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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Facets control charge separation during photoelectrochemical water oxidation with strontium titanate (SrTiO 3 ) single crystals

The photocatalytic overall water splitting reaction provides a pathway to hydrogen fuel from sunlight. Photocatalysts must achieve the reaction without the application of an external bias, which requires an effective charge separation mechanism. Photolabeling studies and electrostatic simulations for the well-known CoOOH/Al:SrTiO 3 /Rh/Cr 2 O 3 photocatalyst suggest that charge separation is driven by work function differences at the (100) and (110) facets of SrTiO 3 , which are electron and hole selective, respectively. Here we use hydrogen annealed SrTiO 3–x single crystals to obtain the first quantitative assessment of the charge separation ability of the (100), or (110), or (111) facets during oxygen evolution. Under UV illumination (60 mW cm –2 ), the crystals exhibit variable water oxidation photocurrents (0.34, 0.82, 1.36 mA cm –2 at 1.23 V versus RHE) and photovoltage values of 1.40, 1.52 and 1.52 V for (100), (110), and (111) SrTiO 3–x , respectively. A surface photovoltage increase in that same order (0.31 V < 0.57 V < 0.67 V) is confirmed independently with vibrating Kelvin probe surface photovoltage spectroscopy (VKP-SPV) under 375 nm (1.91 mW cm –2 ) illumination. Mott Schottky measurements in aqueous K 3/4 [Fe(CN) 6 ] reveal facet-dependent flatband positions of –0.58, –0.71, and –0.74 V RHE for the (100), (110), and (111) crystals respectively. This confirms that the photoelectrochemical water oxidation performance of SrTiO 3–x crystals is controlled by the work function of each facet, which determines the electron transfer barrier height of the respective solid–liquid junctions. After correcting for differences in electron donor concentrations, barriers are found to increase in the order (100) < (111) < (110) and differ by as much as 0.16 eV, similar to an earlier prediction. Altogehter, these results explain the charge separation mechanism in SrTiO 3 photocatalysts and highlight the need for faceted semiconductor crystals as light absorbers in particle-based photocatalysts.

08 HYDROGEN↗
DOE OSTI2015

Determination of the separation efficiencies of a single-stage cryogenic distillation setup to remove krypton out of xenon by using a {sup 83m}Kr tracer method

The separation of krypton and xenon is of particular importance for the field of direct dark matter search with liquid xenon detectors. The intrinsic contamination of the xenon with radioactive {sup 85}Kr makes a significant background for these kinds of low count-rate experiments and has to be removed beforehand. This can be achieved by cryogenic distillation, a technique widely used in industry, using the different vapor pressures of krypton and xenon. In this paper, we present an investigation on the separation performance of a single stage distillation system using a radioactive {sup 83m}Kr-tracer method. The separation characteristics under different operation conditions are determined for very low concentrations of krypton in xenon at the level of {sup 83m}Kr/Xe = 1.9 ⋅ 10{sup −15}, demonstrating, that cryogenic distillation in this regime is working. The observed separation is in agreement with the expectation from the different volatilities of krypton and xenon. This cryogenic distillation station is the first step on the way to a multi-stage cryogenic distillation column for the next generation of direct dark matter experiment XENON1T.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2016

Insights into collaborative separation process of photogenerated charges and superior performance of solar cells

ZnO nanowires/Cu{sub 4}Bi{sub 4}S{sub 9} (ZnO/CBS) and ZnO nanowires/CBS-graphene nanoplates (ZnO/CBS-GNs), as well as two types of solar cells were prepared. The photovoltaic responses of CBS-GNs and ZnO/CBS-GNs can be improved with incorporation of GNs. The transient surface photovoltage (TPV) can provide detailed information on the separation and transport of photogenerated carriers. The multichannel separation process from the TPVs indicates that the macro-photoelectric signals can be attributed to the photogenerated charges separated at the interface of CBS/GNs, rather than CBS/ZnO. The multi-interfacial recombination is the major carrier loss, and the hole selective p-V{sub 2}O{sub 5} can efficiently accelerate the charge extraction to the external circuit. The ZnO/CBS-GNs cell exhibits the superior performance, and the highest efficiency is 10.9%. With the adequate interfaces of CBS/GNs, GNs conductive network, energy level matching, etc., the excitons can easily diffuse to the interface of CBS/GNs, and the separated electrons and holes can be collected quickly, inducing the high photoelectric properties. Here, a facile strategy for solid state solar cells with superior performance presents a potential application.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

External strain-enhanced cysteine enantiomeric separation ability on alloyed stepped surfaces

