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DOE OSTI2014

Nitrogen expander cycles for large capacity liquefaction of natural gas

Thermodynamic study is performed on nitrogen expander cycles for large capacity liquefaction of natural gas. In order to substantially increase the capacity, a Brayton refrigeration cycle with nitrogen expander was recently added to the cold end of the reputable propane pre-cooled mixed-refrigerant (C3-MR) process. Similar modifications with a nitrogen expander cycle are extensively investigated on a variety of cycle configurations. The existing and modified cycles are simulated with commercial process software (Aspen HYSYS) based on selected specifications. The results are compared in terms of thermodynamic efficiency, liquefaction capacity, and estimated size of heat exchangers. The combination of C3-MR with partial regeneration and pre-cooling of nitrogen expander cycle is recommended to have a great potential for high efficiency and large capacity.

42 ENGINEERING↗

DOE OSTI2012

An overview of the activities carried out by the IAEA Technical Working Group on Fast Reactors

The Technical Working Group on Fast Reactors (TWG-FR) of the International Atomic Energy Agency (IAEA) is a group of experts to provide advice and support programme implementation, reflecting a global network of excellence and expertise in the area of advanced technologies and R and O for fast reactors and sub-critical hybrid systems. Consistent with its mandate, the TWG-FR assists in defining and carrying out the Agency's activities in the field of nuclear power technology development for fast reactors and sub-critical hybrid systems. It promotes the exchange of information on national and multi-national programmes and new developments and experience, with the goal to identify and review problems of importance and to stimulate and facilitate cooperation, development and practical application of fast reactors and sub-critical hybrid systems. Finally, the TWG-FR provides Member States with information about the current status and development trends of advanced technologies for fast reactors and sub-critical hybrid systems. The TWG-FR coordinates its activities with other IAEA projects and initiatives, especially those of the Technical Working Group on Nuclear Fuel Cycle Options (TWG-NFCO), the Dept. of Nuclear Safety and Security and, last but not least, the International Project on Innovative Nuclear Reactors and the Fuel Cycle INPRO. It also cooperates with FR-related initiatives implemented within the framework of other international programmes (e.g. GIF, OECD/NEA, ESNII, etc.). The paper presents the recent relevant activities of the TWG-FR as well as the status of the current Coordinated Research Projects jointly carried out by a number of organizations representing the various Member States within the TWG-FR. In particular they concern benchmark analyses of: - the sodium natural circulation tests performed during Phenix End-of-Life experiments; - the sodium natural convection in the upper plenum of the Monju reactor vessel; - an EBR-II Shutdown Heat Removal Test. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2015

Adaptive linear predictor FIR filter based on the Cyclone V FPGA with HPS to reduce narrow band RFI in AERA radio detection of cosmic rays

We present the new approach to a filtering of radio frequency interferences (RFI) in the Auger Engineering Radio Array (AERA) which study the electromagnetic part of the Extensive Air Showers. The radio stations can observe radio signals caused by coherent emissions due to geomagnetic radiation and charge excess processes. AERA observes frequency band from 30 to 80 MHz. This range is highly contaminated by human-made RFI. In order to improve the signal to noise ratio RFI filters are used in AERA to suppress this contamination. The first kind of filter used by AERA was the Median one, based on the Fast Fourier Transform (FFT) technique. The second one, which is currently in use, is the infinite impulse response (IIR) notch filter. The proposed new filter is a finite impulse response (FIR) filter based on a linear prediction (LP). A periodic contamination hidden in a registered signal (digitized in the ADC) can be extracted and next subtracted to make signal cleaner. The FIR filter requires a calculation of n=32, 64 or even 128 coefficients (dependent on a required speed or accuracy) by solving of n linear equations with coefficients built from the covariance Toeplitz matrix. This matrix can be solved by the Levinson recursion, which is much faster than the Gauss procedure. The filter has been already tested in the real AERA radio stations on Argentinean pampas with a very successful results. The linear equations were solved either in the virtual soft-core NIOSR processor (implemented in the FPGA chip as a net of logic elements) or in the external Voipac PXA270M ARM processor. The NIOS processor is relatively slow (50 MHz internal clock), calculations performed in an external processor consume a significant amount of time for data exchange between the FPGA and the processor. Test showed a very good efficiency of the RFI suppression for stationary (long-term) contaminations. However, we observed a short-time contaminations, which could not be suppressed either by the IIR-notch filter or by the FIR filter based on the linear predictions. For the LP FIR filter the refreshment time of the filter coefficients was to long and filter did not keep up with the changes of a contamination structure, mainly due to a long calculation time in a slow processors. We propose to use the Cyclone V SE chip with embedded micro-controller operating with 925 MHz internal clock to significantly reduce a refreshment time of the FIR coefficients. The lab results are promising. (authors)

