surface roughness can be controlled with advanced manufacturing methods like additive manufacturing for heat exchanger production. Selecting and manufacturing an optimal surface roughness for heat exchangers requires a more comprehensive approach that accounts for the surface roughness effect on the thermal and hydraulic performance of a sample. Since fabricating samples with additive manufacturing to a desired surface roughness can be an extensive experimental process, this study will fundamentally investigate the effect of surface roughness on the thermal and velocity boundary layers for various surface roughness profiles with physics-based computational modeling. To accurately model the surface roughness effect on thermohydraulic performance, correlations like roughness ratio, friction factor, and Nusselt number are investigated. This study expects to indicate correlations for different flow regimes which can successfully predict the effect of surface roughness on thermohydraulic performance. Results generated from modeling surface roughness effect with unique correlations are then compared to experimental data obtained from literature for validation. The results of this study will provide insight to understand the thermal fluid physics associated with surface roughness and design guidelines for heat exchangers produced with additive manufacturing.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Advanced Serpentine Heat Exchangers to Minimize Number of Joints and Leakage in HVAC&R Systems

Refrigerant leakage has a significant impact on heating, ventilation, air conditioning and refrigeration (HVAC&R) industries in terms of both greenhouse gas (GHG) emissions and lost efficiency of the systems themselves. One of the major causes of refrigerant leakage is braze joints within a vapor compression system. The brazing process is often inconsistent and almost always imperfect. As a result, braze joints are left vulnerable to leaks and can be weaker than non-brazed tubing. Conventional tube-fin heat exchangers are manufactured using one brazed joint per tube. An alternative to the conventional approach is the use of a single continuous serpentine tube. An Advanced Serpentine Heat Exchanger was developed to provide a heat transfer solution that meets or exceeds performance while also significantly reducing the number of joints and, consequently, the potential for refrigerant leakage. The developed serpentine heat exchanger not only delivers on performance, but is also cost competitive with conventional heat exchangers on the market.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2022

Binder jet additive manufacturing of ceramic heat exchangers for concentrating solar power applications with thermal energy storage in molten chlorides

Triply periodic minimal surface (TPMS) geometries can only be fabricated by additive manufacturing methods and are of interest for heat exchangers. Ceramic TPMS heat exchangers can operate at higher temperatures and pressures with superior performance and increased operating efficiencies compared to metal heat exchangers. The properties of ultra-high temperature ceramic (UHTC) materials are also favorable for heat exchangers and potentially suited to concentrated solar power (CSP) systems, such as those based on a molten chloride salt thermal energy storage (TES) medium used to heat CO 2 in a closed-loop Brayton power cycle. We intended to demonstrate binder jet additive manufacturing feasibility of a UHTC-TPMS structure by printing and sintering a null candidate. We aimed to achieve parts with a relative density ≥ 92 % of theoretical and to provide a TPMS part demonstration. The target density indicates the transition from intermediate to final stage sintering, a requirement to inhibit gas permeability and for sintering complex near net shapes to full density with sinter-HIP technology. The goal of the TPMS part demonstration was to determine if printing and sintering parameters developed from test coupons apply to the complex geometries that will eventually be used in a heat exchanger design. Our objective was to print cubic TPMS parts with a 9 cm 3 volume and sinter it without distorting and cracking. We report we were able to sinter ZrB 2 -MoSi 2 composite parts based on the Schwarz-D TPMS and achieve isotropic shrinkage up to 60 % by volume, resulting in densities ranging from 92 % to 96 % of theoretical.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Coupled heat and mass transfer in internally cooled silica gel-coated aluminum foam heat exchangers for dehumidification

