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DOE OSTI2025

Toward Continuous, Oriented Covalent Organic Framework Membranes for Precise Molecular Separations

The goal of achieving energy-efficient, precise molecular separations has motivated interest in developing and employing porous crystalline frameworks as membrane materials. Covalent organic frameworks (COFs) are ordered crystalline matrices composed of covalently bonded organic monomers and are synthesized via reversible reticular chemistry. COFs possess high porosity, structural tunability, and chemical and thermal stability, making them ideally suited for emerging, high-value membrane separation processes, such as ion separations, organic solvent nanofiltration, and gas separations. Although a range of COF membranes have been fabricated and tested in the past decade, these membranes are primarily polycrystalline, weakly crystalline, and/or discontinuous, resulting in suboptimal performance. In this review, we identify the properties that make COFs well-suited as membrane materials, while critically outlining the shortcomings of existing disordered COF membranes. We then highlight the recent emergence of highly crystalline, continuous, oriented two-dimensional COF membranes as a promising path forward for highly selective molecular separations. These continuous, oriented COF membranes exhibit tunable one-dimensional nanochannels, allowing for ultrafast molecular transport and precise species selectivity, thereby expanding the set of separations that can be practically achieved with membrane systems. We discuss synthesis and modification techniques that result in continuous, oriented COF membranes and evaluate the performance of such membranes for a variety of molecular separations. We conclude by identifying ongoing challenges in the development of COF membranes and outlining the future of their applications in molecular separations, which will necessarily rely on advancements in the synthesis of continuous, oriented membranes.

COF modification↗

DOE OSTI2024

Editorial: Future perspectives on separation technologies

Sustainable separation process development is crucial in promoting economic and environmental sustainability. Separation processes can be energy-intensive, and early-stage or emerging separation technologies can also be costly. For instance, separations in biomass-based fuels and chemicals production can account for up to 50% of the production cost, while industrial separations can consume up to 15% of the total energy used in the United States. Separations are essential to many industrial processes and play a crucial role in helping industry achieve several United Nations sustainable development goals (SDG), such as clean energy, responsible production, and climate change mitigation. Therefore, it is imperative to have a comprehensive discussion within the scientific community to identify innovative approaches for sustainable separation processes. This editorial highlights the key insights and research findings presented in this research topic titled "Future Perspectives on Separation Technologies."

42 ENGINEERING↗

NASA NTRS2016

Separator Reconnection at the Magnetopause for Predominantly Northward and Southward IMF: Techniques and Results

In this work, we demonstrate how to track magnetic separators in three-dimensional simulated magnetic fields with or without magnetic nulls, apply these techniques to enhance our understanding of reconnection at the magnetopause. We present three methods for locating magnetic separators and apply them to 3-D resistive MHD simulations of the Earth's magnetosphere using the Block-Adaptive-Tree Solar-wind Roe-type Upwind Scheme code. The techniques for finding separators and determining the reconnection rate are insensitive to interplanetary magnetic field (IMF) clock angle and can in principle be applied to any magnetospheric model. Moreover, the techniques have a number of advantages over prior separator finding techniques applied to the magnetosphere. The present work examines cases of high and low resistivity for two clock angles. We go beyond previous work examine the separator during Flux Transfer Events (FTEs). Our analysis of reconnection on the magnetopause yields a number of interesting conclusions: Reconnection occurs all along the separator even during predominately northward IMF cases. Multiple separators form in low-resistivity conditions, and in the region of an FTE the separator splits into distinct branches. Moreover, the local contribution to the reconnection rate, as determined by the local parallel electric field, drops in the vicinity of the FTE with respect to the value when there are none.