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2021

Energy Evaluation of Electron Beam Treatment of Perfluoroalkyl Substances in Water: A Critical Review

Due to their recalcitrant nature and ubiquitous use, per- and polyfluoroalkyl substances (PFAS) will continue to be major water treatment hurdles. Although effective water treatment technologies exist for physical removal of many PFAS from water (e.g., activated carbon and ion-exchange resin), a PFAS-concentrated waste stream is generated as an end product that can potentially reintroduce PFAS back into the environment. Thus, there is an increased interest in developing destructive technologies to decompose and mineralize PFAS directly in water or in these waste streams. High energy electron beam (e-beam) accelerators have been used for water treatment to degrade a wide range of recalcitrant contaminants, including PFAS, since the 1960s. However, large-scale applications of e-beam for water treatment are restricted due to its high energy consumption and inability to treat large flow rates. Considering there are very few available technologies for destructive removal of PFAS, this study provides a critical review on the treatment of PFAS by direct irradiation of contaminated water by e-beam from an energy consumption point of view. To date, very limited studies have been conducted to investigate the success of this technology to treat PFAS. Results from the limited studies were not directly comparable due to the variation in operating conditions and water quality parameters used in the studies. Here, for the first time, we develop and apply the concept of electrical energy per order (EE/O) to assess the performance of e-beam for PFAS treatment. Results show that EE/O is a better performance parameter than the G value of e-beam for interstudy comparisons and to evaluate the effects of water quality and operating parameters on e-beam performance. We additionally developed a kinetic scheme to predict the performance of e-beam to treat PFAS and revealed that the competition between species to react with aqueous electrons is the determinant factor influencing PFAS degradation efficiency. Comparison of EE/O values of e-beam (range: 31–176 kWh m –3 order –1 ) with other destructive technologies (range: 5–9595 kWh m –3 order –1 ) suggest that e-beam, for PFAS treatment, is a promising approach under favorable conditions. Furthermore, this review further elucidates the feasibility and limitations of e-beam technology that could be improved upon to potentially make e-beam viable for large-scale water treatment applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2012

High-performance double-filter soft x-ray diagnostic for measurement of electron temperature structure and dynamics

A new soft x-ray (SXR) T{sub e} and tomography diagnostic has been developed for MST that can be used for simultaneous SXR spectrum measurement, tomographically reconstructed emissivity, and reconstructed and line-of-sight electron temperature. The diagnostic utilizes high-performance differential transimpedance amplifiers (gain 10{sup 5}-10{sup 9}) to provide fast time response (up to 125 kHz), allowing for the study of plasma structure dynamics. SXR double-foil T{sub e} measurements are consistent with Thomson scattering. SXR brightness through a variety of filter thicknesses has been combined with charge exchange recombination spectroscopy (CHERS) impurity density measurements to determine the plasma energy spectrum. Magnetic pickup from the fluctuating magnetic fields in the plasma (B(tilde sign){approx}20 gauss at 10-20 kHz) has been dramatically reduced by improving the detector and housing design, so that nanoampere diode currents are now measured without interference from the substantial fluctuating magnetic field incident on the plasma facing surface of the probe.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2020

