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DOE OSTI2019

Effects of Nozzle Radial Position, Separation Angle, and Gas Flow Partitioning on the Mixing, Eye Area, and Wall Shear Stress in Ladles Fitted with Dual Plugs

Mixing time, slag eye area, and wall shear stress in a ladle fitted with dual plugs have been studied as a function of operating variables, namely, gas flow rate, radial nozzle position, separation angle between nozzles and flow rate partitioning. While the mixing time and slag eye area have been experimentally investigated in a scaled water model (with and without a top slag layer), the shear stress on the vessel wall has been studied computationally via a RANS-based turbulent, three-dimensional coupled Eulerian–Lagrangian (VOF-DPM), multiphase flow model. Experimental and computational results have indicated that the mixing, eye area, and wall shear stress depend on the gas flow rate, i.e., while mixing efficiency increases with the increasing gas flow rate, the slag eye area, and wall shear stress, in contrast, become more pronounced with the increasing gas flow, leading to an undesirable operating regime. The radial nozzle position, separation angle between the nozzles and flow rate partitioning at any given flow rate also influence the ladle process performance, influencing the mixing, eye area, and wall shear stress, albeit to a varied degree. Within the range of operating conditions studied, an expected inverse correspondence between mixing time and shear behavior was observed. Experimental and computational results in conjunction have indicated that the best arrangement of porous plugs or gas injection nozzles for superior ladle process performance is dependent on the gas flow rate and is specific to the desired objective (i.e., decreasing the mixing time, or slag eye area and wall shear stress). Hence, a unique gas injection practice cannot and should not be suggested as the optimum for ladle metallurgy in steelmaking. Nevertheless, if the mixing time is the parameter of primary interest, a nozzle configuration with equal flow partitioning (1:1) between the nozzles and identical nozzle radial positions (0.7R/0.7R, 45 deg) should suffice for both low and high gas flow rates. In contrast, a nonidentical nozzle radial position (0.7R/0.5R, 90 deg) and an unequal gas flow rate per nozzle (1:3) appear preferable if both ladle eye and shear stresses, rather than mixing, are the issues of concern.

36 MATERIALS SCIENCE↗

DOE OSTI2018

Criticality concerns of a group actinide co-crystallization separations approach to used nuclear fuel recycling

We report the co-crystallization of hexavalent actinides with uranyl nitrate hexahydrate has been established as a viable approach to achieving group actinide separation in used nuclear fuel recycle while avoiding the difficulties associated with the solvent-extraction process altogether. A preliminary neutronics safety analysis has been performed to alleviate criticality concerns associated with this group hexavalent actinide co-crystallization approach. The basic uranyl nitrate hexahydrate material compositions used are representative of used fuel found at commercial pressurized water reactors all around the U.S. This material is subsequently doped with various percentages of either typical reactor grade plutonium or with the total transuranic vector, replacing the uranium atoms in the crystal lattice structure. Infinite and effective neutron multiplication factors were calculated using the state-of-the-art Monte Carlo neutron transport code MCNP in a variety of plausible material configurations, assuming an acceptable safety limit for criticality to be an effective neutron multiplication factor less than 0.95. The results indicate that the crystal structures form a very subcritical intrinsic geometry even with six water molecules being incorporated into the crystal structure. In conclusion, the results of this research suggest that significant opportunity exists for the safe transfer of the group actinide separation approach from a laboratory to an operational scale.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2017

Quadratic time dependent Hamiltonians and separation of variables

Time dependent quantum problems defined by quadratic Hamiltonians are solved using canonical transformations. The Green’s function is obtained and a comparison with the classical Hamilton–Jacobi method leads to important geometrical insights like exterior differential systems, Monge cones and time dependent Gaussian metrics. The Wei–Norman approach is applied using unitary transformations defined in terms of generators of the associated Lie groups, here the semi-direct product of the Heisenberg group and the symplectic group. A new explicit relation for the unitary transformations is given in terms of a finite product of elementary transformations. The sequential application of adequate sets of unitary transformations leads naturally to a new separation of variables method for time dependent Hamiltonians, which is shown to be related to the Inönü–Wigner contraction of Lie groups. The new method allows also a better understanding of interacting particles or coupled modes and opens an alternative way to analyze topological phases in driven systems. - Highlights: • Exact unitary transformation reducing time dependent quadratic quantum Hamiltonian to zero. • New separation of variables method and simultaneous uncoupling of modes. • Explicit examples of transformations for one to four dimensional problems. • New general evolution equation for quadratic form in the action, respectively Green’s function.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2021