modeling↗

DOE OSTI2021

Printed graphene oxide-based membranes for gas separation and carbon capture

Graphene oxide (GO)-based separation membranes have demonstrated the great potential to separate molecules and ions by the interlayer spacing with tunable nano-sized channels. The scalable fabrication of GO-based gas separation membranes, however, remains challenging, although a few preparation approaches have been reported. Here in this work, we present for the first time that the co-solvent ink-jet printing, as a fast and scalable method, can be utilized for scalable GO-based gas separation membrane preparation. Large-area (>100 cm 2 ), ultrathin, and high-quality GO membrane was successfully deposited on commercial polysulfone (PS) support, and characterized by scanning electron microscopy, X-ray photoelectron spectroscopy, Fourier transform infrared spectroscopy, and X-ray diffraction, et al., Selective hydrogen (H 2 ) and helium (He) transport over carbon dioxide (CO 2 ) and nitrogen (N 2 ) was demonstrated for the printed GO membrane. To further explore the separation potential of the printed GO-based gas membrane, additives for facilitated molecular transport were incorporated during the membrane printing process. By inserting CO 2 -philic agents into the printed GO membrane, highly efficient separation of CO 2 from N 2 was achieved with CO 2 /N 2 selectivity of 70 and CO 2 permeance as high as 2,500 GPU. The strategy proposed here may provide guidance for large-scale GO-based gas separation membrane production and a versatile approach for applying other functional 2-dimensional materials towards the membrane separation application.

42 ENGINEERING↗

DOE OSTI2016

Thermally conductive separator with hierarchical nano/microstructures for improving thermal management of batteries

Thermal management is critical to improving battery performance and suppressing thermal runaway. Besides developing external cooling technologies, it is important to understand and control thermal transport inside batteries. Heat transfer inside batteries is first analyzed and the thermal conductivity of each component is measured. The results show that low thermal conductivity of the separator is one major barrier for heat transfer in Li-ion batteries. To improve thermal conductivity of the separator, a hierarchical nano/micro-Al 2 O 3 /polymer separator is prepared with thermal conductivity of ~1 W m -1 K -1 , representing an enhancement of 5× compared to commercial polyethylene-based separators. Modeling has been performed to understand mechanism behind the enhancement of thermal conductivity, which suggests that addition of nanoparticles significantly reduces thickness of polymer coating on micron-sized Al 2 O 3 particles and thus increase the thermal conductivity of the composite separator. This Al 2 O 3 -based separator also has similar ionic conductivity with commercial polymer separators. Such composite separator may have potential applications in developing batteries with better performance and safety.

25 ENERGY STORAGE↗

DOE OSTI2021

Leveraging slow $\mathrm{DOTA}$ f-element complexation kinetics to enable separations by kinetic design

The design of metal-concerned solvent extraction systems frequently leverages thermodynamically derived differences in selectivity. An alternative approach, leveraging kinetic control, has been considered much less seriously. Our recent manuscript describing DOTA (1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetic acid) complexation kinetics across the lanthanide series shows the observed rate constant steadily increases across the series, with some non-monotonic behavior observed at terbium and thulium. This contrasts the thermodynamic stability constant trend, where lanthanide-DOTA stability constants initially increase and then plateau as a function of ionic radii after samarium. To leverage the kinetic differences of DOTA with the lanthanides across the series, kinetically based separations must be utilized. Since DOTA has very slow complexation kinetics, a separations system must expedite DOTA-metal complexation to allow a separation approximating practical application. Here in this report, a DOTA-based solvent extraction system, where DOTA is the aqueous holdback reagent and bis-2,4,4-trimethylpentylphosphinic acid (Cyanex 272) is the organic phase extractant, is demonstrated and compares the separations chemistry of Nd, Eu and Am. The slowness of DOTA complexation was addressed by heating the system. Results showed, in general, separation between metals is better during early phase contact, and diminishes under longer contact times. Under all conditions, separations are better than would be predicted based on a thermodynamic basis. This report suggests that while slowly complexing ligands classically used for biological applications may not be appropriate for thermodynamically designed metal separations, their use for kinetically based systems may be appropriate and enable a new design basis for f-element separations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2016