(Invited) Virtual Analysis of Gas-Diffusion-Electrode CO 2 Electrolyzers

The electrochemical reduction of CO 2 (CO 2 R) to value-added products is an attractive technology for tackling the rising atmospheric CO 2 levels and storing intermittent renewable energy into chemical bonds. Fundamental understanding of CO 2 R has progressed significantly in recent years and is critical in the development of CO 2 R to liquid-fuel electrolyzers, where gas-diffusion electrodes (GDEs) have been shown to be key enabling architectures. Various designs have been proposed and studied in the literature to enhance overall selectivity, rates, and maximize the conversion of CO 2 , the latter of which is only now being recognized as a critical issue. In this respect, there is a need to explore the governing phenomena inherent in these architectures to enable optimization. Mathematical modeling is ideally suited to tackle and explore these multiphysics interactions and provide virtual design analysis. In this talk, we discuss modeling methodologies and physics inherent in these devices and present our recent modeling of GDEs for CO 2 reduction. We specifically examine the impacts of multiphase flow and related phenomena on overall cell performance. We then explore the performance and limitations of various cell designs guided by simulation results and examine potential methods for improving water management and tuning catalyst selectivity including the use of different anion-exchange and bipolar membranes. Finally, we discuss the disparities in local environments between aqueous and GDE devices and propose strategies to reduce the gap in knowledge between the two systems.

42 ENGINEERING↗

DOE OSTI2016

Pre-Conceptual Design for Northstar ⁹⁹Mo Process Tritium Removal System

In this report we describe a preliminary concept for a Tritium Removal System (TRS) to remove tritium that is generated in the ⁹⁹Mo production process. Preliminary calculations have been performed to evaluate an approximate size for the system. The concept described utilizes well-established detritiation technology based on catalytic oxidation of tritium and tritiated hydrocarbons to water in a high temperature (400 °C) reactor and capture of water in a molecular sieve bed. The TRS concept involves use of a single system that would cycle through each of the seven online target systems and remove tritium that has been accumulated after one week’s run time. The TRS would perform cleanup operations on each target system for a period of approximately 24 hours. This would occur while the system is still online and just prior to target replacement, so tritium levels would at their minimum values for target replacement. In the concept, during normal operation a small fraction (1%) of the helium recirculating in the system would be diverted through the TRS and returned to the flow loop. With this approach sufficient levels of detritiation can be accomplished in a 24 hour period. In the study it was found that because of the need to maintain low oxygen levels in the system (<100 ppm) this increases the size of the catalytic reactor. As a result of this finding, consideration should be given to other methods for removing tritium from the system. Other methods such as catalytic exchange of tritium with an unsaturated organic compound and subsequent trapping on activated carbon or molecular sieve could offer advantages of reducing reactor size and operation at lower reactor temperature. However the most significant advantage of such an approach would be the ability to operate in very low oxygen environments, which would eliminate any concerns for oxidation of the target.

07 ISOTOPE AND RADIATION SOURCES↗

NASA NTRS2006

Entropy Generation/Availability Energy Loss Analysis Inside MIT Gas Spring and "Two Space" Test Rigs

The results of the entropy generation and availability energy loss analysis under conditions of oscillating pressure and oscillating helium gas flow in two Massachusetts Institute of Technology (MIT) test rigs piston-cylinder and piston-cylinder-heat exchanger are presented. Two solution domains, the gas spring (single-space) in the piston-cylinder test rig and the gas spring + heat exchanger (two-space) in the piston-cylinder-heat exchanger test rig are of interest. Sage and CFD-ACE+ commercial numerical codes are used to obtain 1-D and 2-D computer models, respectively, of each of the two solution domains and to simulate the oscillating gas flow and heat transfer effects in these domains. Second law analysis is used to characterize the entropy generation and availability energy losses inside the two solution domains. Internal and external entropy generation and availability energy loss results predicted by Sage and CFD-ACE+ are compared. Thermodynamic loss analysis of simple systems such as the MIT test rigs are often useful to understand some important features of complex pattern forming processes in more complex systems like the Stirling engine. This study is aimed at improving numerical codes for the prediction of thermodynamic losses via the development of a loss post-processor. The incorporation of loss post-processors in Stirling engine numerical codes will facilitate Stirling engine performance optimization. Loss analysis using entropy-generation rates due to heat and fluid flow is a relatively new technique for assessing component performance. It offers a deep insight into the flow phenomena, allows a more exact calculation of losses than is possible with traditional means involving the application of loss correlations and provides an effective tool for improving component and overall system performance.