Traction-separation response of bilayer graphene interfaces: The role of an intercalated single atomic layer of water molecules and hydroxyl groups

Molecular dynamics simulations of the normal and shear traction-separation response of dry and wet bilayer graphene interfaces were performed. The influence of a single, atomic layer of water molecules sandwiched between graphene layers and hydroxyl functionalization on one or both layers were investigated. Hydroxyl groups provided a shielding effect during normal separation while favoring stick-slip friction under sliding conditions. The single, atomic layer of water molecules confined between hydrophilic and asymmetric hydrophobic/hydrophilic surfaces was found to ease sliding friction. The mechanisms arose from the balance between the attractive and repulsive graphene/water interactions through bridges of single water molecules between the two surfaces and the structure of the water monolayer under confinement for which an out-of-plane water/water hydrogen bond network could not be developed. The single, atomic layer of water molecules reduced the sliding friction the most when both surfaces were hydrophilic and lowered the sliding friction of the asymmetric hydrophobic/hydrophilic interfaces to that when both surfaces were hydrophobic. An optimal hydroxyl surface coverage of less than 10% may exist for efficient water lubrication, with diminishing effect with increasing number of hydroxyl groups. Finally, the findings offer a design strategy for assembling bilayer graphene interfaces with tailored friction and sliding contact properties.

36 MATERIALS SCIENCE↗

DOE OSTI2022

A parametric approach to identify synergistic domains of process intensification for reactive separation

Process intensification aims to combine multiple tasks within multi-functional units to drastically improve economic, energy or sustainability metrics of a chemical process. Limited work exists to systematically identify the synergistic domains where intensification outperforms its nonintensified counterpart. In this work, we computationally derive the synergistic domains of a reactive separation system. Specifically, we first postulate general models for both intensified and nonintensified systems. We use these models to generate data to train a ReLU-type artifical neural network (ANN). Further, the trained ReLU-NN model is formulated as a multi-parametric mixed-integer linear program (mp-MILP), and the critical regions of this mp-MILP define the synergistic feasible domains of intensification. We have derived these synergistic domains of vapor–liquid equilibrium (VLE)-based reactive separation for several industrial applications. These synergistic domains enable quick screening of properties that favor intensification.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

A fully light-driven approach to separate carbon dioxide from emission streams

Carbon capture from industrial point sources is an essential component of the global effort to mitigate climate risks. However, traditional approaches require significant energy input—often provided, counterproductively, by fossil fuel combustion. Using sunlight directly as the energy source would significantly improve the energy efficiency of carbon capture processes. Herein, we report the first fully visible-light-driven CO 2 separation system, in which carbon capture is achieved via the photoenolization/addition reaction of inexpensive 2-methylbenzophenone with CO 2 , and CO 2 release is realized through an intramolecular photodecarboxylation reaction. Finally, this system operates isothermally, works with natural sunlight, and facilitates CO 2 removal from natural gas flue emissions, providing a blueprint for other non-thermal chemical separations.

Ahmad, Bayu I. Z. [Cornell Univ., Ithaca, NY (Unit↗

DOE OSTI2026

Separation of radium and actinium in acetic acid/acetate solutions using TK101 resin

Here, the uptake and elution behavior of Ra and Ac was studied on TK101 resin using acetic acid and acetate buffer (acetic acid/lithium acetate) solutions. There is high extraction of Ra (>10 3 ) over a wide range of acetic acid concentrations (0.02 to 4 M) with slightly lower extraction (>10 2 ) in the acetate buffer solutions (pH 3.9 to 5.6). The Ac extraction is considerably lower with a maximum D w of ∼100, and negligible extraction at high acetic acid concentrations (> 1 M) and in the acetate buffer solutions. The difference in D w can be leveraged for highly efficient separations of Ac from Ra, with no detectable Ra in the Ac fractions and high Ac yields (∼100%). These separations may be useful for radiopharmaceutical applications as the Ac purity is extremely high and the elution conditions can be optimized to be biologically safe and appropriate for chelation to molecules relevant to targeted alpha therapy.

and nuclear chemistry↗

DOE OSTI2026

Direct regeneration of degraded LiFePO4 cathodes via a separator-enabled prelithiation strategy