Using density functional theory with an accurate treatment of van der Waals interactions, we investigate the enantioselective recognition and separation of chiral molecules on stepped metal surfaces. Our calculations demonstrate that the separation ability of metal substrates can be significantly enhanced by surface decoration and external strain. For example, applying 2% tensile strain to the Ag-alloyed Au(532) surface leads to a dramatic increase (by 89%) in cysteine enantioselectivity as compared to that of pristine Au(532). Analysis on the computed binding energies shows that the interaction energy is the predominant factor that affects the separation efficiency in strongly bound systems. Furthermore our study presents a new strategy to modify the enantioselectivity of stepped metal surfaces and paves the way for exploring high efficiency chiral separation technology in pharmaceutical industry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Integrated Hydrogen Sensor and Separator for Parabolic Trough Expansion Tanks

The National Renewable Energy Laboratory (NREL) and Acciona Energy USA Global are developing and implementing a process that addresses the issue of hydrogen buildup in parabolic trough power plants. Our method selectively removes hydrogen from the expansion tanks of the power plant to control hydrogen levels in the circulating heat-transfer fluid (HTF). As part of this effort, we developed a sensor that measures hydrogen partial pressure in the expansion-tank headspace gas. During previous work, we demonstrated that our sensor measures hydrogen levels over a wide range of partial pressure from 1.33 mbar down to 0.003 mbar. In this paper, we report our most recent work, in which we conceived and developed an integrated process module that performs both hydrogen sensing and separating functions. The sensor/separator measures hydrogen partial pressure in the headspace gas in the same way as our original sensor design. Additionally, the integrated module separates hydrogen from the headspace gas to reduce hydrogen to the level needed to maintain the performance of receivers in the collector field. Sensor data from the integrated module also provide an estimate of the rate at which hydrogen is being extracted from the headspace gas. We designed and fabricated a laboratory-scale integrated module and determined its performance in our laboratory at NREL. Testing showed that the module performed as expected in both sensing and separating modes. The accuracy of the sensing function was +/-10%. The hydrogen extraction rate for the separating mode was consistent with our modeling predictions. The primary benefit of this module is its simple design, both in terms of function and incorporation into the HTF subsystem of the power plant. The integrated module can be installed close to the HTF expansion tanks, where it draws headspace gas from the tanks, removes hydrogen, and returns the treated gas back to the tanks. We are currently installing a test-scale process at the Nevada Solar One (NSO) power plant to demonstrate this process and determine its operational performance. Results from the test-scale process will be used to specify and design the full-scale process that will be installed at NSO.

14 SOLAR ENERGY↗
DOE OSTI2024

Metastable precipitation and ion–extractant transport in liquid–liquid separations of trivalent elements

The extractant-assisted transport of metal ions from aqueous to organic environments by liquid–liquid extraction has been widely used to separate and recover critical elements on an industrial scale. While current efforts focus on designing better extractants and optimizing process conditions, the mechanism that underlies ionic transport remains poorly understood. Here, we report a nonequilibrium process in the bulk aqueous phase that influences interfacial ion transport: the formation of metastable ion–extractant precipitates away from the liquid–liquid interface, separated from it by a depletion region without precipitates. Although the precipitate is soluble in the organic phase, the depletion region separates the two and ions are sequestered in a long-lived metastable state. Since precipitation removes extractants from the aqueous phase, even extractants that are sparingly soluble in water will continue to be withdrawn from the organic phase to feed the aqueous precipitation process. Solute concentrations in both phases and the aqueous pH influence the temporal evolution of the process and ionic partitioning between the precipitate and organic phase. Aqueous ion–extractant precipitation during liquid–liquid extraction provides a reaction path that can influence the extraction kinetics, which plays an important role in designing advanced processes to separate rare earths and other minerals.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Development of Chemical Procedures for Isotope Harvesting: Separation of Trace Hafnium from Tungsten

The separation of trace hafnium from bulk tungsten alloys is of interest for isotope harvesting at the National Superconducting Cyclotron Laboratory and the Facility for Rare Ion Beams because 172 Hf, the parent of 172 Lu, accumulates in tungsten alloy beam blockers at these facilities. In this work, a procedure for the separation of trace hafnium from a bulk tungsten alloy (454 g) was established using tracer isotopes ( 175 Hf, 88 Zr, 173 Lu, and 88 Y). Here, the procedure employed dissolution in an HF–HNO 3 solution followed by a calcium fluoride precipitation, and then extraction chromatography was used for more selective separation steps. Two stages of column separations using LN resin (HDEHP based) and TRU resin (CMPO based) were performed. Gamma-ray spectroscopy and mass spectrometry were used to analyze the final hafnium sample and follow the steps in the chemical processing. Furthermore, the final recovery of hafnium was high (90 ± 8)%, and the mass of tungsten and other transition metals was reduced to near background levels (as determined by ICP-MS of the blank acid solutions). Zirconium follows hafnium quantitatively in this procedure; there was no detectable 173 Lu in the final hafnium sample.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2026