Ebiana, Asuquo B.↗

DOE OSTI2025

In Situ Observation of Ion Migration in a Ferroelectric Ionic Conductor Rb-KTP during Thermal Annealing

Ion exchange in Rb-doped KTiOPO 4 has facilitated significant advancements in ferroelectric domain engineering, yet understanding the underlying mechanisms remains in its infancy. We perform time-of-flight secondary ion mass spectrometry analysis on multiple periodically ion-exchanged and periodically poled Rb-doped KTiOPO 4 samples under different temperatures and annealing durations. The results are compared between annealing in air, which involved ex situ annealing before periodic poling, and vacuum annealing conducted in situ after periodic poling. The Rb + diffusion profile after periodic ion exchange forms a tooth-shaped pattern. We show that in situ annealing causes a surface pinning effect on the nonpolar face, limiting Rb + migration along the polar axis at the surface. Once the pinned layer is removed through milling, the underlying Rb + diffusion is distinctively different from the surface. Additionally, the rate of Rb + diffusion during in situ annealing is linear, while the periodic domain structures remain stable after annealing. These results contribute to understanding the ionic diffusion process in a ferroelectric ionic conductor and using ion exchange to tailor the linear and nonlinear properties of KTiOPO 4 .

36 MATERIALS SCIENCE↗

DOE OSTI2020

Virtual Analysis of Gas-Diffusion-Electrode CO 2 Electrolyzers

The electrochemical reduction of CO 2 (CO2R) to value-added products is an attractive technology for tackling the rising atmospheric CO 2 levels and storing intermittent renewable energy into chemical bonds. Fundamental understanding of CO 2 R has progressed significantly in recent years and is critical in the development of CO 2 R to liquid-fuel electrolyzers, where gas-diffusion electrodes (GDEs) have been shown to be key enabling architectures. Various designs have been proposed and studied in the literature to enhance overall selectivity, rates, and maximize the conversion of CO 2 , the latter of which is only now being recognized as a critical issue. In this respect, there is a need to explore the governing phenomena inherent in these architectures to enable optimization. Mathematical modeling is ideally suited to tackle and explore these multiphysics interactions and provide virtual design analysis. In this talk, we discuss modeling methodologies and physics inherent in these devices and present our recent modeling of GDEs for CO 2 reduction. Here, we specifically examine the impacts of multiphase flow and related phenomena on overall cell performance. We then explore the performance and limitations of various cell designs guided by simulation results and examine potential methods for improving water management and tuning catalyst selectivity including the use of different anion-exchange and bipolar membranes. Finally, we discuss the disparities in local environments between aqueous and GDE devices and propose strategies to reduce the gap in knowledge between the two systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2016