Separation of Americium in High Oxidation States from Curium Utilizing Sodium Bismuthate

A simple separation of americium from curium would support closure of the nuclear fuel cycle, assist in nuclear forensic analysis, and allow for more accurate measurement of neutron capture properties of 241 Am. Methods for the separation of americium from curium are however complicated and time-consuming due to the similar chemical properties of these elements. In this work a novel method for the separation of americium from curium in nitric acid media was developed using sodium bismuthate to perform both the oxidation and separation. Sodium bismuthate is shown to be a promising material for performing a simple and rapid separation. Curium is more strongly retained than americium on the undissolved sodium bismuthate at nitric acid concentrations below 1.0 M. A separation factor of ~90 was obtained in 0.1 M nitric acid. This separation factor is achieved within the first minute of contact and is maintained for at least 2 h of contact. Separations using sodium bismuthate were performed using solid–liquid extraction as well as column chromatography.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2014

Killing tensors, warped products and the orthogonal separation of the Hamilton-Jacobi equation

We study Killing tensors in the context of warped products and apply the results to the problem of orthogonal separation of the Hamilton-Jacobi equation. This work is motivated primarily by the case of spaces of constant curvature where warped products are abundant. We first characterize Killing tensors which have a natural algebraic decomposition in warped products. We then apply this result to show how one can obtain the Killing-Stäckel space (KS-space) for separable coordinate systems decomposable in warped products. This result in combination with Benenti's theory for constructing the KS-space of certain special separable coordinates can be used to obtain the KS-space for all orthogonal separable coordinates found by Kalnins and Miller in Riemannian spaces of constant curvature. Next we characterize when a natural Hamiltonian is separable in coordinates decomposable in a warped product by showing that the conditions originally given by Benenti can be reduced. Finally, we use this characterization and concircular tensors (a special type of torsionless conformal Killing tensor) to develop a general algorithm to determine when a natural Hamiltonian is separable in a special class of separable coordinates which include all orthogonal separable coordinates in spaces of constant curvature.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2013

Final summarizing report on Grant DE-SC0001014 "Separation of Highly Complex Mixtures by Two-dimension Liquid Chromatography"

The goal of our research was a fundamental investigation of methods available for the coupling of two separate chromatographic separations that would considerably enhance the individual separation power of each of these two separations. This gain arises from the combination of two independent retention mechanisms, one of them separating the components that coelute on the other column, making possible the separation of many more compounds in a given time. The two separation mechanisms used must be very different. This is possible because many retention mechanisms are available, using different kinds of molecular interactions, hydrophobic or hydrophilic interactions, polar interactions, hydrogen bonding, complex formation, ionic interactions, steric exclusion. Two methods can be used, allowing separations to be performed in space (spreading the bands of sample components on a plate covered with stationary phase layer) or in time (eluting the sample components through a column and detecting the bands leaving the column). Both offer a wide variety of possible combinations and were studied.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2014

The mechanics of pressed-pellet separators in molten salt batteries

We present a phenomenological constitutive model that describes the macroscopic behavior of pressed-pellet materials used in molten salt batteries. Such materials include separators, cathodes, and anodes. The purpose of this model is to describe the inelastic deformation associated with the melting of a key constituent, the electrolyte. At room temperature, all constituents of these materials are solid and do not transport cations so that the battery is inert. As the battery is heated, the electrolyte, a constituent typically present in the separator and cathode, melts and conducts charge by flowing through the solid skeletons of the anode, cathode, and separator. The electrochemical circuit is closed in this hot state of the battery. The focus of this report is on the thermal-mechanical behavior of the separator, which typically exhibits the most deformation of the three pellets during the process of activating a molten salt battery. Separator materials are composed of a compressed mixture of a powdered electrolyte, an inert binder phase, and void space. When the electrolyte melts, macroscopically one observes both a change in volume and shape of the separator that depends on the applied boundary conditions during the melt transition. Although porous flow plays a critical role in the battery mechanics and electrochemistry, the focus of this report is on separator behavior under flow-free conditions in which the total mass of electrolyte is static within the pellet. Specific poromechanics effects such as capillary pressure, pressure-saturation, and electrolyte transport between layers are not considered. Instead, a phenomenological model is presented to describe all such behaviors including the melting transition of the electrolyte, loss of void space, and isochoric plasticity associated with the binder phase rearrangement. The model is appropriate for use finite element analysis under finite deformation and finite temperature change conditions. The model reasonably describes the stress dependent volume and shape change associated with dead load compression and spring-type boundary conditions; the latter is relevant in molten salt batteries. Future work will transition the model towards describing the solid skeleton of the separator in the traditional poromechanics context.