A persistent challenge in lithium-ion batteries is the loss of active lithium due to the solid electrolyte interphase (SEI) formation and associated side reactions. While prelithiation employing lithium replenishment separator (LRS) has been proven effective in compensating for lithium loss, previous studies have largely been accompanied by gas evolution or solid residue formation during the prelithiation process. To surmount this challenge, we present a LRS based on 4-fluoro-1,2-dihydroxybenzene lithium salt (LiDF), capable of mitigating lithium loss while producing decomposition products that integrate directly into the electrolyte as functional additives which can assist with the stability of the SEI, free from gas or solid formation, thus establishing a sustainable and environmentally benign strategy for lithium compensation. Incorporation of the LRS enables the pristine LiFePO4||graphite (Gr) full cell to achieve 10.8% higher capacity than the cell with a polypropylene separator (PPS) after 200 cycles at 0.5C. Remarkably, the degraded LiFePO4 (D-LFP)||Gr full cell with the LRS exhibits a 135.8% capacity improvement over the PPS-based cell after 500 cycles. These findings establish the LRS as a powerful approach for both boosting high-performance lithium-ion batteries and recovering the capacity of degraded batteries.

Tao, Fujun↗

DOE OSTI2019

Method for separation of coal conversion products from oxygen carriers

Complete fuel conversion represents an important, but unresolved, aspect in Chemical Looping Combustion (CLC). Different system design approaches are currently being investigated to maximize carbon conversion in the fuel reactor. To achieve greater than ninety percent conversion of the fuel in “fluid-bed” type reducers will require that CLC systems be equipped with additional process equipment to ensure that unburnt fuel leaving the reducer is minimized. This paper presents results obtained from a laboratory test system simulating a char stripper design comprising two components; one for separating large char particles, based on material density differentials, and another for removing small char particles from the oxygen carrier (OC) leaving the reducer, based on elutriation. A test unit was designed, built and operated to identify optimum conditions for separating OC material from unburnt solid fuel – char. The results obtained are necessary for designing a high temperature unit operated at temperatures expected within a CLC system.

01 COAL, LIGNITE, AND PEAT↗

DOE OSTI2017

Separation of chemical groups from bio-oil aqueous phase via sequential organic solvent extraction

Bio-oil aqueous phase contains a considerable amount of furans, alcohols, ketones, aldehydes and phenolics besides the major components of organic acids and anhydrosugars. The complexity of bio-oil aqueous phase limits its efficient utilization. To improve the efficiency of bio-oil biorefinery, this study focused on the separation of chemical groups from bio-oil aqueous phase via sequential organic solvent extractions. Due to their high recoverability and low solubility in water, four solvents (hexane, petroleum ether, chloroform, and ethyl acetate) with different polarities were evaluated, and the optimum process conditions for chemical extraction were determined. Chloroform had high extraction efficiency for furans, phenolics, and ketones. In addition to these chemical groups, ethyl acetate had high extraction efficiency for organic acids. The sequential extraction by using chloroform followed by ethyl acetate rendered that 62.2 wt.% of original furans, ketones, alcohols, and phenolics were extracted to chloroform, over 62 wt.% acetic acid was extracted to ethyl acetate, resulting in a high concentration of levoglucosan (~53.0 wt.%) in the final aqueous phase. Chemicals separated via the sequential extraction could be used as feedstocks in biorefinery using processes such as catalytic upgrading of furans and phenolics to hydrocarbons, fermentation of levoglucosan to produce alcohols and diols, and hydrogen production from organic acids via microbial electrolysis.

09 BIOMASS FUELS↗

DOE OSTI2023

Class-based separations of mixed solid–liquid systems with condensable solvent washing and extraction: The dilemma of pizza box recycling

As primary feedstocks deplete across the world, raw material extraction becomes increasingly expensive. Awareness of the environmental impact of primary extraction has motivated the development of energy- and reagent-efficient methods for material reuse. This work confronts an emblematic challenge of modern recycling: the soiled pizza box. While the fibers constituting corrugated cardboard are generally recyclable, pizza contaminants such as sauces and oils complicate their reuse, resulting in municipal prohibitions on the recycling of used pizza boxes in cardboard recycling streams and a representative of 275 kg/year per US household of food waste that is directed to landfill. This challenge is common to many materials, and engineering strategies must be developed to tackle complex/mixed feedstocks. To address the mixed composition of the pizza box (and similar materials), an environmentally benign, non-toxic organic solvent is applied to remove and fractionate components from mixed materials. The solvent employed in this process, dimethyl ether (DME), is a condensable hygroscopic gas, which facilitates its removal and recovery for reuse. Further, the results of this study indicate that 1) DME is capable of solubilizing and extracting components from soiled cardboard and other materials, (resulting in cardboard drier than new/unused cardboard) facilitating its recycling, and 2) the DME-soluble components of the system phase separate into aqueous and fatty acid/oil fractions (potentially ~27.5 kg/year per US household). Condensable solvent-driven washing and extraction enable the efficient separation of multiple intermediate product streams, suggesting a pathway to enable technology development necessary for achieving clean production in a circular economy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2017