Toward Accurate Adsorption Energetics on Clay Surfaces

Clay minerals are ubiquitous in nature, and the manner in which they interact with their surroundings has important industrial and environmental implications. Consequently, a molecular-level understanding of the adsorption of molecules on clay surfaces is crucial. In this regard computer simulations play an important role, yet the accuracy of widely used empirical force fields (FF) and density functional theory (DFT) exchange-correlation functionals is often unclear in adsorption systems dominated by weak interactions. Herein we present results from quantum Monte Carlo (QMC) for water and methanol adsorption on the prototypical clay kaolinite. To the best of our knowledge, this is the first time QMC has been used to investigate adsorption at a complex, natural surface such as a clay. As well as being valuable in their own right, the QMC benchmarks obtained provide reference data against which the performance of cheaper DFT methods can be tested. Indeed using various DFT exchange-correlation functionals yields a very broad range of adsorption energies, and it is unclear a priori which evaluation is better. QMC reveals that in the systems considered here it is essential to account for van der Waals (vdW) dispersion forces since this alters both the absolute and relative adsorption energies of water and methanol. We show, via FF simulations, that incorrect relative energies can lead to significant changes in the interfacial densities of water and methanol solutions at the kaolinite interface. Despite the clear improvements offered by the vdW-corrected and the vdW-inclusive functionals, absolute adsorption energies are often overestimated, suggesting that the treatment of vdW forces in DFT is not yet a solved problem.

Chemistry↗

NASA NTRSDate not supplied

Scaling of Liquefaction Systems and the Effects of Gravity

Recent exploration initiatives both by NASA and others have produced interest in the liquefaction of fluids produced through in-situ processes on the surfaces of the Moon and Mars. Liquefaction of fluids in cryogenic temperatures is routinely done at large scale for terrestrial uses, but these processes do not necessarily scale down in an economical or technologically feasible manner for the anticipated rates of initial Lunar or Martian production plants. To understand appropriate processes and scaling parameters, various options should be considered. A multi-center team at NASA considered multiple different refrigeration cycles and refrigeration integration methodologies as well as how these might fit into early liquefaction plants. These studies resulted in the conclusion that integrating the tubing on the storage tank wall (for both structural and heat spreading reasons), preferably the tank which will actually use the fluid, is the nearest path forward. Given that assumption on the general framework of the liquefaction system, there are several different heat transfer mechanisms to consider from a scaling perspective. These include forced convection heat removal to the refrigeration system (or cryocooler), conduction through the tank wall heat exchanger, and condensation (with some natural convection) on the inner tank wall. Analysis of these mechanisms shows that while there is some sensitivity to gravitational level, that within the bounds of current interest (Lunar and Martian applications), this sensitivity does not dominate the liquefaction application. While there will be some effect, perhaps in a limiting manner as the tanks approach some high fill level, system level testing on the Earth should suffice for the performance prediction and demonstration of liquefaction operations as applicable to Lunar and Martian applications. However, as one approaches orbital conditions, this general approach to liquefaction will not be appropriate as the scaling of the heat transfer mechanisms is not appropriate. At this point, other approaches will need to be developed and demonstrated in the micro-gravity environment.

Cryogenics↗

DOE OSTI2013

Tritium permeation experiments using reduced activation ferritic/martensitic steel tube and erbium oxide coating

Low concentration tritium permeation experiments have been performed on uncoated F82H and Er2O3-coated tubular samples in the framework of the Japan-US TITAN collaborative program. Tritium permeability of the uncoated sample with 1.2 ppm tritium showed one order of magnitude lower than that with 100% deuterium. The permeability of the sample with 40 ppm tritium was more than twice higher than that of 1.2 ppm, indicating a surface contribution at the lower tritium concentration. The Er2O3-coated sample showed two orders of magnitude lower permeability than the uncoated sample, and lower permeability than that of the coated plate sample with 100% deuterium. It was also indicated that the memory effect of ion chambers in the primary and secondary circuits was caused by absorption of tritiated water vapor that was generated by isotope exchange reactions between tritium and surface water on the coating.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2021

One of These Things IS Like the Other: Pursuing a New Taxonomy of Industry for Improved Energy System Modeling

Industrial processes drive the exchange of materials, energy, and currency throughout the economy. These processes are powered by electricity and direct combustion, with variation in their operation even within the same industry. This heterogeneity makes it difficult for large models, including the National Energy Modeling System (US), to project their energy use while remaining tractable. Decarbonization and ensuing changes to the energy system require changes to industrial processes while offering opportunities for process innovation, but the extent and nature of changes are difficult to model with current classification schemes and corresponding data. The North American Industrial Classification (NAICS) is an economic taxonomy of industries, but its categories are less meaningful from an energy and material flow perspective. For example, a facility that makes steel from iron ore in a blast furnace/basic oxygen furnace is categorized under the same NAICS code as a facility that makes steel from scrap in an electric arc furnace despite the scale, use of recycled scrap versus iron ore, and energy use differences in the two facility types. Exploratory analysis is performed on a large dataset used for plant-level energy assessment in order to detect clusters that can aid in better modeling of industry for energy analysis in an evolving system with breakthrough technologies.