Transition Metals Separation with Commercial Neutral Extractants – A Review

The increasing use of extraction chromatography resins across fields such as hydrometallurgy, nuclear medicine, and environmental analysis has created a need for a deeper understanding of their interactions with transition metals. Despite extensive research on f-element separations, the behavior of transition metals in these systems remains relatively understudied. This review provides a comprehensive overview of the current state of knowledge on the extraction behavior of transition metals with neutral extractants, including TODGA, TEHDGA, TBP, and CMPO, and their corresponding resins, such as DGA, BDGA, UTEVA, TBP, and TRU. The review summarizes extraction data, extracted complex coordination environments, separation reaction stoichiometries, and associated thermodynamics, highlighting inconsistencies and knowledge gaps in the literature. The study emphasizes the need for further research using spectroscopy and computational methods to elucidate extraction mechanisms and to improve the efficiency and selectivity of transition metal separations. By identifying areas for future research and development, this review aims to stimulate advancements in the field and promote the development of innovative separation technologies. The implications of this research are far-reaching, with potential applications in nuclear waste management, nuclear forensics, metal recovery, and environmental remediation. Overall, this review provides a foundation for future studies on the extraction of transition metals using neutral extractants and resins.

Wall, Nathalie A.↗
DOE OSTI2015

On separate universes

The separate universe conjecture states that in General Relativity a density perturbation behaves locally (i.e. on scales much smaller than the wavelength of the mode) as a separate universe with different background density and curvature. We prove this conjecture for a spherical compensated tophat density perturbation of arbitrary amplitude and radius in ΛCDM. We then use Conformal Fermi Coordinates to generalize this result to scalar perturbations of arbitrary configuration and scale in a general cosmology with a mixture of fluids, but to linear order in perturbations. In this case, the separate universe conjecture holds for the isotropic part of the perturbations. The anisotropic part on the other hand is exactly captured by a tidal field in the Newtonian form. We show that the separate universe picture is restricted to scales larger than the sound horizons of all fluid components. We then derive an expression for the locally measured matter bispectrum induced by a long-wavelength mode of arbitrary wavelength, a new result which in standard perturbation theory is equivalent to a relativistic second-order calculation. We show that nonlinear gravitational dynamics does not generate observable contributions that scale like local-type non-Gaussianity f{sup loc}{sub NL}, and hence does not contribute to a scale-dependent galaxy bias Δ b ∝ k{sup −2} on large scales; rather, the locally measurable long-short mode coupling assumes a form essentially identical to subhorizon perturbation theory results, once the long-mode density perturbation is replaced by the synchronous-comoving gauge density perturbation. Apparent f{sup loc}{sub NL}-type contributions arise through projection effects on photon propagation, which depend on the specific large-scale structure tracer and observable considered, and are in principle distinguishable from the local mode coupling induced by gravity. We conclude that any observation of f{sup loc}{sub NL} beyond these projection effects signals a departure from standard single-clock inflation.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Separability of H 2 O molecular potential surfaces in hyperspherical coordinates via adiabatic approximation

An adiabatic scheme for separation of the three-dimensional (3D) nuclear dynamics on the ground electronic Born-Oppenheimer potential energy surface of an H 2 O molecule in hyperspherical coordinates is presented. It is found that the three vibrational modes are weakly coupled and the 3D vibrational wave function can be approximated as a product of three separable functions: one represented by the hyperradius and two by the two hyperangles individually. Additionally, this framework is then used for investigation of the formation and the role of a saddlelike barrier arising in the two hyperspherical angles that is to moderate the OH + H dissociation process. In order to test the validity of the framework, vibrational states with energies up to 19 500 cm -1 are constructed under the assumptions of adiabaticity and separability and compared to full three-dimensional high-precision numerical calculations yielding remarkable correspondence. As a result we present a simple construction scheme for separated molecular vibration states as the first step towards theoretical investigation of laser-driven molecular dynamics of triatomic molecules.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2017

Semilocal exchange hole with an application to range-separated density functionals

The exchange-correlation hole is a central concept in density functional theory. It not only provides justification for an exchange-correlation energy functional but also serves as a local ingredient for nonlocal range-separated density functionals. However, due to the nonlocal nature, modeling the conventional exact exchange hole presents a great challenge to density functional theory. In this work, we propose a semilocal exchange hole underlying the Tao-Perdew-Staroverov-Scuseria (TPSS) meta-generalized gradient approximation functional. Our model is distinct from previous ones not only at small separation between an electron and the hole around the electron but also in the way it interpolates between rapidly varying and slowly varying densities. Here the interpolation is determined by the wave-vector analysis on the infinite-barrier model for a jellium surface. Numerical tests show that our exchange-hole model mimics the conventional exact one quite well for atoms. As a simple application, we apply the hole model to construct a TPSS-based range-separated functional. We find that this range-separated functional can substantially improve the band gaps and barrier heights of TPSS, without losing much accuracy for atomization energies.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Separability of the Klein-Gordon equation for rotating spacetimes obtained from Newman-Janis algorithm