Solid desiccant dehumidifiers offer significant potential to improve humidity control in buildings due to their ability to independently regulate latent (humidity) and sensible (temperature) loads. However, adsorption of water vapor by desiccants is an exothermic process; the resulting heat of adsorption increases both the desiccant bed temperature and the temperature of the air flowing over the bed, thereby limiting the performance of desiccant dehumidifiers. To address this problem, desiccant-coated heat exchanger prototypes were developed by coating silica gel onto aluminum foam substrates and integrated with chilled water circulation for effective removal of the heat of adsorption. Prototype heat exchangers with two different pore densities (10 and 20 pores per inch (PPI)) and two different desiccant loadings (∼10.36% and ∼17.80%) were fabricated. Experiments were conducted by varying the inlet air face velocity, chilled water inlet temperature, and chilled water flow rate to investigate the coupled heat and mass transfer characteristics of the prototype heat exchangers over a wide range of operating conditions. The underlying transport mechanisms were analyzed using transient desiccant bed temperature, outlet air temperature, and outlet humidity profiles. The results demonstrate that internal cooling significantly enhances dehumidification performance by maintaining more favorable thermodynamic conditions for water vapor adsorption. Under identical operating conditions, a 20 PPI heat exchanger coated with 25.05 g of silica gel achieved 98.98% higher cumulative water uptake and 97.75% higher moisture removal capacity than the corresponding non-cooled case after 5 min of adsorption. This substantial enhancement was further supported by a validated one-dimensional coupled heat and mass transfer model developed in the present study. To date, this is one of the first experimental studies to systematically investigate the combined effects of internal cooling, foam pore density, and desiccant loading on the performance of silica-gel-coated metal foam heat exchangers under HVAC-relevant operating conditions.

42 ENGINEERING↗
DOE OSTI2020

Anion-exchanged and quaternary ammonium functionalized MIL-101-Cr metal-organic framework (MOF) for ReO 4 – /TcO 4 – sequestration from groundwater

There are few effective technologies for the sequestration of highly water-soluble pertechnetate (TcO 4 – ) from contaminated water despite the urgency of environmental and public health concerns. Here, anion exchanged and cetyltrimethylammonium bromide (CTAB) functionalized MIL-101-Cr-NO 3 were investigated for perrhenate (ReO 4 – ), a surrogate of TcO 4 – , sequestration from artificial groundwater. Cl – , I – , and CF 3 SO 3 – exchanged MIL-101-Cr proved more effective at ReO 4 – removal than the parent MIL-101-Cr-F. Compared to the parent framework, CTAB functionalized MIL-101-Cr-NO 3 increased ReO 4 – removal capacity from 39 to 139 mg/g, improved the reaction kinetics from ~30 to <10 min to reach full adsorption capacity and the selectivity for ReO 4 – over competing NO 3 – , CO 3 2– , SO 4 2– , and Cl – . Spectroscopic data indicated that the chemical speciation of Re in the exchanged MIL-101-Cr remained ReO 4 – , indicating synergistic sequestration through both anion exchange and non-ion exchange binding with the positively charged ligand of CTAB. These studies foreshadow potential applications of MOFs for the remediation of 99 TcO 4 – from contaminated environments.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2020

Electronic structure, magnetic properties, and exchange splitting of gadolinium intermetallics

Here, we report here the electronic structure calculations of the magnetic moment, magneto-crystalline anisotropy energy (MAE), and density of states (DOS) of Gd-metal, GdAl 2 , GdAl 3 , GdCo 2 , GdCo 3 , and GdCo 5 . From the DOS, the exchange splitting energy is derived to map ferrimagnetic to paramagnetic phase transition (Curie temperature, T C ). The employed theoretical method here is based on advanced density functional theory, specifically the linearized augmented plane wave method (LAPW) within the local spin density approximation (LSDA), including spin–orbit coupling (SOC) and Hubbard model parameter (U). DOS analysis of both Gd-Al and Gd-Co systems reveals a strong correlation between exchange splitting energy and T C . The Gd-Co system exhibits an enormous exchange splitting energy among Co-3d electrons, vastly overwhelming the vanishing Gd 5d exchange splitting. Finally, these findings suggest that exchange splitting of Co-3d electrons plays a key role in the ground state magnetism and magnetic transition temperatures in these materials.

36 MATERIALS SCIENCE↗