Lyapunov spectrum of the separated flow around the NACA 0012 airfoil and its dependence on numerical discretization

We investigate the impact of numerical discretization on the Lyapunov spectrum of separated flow simulations. The two-dimensional chaotic flow around the NACA 0012 airfoil at a low Reynolds number and large angle of attack is considered to that end. Time, space and accuracy-order refinement studies are performed to examine each of these effects separately. Numerical results show that the time discretization has a small impact on the dynamics of the system, whereas the spatial discretization can dramatically change them. Also, the finite-time Lyapunov exponents associated to unstable modes are shown to be positively skewed, and quasi-homoclinic tangencies are observed in the attractor of the system. The implications of these results on flow physics and sensitivity analysis of chaotic flows are discussed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2023

Numerical evaluation of photosensitive tracers as a strategy for separating surface and subsurface transient storage in streams

For this work, we numerically evaluated photosensitive tracers as a potential strategy for separating the effects of surface and hyporheic storage zones (SSZs and HSZs, respectively) on stream corridor transport. Correctly separating HSZ and SSZ effects is critical to estimating the hydro-biogeochemical function of a stream because HSZs and SSZs expose solutes to significantly different biogeochemical conditions, like sunlight exposure, microbial processes, and oxygen availability. Our numerical experiments used a multiscale river-corridor transport model implemented in the ATS code, which accommodates multiple storage zones with distinct travel time distributions and biogeochemical reactions. For parameter inferences, we used Bayesian inverse modeling. We found that breakthrough curves for photo-decaying tracers from day and night injection can delineate surface and hyporheic transient storage contributions, but only when interpreted jointly through a two-storage zone model. Numerical experiments that used only daytime injection or interpreted breakthrough curves with a single storage zone model yielded good fit to breakthrough curves, but parameter estimates were biased and controlling processes misattributed, examples of good model fits for the wrong reasons. Using those biased parameter estimates in reactive transport simulations resulted in significantly different projections of denitrification, which underscores the potential for stream function to be mischaracterized if tracer tests are interpreted through an inappropriately simplified model for transient storage. More generally, this study highlights the role of modeling in evaluating the experimental design and identifying the potential of system mischaracterization and its implications.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2020

Accelerating nuclear fuel development and qualification: Modeling and simulation integrated with separate-effects testing

In this work, an approach to transform and accelerate nuclear fuel development and qualification is outlined. The approach exploits advanced modeling and simulation at the outset to inform constituent and system selection and to enable integral fuel performance analyses. Analyses using these tools identify and prioritize the most important fuel performance parameters and phenomena for subsequent targeted characterization with separate-effects tests. Separate-effects testing spans out-of-pile and in-pile tests and is meant to iterate with and inform engineering-scale integral fuel performance analyses throughout the development process. Exercising this cycle in an agile fashion will increase confidence in the integral fuel performance predictions while reducing uncertainties. This process sets the stage for executing a much more limited set of well-defined integral irradiation tests designed to validate engineering-scale fuel performance codes and to confirm the performance and safety of the fuel system under prototypic conditions. This approach will reduce the time for development and qualification of a new fuel system, and it will also reduce associated costs.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2019

Polydopamine-treated three-dimensional carbon fiber-coated separator for achieving high-performance lithium metal batteries

The development of safe and high-performance lithium (Li) metal anodes has been a challenging issue that has not been addressed for decades. In this study, we have developed a thermally stable polydopamine-treated three-dimensional (3D) carbon fiber-coated separator (P3D-CFS) using an economical and environment-friendly process. P3D-CFS has a conductive coating layer that is used as a 3D hosting structure, which does not cause morphological changes in the Li metal anode. As a result, the unit cells (LiMn2O4/Li metal) employing P3D-CFS improve the cycle performance and rate capability compared to commercial polyethylene (PE) separators. P3D-CFS maintained 83.1% of the initial discharge capacity at the 400th cycle, whereas bare PE maintains only 74.3% of the initial discharge capacity after the 250th cycle (C/2?=?0.5?mA?cm-2). P3D-CFS maintains 42.8% of the initial discharge capacity at a 7C rate (7?mA?cm-2), whereas only 0.19% is maintained by bare PE under the same condition. Owing to the thermally stable properties of P3D-CFS, the open-circuit voltage of the unit cells (LiMn2O4/graphite) that employed P3D-CFS is maintained for over 60?min?at 140?°C, whereas the unit cells that employed bare PE show a sudden voltage drop after only 3?min.