25 ENERGY STORAGE↗

DOE OSTI2015

Advanced Aqueous Separation Systems for Actinide Partitioning

One of the most challenging aspects of advanced processing of used nuclear fuel is the separation of transplutonium actinides from fission product lanthanides. This separation is essential if actinide transmutation options are to be pursued in advanced fuel cycles, as lanthanides compete with actinides for neutrons in both thermal and fast reactors, thus limiting efficiency. The separation is difficult because the chemistry of Am 3+ and Cm 3+ is nearly identical to that of the trivalent lanthanides (Ln 3+ ). The prior literature teaches that two approaches offer the greatest probability of devising a successful group separation process based on aqueous processes: 1) the application of complexing agents containing ligand donor atoms that are softer than oxygen (N, S, Cl - ) or 2) changing the oxidation state of Am to the IV, V, or VI state to increase the essential differences between Am and lanthanide chemistry (an approach utilized in the PUREX process to selectively remove Pu 4+ and UO 2 2+ from fission products). The latter approach offers the additional benefit of enabling a separation of Am from Cm, as Cm(III) is resistant to oxidation and so can easily be made to follow the lanthanides. The fundamental limitations of these approaches are that 1) the soft(er) donor atoms that interact more strongly with actinide cations than lanthanides form substantially weaker bonds than oxygen atoms, thus necessitating modification of extraction conditions for adequate phase transfer efficiency, 2) soft donor reagents have been seen to suffer slow phase transfer kinetics and hydro-/radiolytic stability limitations and 3) the upper oxidation states of Am are all moderately strong oxidants, hence of only transient stability in media representative of conventional aqueous separations systems. There are examples in the literature of both approaches having been described. However, it is not clear at present that any extant process is sufficiently robust for application at the scale necessary for commercial fuel processing supporting transmutation of transplutonium elements. This research project continued basic themes investigated by this research group during the past decade. In the Fuel Cycle Research and Development program at DOE, the current favorite process for accomplishing the separation of trivalent actinides from fission product lanthanides is the TALSPEAK process. TALSPEAK is a solvent extraction method (developed at Oak Ridge National Lab in the 1960s) based on the combination of a cation exchanging extractant (e.g., HDEHP), an actinide-selective aminopolycarboxylate complexing agent (e.g., DTPA), and a carboxylic acid buffer to control pH in the range of 3-4. Considerable effort has been expended in this research group during the past 8 years to elaborate the details of TALSPEAK in the interest of developing improved approaches to the operation of TALSPEAK-like systems. In this project we focused on defining aggregation phenomena in conventional TALSPEAK separations, on supporting the development of Advanced TALSPEAK processes, on profiling the aqueous complexation kinetics of lanthanides in TALSPEAK relevant aqueous media, on the design of new diglycolamide and N-donor extractants, and on characterizing cation-cation complexes of pentavalent actinides.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2023