28 EE - Advanced Manufacturing Office (EE-5A)↗

NASA NTRSDate not supplied

Management of Operations under Visual Flight Rules in UTM for Disaster Response Missions

The disaster response domain has experienced an increased focus in recent years due to the rise in number and scale of events, lessons learned from past experience, and emerging technologies that make possible a more coordinated and effective response. As part of this focus, JAXA and NASA have been collaborating on the integration of manned and unmanned aircraft in support of disaster response operations through integrated testing of their respective mission planning and optimization system (Disaster Relief Aircraft Information Sharing Network, or D-NET) and an automated UAS traffic management system (e.g., UTM). In 2018, JAXA and NASA jointly participated in a large-scale disaster drill in Japan where the integration of systems was successfully demonstrated through real-time data exchanges, visualization, and decision making as part of the coordinated airspace management of a manned helicopter in VFR conditions and unmanned small UAS operating in common areas. This work details a flight test consisting of two flights that were conducted December 2019 near the Chofu Aerodrome in Tokyo, which focused on the evaluation of pilots operating under Visual Flight Rules (VFR) communicating through D-NET and sharing intent and position information within UTM. This work contributes to defining the necessary requirements for digital coordination between manned and unmanned operations. UTM requires the use of operation volumes, which are spatial and temporal volumes that encompass UAS flight trajectories and account for technical performance errors and deviations due to disturbances (e.g., wind). A series of flights, representing different missions, used landmark-based operation volumes and conformance of the aircraft to those operation volumes were tracked within UTM. Experienced disaster response helicopter pilots provided insight on the development of the operation plans and their usability during disaster response operations. Results from the flight test supported the suggested benefits of using landmarks for planning and positional awareness and highlighted the need for future research in advanced visualization capabilities to support operations that consider both system constraints and flight deck/airspace management interaction.

disaster response↗

DOE OSTI2018

Catalytic N 2 O decomposition and reduction by NH 3 over Fe/Beta and Fe/SSZ-13 catalysts

Fe/zeolites are important N 2 O abatement catalysts, efficient in direct N 2 O decomposition and (selective) catalytic N 2 O reduction. In this study, Fe/Beta and Fe/SSZ-13 were synthesized via solution ion-exchange and used to catalyze these two reactions. Nature of the Fe species was probed with UV-vis, Mössbauer and EPR spectroscopies and H2-TPR. The characterizations collectively indicate that isolated and dinuclear Fe sites dominate in Fe/SSZ-13, whereas Fe/Beta contains higher concentrations of oligomeric Fe x O y species. H 2 -TPR results suggest that Fe-O interactions are weaker in Fe/SSZ-13, as evidenced by the lower reduction temperatures and higher extents of autoreduction during high-temperature pretreatments in inert gas. Kinetic measurements show that Fe/SSZ-13 has higher activity in catalytic N 2 O decomposition, thus demonstrating a positive correlation between activity and Fe-O binding, consistent with O 2 desorption being rate-limiting for this reaction. However, Fe/Beta was found to be more active in catalyzing N 2 O reduction by NH 3 . This indicates that larger active ensembles (i.e., oligomers) are more active for this reaction, consistent with the fact that both N 2 O and NH 3 need to be activated in this case. The authors from PNNL gratefully acknowledge the US Department of Energy (DOE), Energy Efficiency and Renewable Energy, Vehicle Technologies Office for the support of this work. The research described in this paper was performed in the Environmental Molecular Sciences Laboratory (EMSL), a national scientific user facility sponsored by the DOE’s Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory (PNNL). PNNL is operated for the US DOE by Battelle. Aiyong Wang gratefully acknowledges the China Scholarship Council for the Joint-Training Scholarship Program with the Pacific Northwest National Laboratory (PNNL). The authors from East China University of Science and Technology acknowledge National Basic Research Program of China (2013CB933200), National Natural Science Foundation of China (21577035, 21577034), Commission of Science and Technology of Shanghai Municipality (15DZ1205305) and 111 Project (B08021) for supports.