Oh, Jeonghun↗

DOE OSTI2022

Fast charging of Li-ion cells: Effect of separator membranes and mapping of “safe lines” to avoid Li plating

An experimental method is introduced that uses microprobe Li/Cu reference electrodes to map "safe" charging regimes to avoid Li metal plating on graphite anodes at rates to 8C. With this method, a Li-ion cell closely approaches the Li plating condition but avoids descending into this regime. This "safe" approach is used to demonstrate effects of the microporous separator on Li plating in cells consisting of a layered nickel-manganese -cobalt oxide cathode and graphite anode. We argue that most of the difference in behaviors for different separators arises from time delayed Li + ion percolation through the membrane. In conclusion, our study suggests that explicitly treating kinetics of phase transitions in the lithiated graphite anode is essential for electrochemical models predicting "safe" lines for fast charging cells.

25 ENERGY STORAGE↗

DOE OSTI2017

Synthesis of zeolitic imidazolate framework-69 for adsorption separation of ethane and ethylene

The zeolitic imidazolate framework ZIF-69 with topology of GME has been synthesized successfully via a facile hydrothermal synthetic method, and characterized by X-ray diffraction (XRD), scanning electron microscopy (SEM), transmission electron microscopy (TEM), nitrogen adsorption-desorption measurements, thermal gravimetric analysis (TGA) and X-ray photoelectron spectroscopy (XPS). The ethane/ethylene separation potential was measured by single-component adsorption isotherms, and the selectivity was calculated based on the ideal adsorbed solution theory (IAST). SEM and TEM images confirmed that the as-synthesized seeds possessed a well-crystallized and uniform morphology, appearing as a flat hexagonal prism with double hexagonal pyramid heads. The obtained ZIF-69 exhibited a higher adsorption capacity of C{sub 2}H{sub 6} over C{sub 2}H{sub 4} at 100 kPa, and the C{sub 2}H{sub 6}/C{sub 2}H{sub 4} adsorption selectivity was about 1.7 at below 100 kPa. The outcome would provide a new insight into the study on the effective separation of ethane/ethylene using different topological structures of ZIFs. - Highlights: • The well-crystallized and uniform ZIF-69 seeds were successfully synthesized. • ZIF-69 exhibited great preferential adsorption of C{sub 2}H{sub 6} over C{sub 2}H{sub 4}, with the C{sub 2}H{sub 6} adsorption capacity of 2.2 mmol/g. • C{sub 2}H{sub 6}/C{sub 2}H{sub 4} adsorptive selectivity was about 1.7 at pressure below 100 kPa. • The isosteric heat of C{sub 2}H{sub 6} was around 26 kJ/mol, much lower compared to those π -complexation sorbents.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2017

A microporous metal–organic framework for selective C{sub 2}H{sub 2} and CO{sub 2} separation

A quartzlike metal–organic framework with interesting one dimensional channel has been synthesized. It exhibits considerable acetylene and carbon dioxide uptake of 41.5 and 24.6 cm{sup 3} g{sup −1}, respectively, and relatively high selectivity for separation of C{sub 2}H{sub 2}/C{sub 2}H{sub 4}, C{sub 2}H{sub 2}/CH{sub 4}, CO{sub 2}/CH{sub 4} and CO{sub 2}/N{sub 2} at ambient condition. - Graphical abstract: A quartzlike topology metal−organic framework exhibits relatively high selectivity for separation of C{sub 2}H{sub 2}/C{sub 2}H{sub 4}, C{sub 2}H{sub 2}/CH{sub 4}, CO{sub 2}/CH{sub 4} and CO{sub 2}/N{sub 2} at ambient condition. Display Omitted - Highlights: • We firstly explored the selective adsorption of C{sub 2}H{sub 2} and CO{sub 2} over other gases in QMOF-1. • QMOF-1 shows considerable adsorption capacity for C{sub 2}H{sub 2} and CO{sub 2}. • Selectivity for C{sub 2}H{sub 2}/C{sub 2}H{sub 4}, C{sub 2}H{sub 2}/CH{sub 4}, CO{sub 2}/CH{sub 4} and CO{sub 2}/N{sub 2} mixtures were evaluated.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