Rare earth separation in voltage-gated 2D MXene membranes

The separation of rare earth elements (REEs) has historically been a complicated and expensive process, producing significant amounts of pollution. To this end, MXene membranes (MXMs) have attracted researchers' interest. It has been demonstrated that MXMs are capable of separating ions and that it is possible to precisely control the separation rate by applying a voltage to the membrane. Indeed, due to their chemical nature, MXenes show outstanding electrical conductivity. However, the effect of applied voltage on the permeation rate and separation effects of iconic species remains an intriguing area of research. In this work, we demonstrate how applying different voltages (gate voltage) to a MXM affects the permeation rate of various REE ions. Our hypothesis to explain MXMs behavior towards REE is that under negative voltage, the interlayer spacing decreases due to attraction between charged MXene surfaces and intercalated cations, increasing the separation factor between REEs. Under positive voltage, the interlayer spacing increases due to repulsion between the MXene surfaces and intercalated cations. However, we demonstrate relatively poor separation capability for REEs at 1mM starting concentration and 1.0 V applied DC voltage (separation factor ~1-3). This study demonstrates the need for future experiments to observe varied experimental conditions and chemical functionalization to determine whether MXene membranes can be an efficient platform for REE separation.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Design of Multi-Stage Solvent Extraction Process for Separation of Rare Earth Elements

Flowsheet design and stage determination for the separation of rare earth elements (REEs) using solvent extraction (SX) is a challenging task because of the chemical similarity of the REEs. Low separation factors between the elements and complex equilibrium chemistry provide unique challenges to designing an efficient flowsheet for the separation of elements. The multi-stage nature of the SX process adds further complexity, making the assessment of products for a proposed design and stage combination difficult. Therefore, to develop a SX flowsheet, it is essential to quantify the performance for various design and separation conditions. This paper attempts to address the challenge by utilizing an equilibrium and process modeling approach. Results from a bench-scale study performed on a 10 g/L rare earth salt mixture were used in studying the extraction/stripping behavior and developing equilibrium models. DEHPA with TBP as a phase modifier was used as an extractant, while hydrochloric acid was utilized as a stripping agent. The results obtained were used in developing extraction/stripping models, which were integrated into a process framework of a SX train in a Matlab/Simulink environment. The models were programmed as a function block routine and used for developing a flowsheet, which was simulated for differing separation and design conditions. To identify optimum stage combinations, a particle swarm optimization (PSO) routine was developed and implemented for each SX train. Recovery and purity of elements of interest were used as objective function criteria. The stage combination leading to the minimization of the objective function was used to identify the optimum stage combination for a series of SX trains to attempt a balance of purity and recovery. The models and optimization method were implemented to separate a feed mixture containing REEs, which indicated that 99.52 and 85.41 percent purity is achievable for Yttrium and Lanthanum separation using 8-12-3 and 10-3-5 stage combination for loading, scrubbing, and striping. The model also indicated difficult separability between neodymium, praseodymium, and cerium.

Srivastava, Vaibhav (ORCID:0000000212645987)↗

NASA NTRS1974

Comparison of several methods for predicting separation in a compressible turbulent boundary layer

Several methods for predicting the separation point for a compressible turbulent boundary layer were applied to the flow over a bump on a wind-tunnel wall. Measured pressure distributions were used as input. Two integral boundary-layer methods, three finite-difference boundary-layer methods, and three simple methods were applied at five free-stream Mach numbers ranging from 0.354 to 0.7325. Each of the boundary-layer methods failed to explicitly predict separation. However, by relaxing the theoretical separation criteria, several boundary-layer methods were made to yield reasonable separation predictions, but none of the methods accurately predicted the important boundary-layer parameters at separation. Only one of the simple methods consistently predicted separation with reasonable accuracy in a manner consistent with the theory. The other methods either indicated several possible separation locations or only sometimes predicted separation.