Environmental Molecular Sciences Laboratory↗

DOE OSTI2017

Promising Proton Conductor for Intermediate-Temperature Fuel Cells: Li 13.9 Sr 0.1 Zn(GeO 4 ) 4

Commercialization of fuel cell technologies hinges on the development of solid electrolytes of sufficient ionic conductivity at intermediate temperatures (200–600 °C). Here we report a novel proton conductor derived from Li 13.9 Sr 0.1 Zn(GeO 4 ) 4 (LSZG), demonstrating the highest protonic conductivity (0.034 S cm –1 at 600 °C) among all known proton conducting ceramics, which is much higher than those of several well-known oxygen ion conducting electrolytes (e.g., ~0.009 and 0.018 S cm –1 , respectively, for zirconia- and ceria-based oxide electrolyte at 600 °C). Interestingly, after fully replacing the mobile Li + ions by H + through proper ion exchange, the H+ conductivity increases from 0.034 to 0.048 S cm –1 at 600 °C. A simple but effective ab initio molecular dynamics simulation study suggests a unique H + /Li + transport mechanism: the proton in LSZG moves freely in the Li+ interstitial space within the 3D Li+ transport network (i.e., 4c and 4a sites, as the occupancies of the Li1 and Li 2 sites are 55% and 16%, respectively). In particular, a solid oxide fuel cell (SOFC) based on an LSZG electrolyte (~40 μm thick) demonstrates high open circuit voltage (~1.1 V) and good peak power density (377 mW cm –2 ) at 600 °C. The cell performance may be further improved if the electrode–electrolyte interface can be optimized. The new transport mechanism and excellent proton conductivity suggest that the LSZG represents an important family of electrolyte materials, which may be used as a proton-conducting membrane for intermediate-temperature SOFCs and hydrogen production or separation.

25 ENERGY STORAGE↗

DOE OSTI2025

Removal of Selenium Oxyanions from Aqueous Solutions by Ion Exchange: Equilibrium, Kinetics, and Mechanistic Modeling

Selenium (Se) is an essential micronutrient but toxic at high concentrations, posing challenges for water treatment. This study investigated the removal of selenate (SeO 4 2– ) and selenite (SeO 3 2– ) using the strong-base anion-exchange resin IRA-900, particularly in the presence of competing sulfate (SO 4 2– ). The performance of the commercially available resin IRA-900 was systematically investigated. The batch equilibrium behavior was studied in both single- and binary-component systems, and the kinetic behavior was investigated in single-component systems. Results confirmed a selectivity order of SeO 4 2– > SO 4 2– > SeO 3 2– , indicating preferential SeO 4 2– removal over competing SO 4 2– but lower affinity for SeO 3 2– . The maximum total exchange capacity was determined to be 2.04 mequiv/g. Furthermore, SeO 3 2– uptake was found to be pH-dependent, whereas SeO 4 2– uptake remained stable across a broad pH range. From a modeling perspective, the Law of Mass Action model effectively described equilibrium data, and a transport–reaction modeling framework captured removal kinetics of oxyanions including film and intraparticle diffusion. Finally, X-ray photoelectron spectroscopy confirmed ion exchange between chloride and Se oxyanions as the primary removal mechanism. These findings provide fundamental insights into the removal of Se oxyanions from aqueous solutions by ion exchange.

IRA-900↗