Gerhart, P. M.↗

NASA NTRS1974

Status of flow separation prediction in liquid propellant rocket nozzles

Flow separation which plays an important role in the design of a rocket engine nozzle is discussed. For a given ambient pressure, the condition of no flow separation limits the area ratio and, therefore, the vacuum performance. Avoidance of performance loss due to area ratio limitation requires a correct prediction of the flow separation conditions. To provide a better understanding of the flow separation process, the principal behavior of flow separation in a supersonic overexpanded rocket nozzle is described. The hot firing separation tests from various sources are summarized, and the applicability and accuracy of the measurements are described. A comparison of the different data points allows an evaluation of the parameters that affect flow separation. The pertinent flow separation predicting methods, which are divided into theoretical and empirical correlations, are summarized and the numerical results are compared with the experimental points.

Schmucker, R. H.↗

NASA NTRS1983

Evaluation of Production Version of the NASA Improved Inorganic-Organic Separator

The technology of an inorganic-organic (I/O) separator, which demonstrated improved flexibility, reduced cost, production feasibility and improved cycle life was developed. Substrates to replace asbestos and waterbased separator coatings to replace the solvent based coatings were investigated. An improved fuel cell grade asbestos sheet was developed and a large scale production capability for the solvent based I/O separator was demonstrated. A cellulose based substrate and a nonwoven polypropylene fiber substrate were evaluated as replacements for the asbestos. Both the cellulose and polypropylene substrates were coated with solvent based and water based coatings to produce a modified I/O separator. The solvent based coatings were modified to produce aqueous separator coatings with acceptable separator properties. A single ply fuel cell grade asbestos with a binder (BTA) was produced. It has shown to be an acceptable substrate for the solvent and water based separator coatings, an acceptable absorber for alkaline cells, and an acceptable matrix for alkaline fuel cells. The original solvent based separator (K19W1), using asbestos as a substrate, was prepared.

Sheibley, D.↗

NASA NTRS1985

Analysis of transitional separation bubbles on infinite swept wings

A previously developed two-dimensional local inviscid-viscous interaction technique for the analysis of airfoil transitional separation bubbles, ALESEP (Airfoil Leading Edge Separation), has been extended for the calculation of transitional separation bubbles over infinite swept wings. As part of this effort, Roberts' empirical correlation, which is interpreted as a separated flow empirical extension of Mack's stability theory for attached flows, has been incorporated into the ALESEP procedure for the prediction of the transition location within the separation bubble. A series of two-dimensional calculations are presented as a verification of the prediction capability of the interaction technique with this transition model. Numerical tests have shown that this two-dimensional natural transition correlation may also be applied to transitional separation bubbles over infinite swept wings. Results of the interaction procedure are compared with Horton's detailed experimental data for separated flow over a swept plate which demonstrates the accuracy of the present technique. The principal conclusion of this paper is that the prediction of transitional separation bubbles over two-dimensional or infinite swept geometries is now possible using the present interacting boundary layer approach.

Davis, R. L.↗

NASA NTRS1987

An analysis of the crossover between local and massive separation on airfoils

Massive separation on airfoils operating at high Reynolds number is an important problem to the aerodynamicist, since its onset generally determines the limiting performance of an airfoil, and it can lead to serious problems related to aircraft control as well as turbomachinery operation. The phenomenon of crossover between local separation and massive separation on realistic airfoil geometries induced by airfoil thickness is investigated for low speed (incompressible) flow. The problem is studied both for the asymptotic limit of infinite Reynolds number using triple-deck theory, and for finite Reynolds number using interacting boundary-layer theory. Numerical results are presented which follow the evolution of the flow as it develops from a mildly separated state to one dominated by the massively separated flow structure as the thickness of the airfoil geometry is systematically increased. The effect of turbulence upon the evolution of the flow is considered, and the impact is significant, with the principal effect being the suppression of the onset of separation. Finally, the effect of surface suction and injection for boundary-layer control is considered. The approach which was developed provides a valuable tool for the analysis of boundary-layer separation up to and beyond stall. Another important conclusion is that interacting boundary-layer theory provides an efficient tool for the analysis of the effect of turbulence and boundary-layer control upon separated vicsous flow.

Barnett, M.↗