In the literature, the Newman-Janis algorithm (NJA) has been widely used to construct stationary and axisymmetric spacetimes to describe rotating black holes. In addition, it has been recently shown that the general stationary and axisymmetric spacetime generated through NJA allows the complete separability of the null geodesic equations. In fact, the Hamilton-Jacobi equation in this spacetime is also separable if one of the metric functions is additively separable. In this work, we further study the conditions for a separable Klein-Gordon equation in such a general spacetime. Here, the relations between the NJA spacetime and other parametrized axially symmetric spacetimes in the literature are also discussed.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Phase separation of self-propelled ballistic particles

Self-propelled particles phase-separate into coexisting dense and dilute regions above a critical density. The statistical nature of their stochastic motion lends itself to various theories that predict the onset of phase separation. However, these theories are ill-equipped to describe such behavior when noise becomes negligible. To overcome this limitation, we present a predictive model that relies on two density-dependent timescales: $τ_F$, the mean time particles spend between collisions; and $τ_C$, the mean lifetime of a collision. We show that only when $τ_F$ < $τ_C$ do collisions last long enough to develop a growing cluster and initiate phase separation. Finally, using both analytical calculations and active particle simulations, we measure these timescales and determine the critical density for phase separation in both two and three dimensions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

A Method to Design and Optimize Axial Flow Cyclones for Gas–Liquid Separation

This article provides a detailed design guide, optimization, and performance assessment for air–water separation of an axial flow cyclone. Axial flow cyclones (also known as swirl tube demisters, mist eliminators, or Austin–Write cyclones) have a range of applications in several different industries. This method of gas–liquid separation offers many benefits. Among these are high liquid separation efficiencies (near 99%) and an inline design that allows them to be more easily fitted into existing piping structures. Despite these benefits, there are several design parameters that have not been optimized for performance in wastewater purification applications. This research fills the gap in the literature by quantifying the effect of new design parameters on water collection efficiency, η water collection , and the air bypass efficiency, η air bypass , defined as the ratio of the air mass flowrate exiting through the desired air outlet over the inlet air mass flowrate. A set of wide-ranging experiments were conducted to study the effects of gas–liquid flow rates, tube geometry, and relative injection angles to optimize the water collection and air bypass efficiencies. The water collection efficiency exceeded 99.8% when the liquid streamline came in direct contact with the water drainage exit. An empirical correlation was developed to predict the swirl pitch as a function of the above design parameters. Predictions from the correlation were within 10% of the experimental results. The correlation can be used to design highly efficient in-line gas–liquid separators.

Engineering↗
DOE OSTI2021

LARGE PARTICLE SEPARATION FROM NON-NEWTONIAN SLURRIES USING BUMP ARRAYS

Here we evaluate the performance of bump arrays to separate large particles from non-Newtonian slurries with Bingham and Cross rheology. Bump arrays in deterministic lateral displacement devices separate large particles from small particles using arrays of staggered posts. Large particles, defined as those with radii larger than the distance between the edge of a post and the stagnation streamline from the next downstream post, must bump toward one side of the device, whereas particles smaller than this distance slalom from entrance to exit. Although these devices have been used to separate a wide variety of large particles from blood cells to sand, partition of large particles from non-Newtonian fluids remains unexplored. Yet, an important set of modestly concentrated slurries, including Hanford nuclear waste, displays non-Newtonian rheology. Here we evaluate the influence of non-Newtonian rheology on the large-small particle size cutoff in bump arrays using a model that explores the influence of yield stresses, ratios of zero and infinite shear viscosities, and Cross’s exponent under strictly laminar well-developed conditions. Surprisingly, we find that viscosity ratios and Cross’s exponent make no significant difference on the particle cutoffs between large particles that bump and small particles that slalom around the posts from entrance to exit. In contrast, we find that yield stresses do significantly affect the size cutoff. As the yield stress increases, the velocity profiles become more plug like lowering the size cutoff. For nuclear waste separations where removing large particles is a priority, increasing yield stresses is conservative.

slurry, solids removal, deterministic later displa↗
DOE OSTI2021

Can Bump Arrays Separate Particles from Turbulent Flows?

In this paper, we evaluate the hypothesis that bump arrays can be used to separate particles from turbulent flows entering the array. Microfluidic bump arrays are known for separating particles by size from laminar inlet flows. However, turbulent inlet flows have not been explored but become important as microfluidic bump arrays are scaled up to mesofluidic bump arrays. We find experimentally that particle separation is indeed effective at higher Reynolds numbers. These experimental findings portend industrial scale particle separation due to the higher flow rates they facilitate.

Pease, Leonard F.↗
DOE OSTI2016

SU-F-J-62: Assessment of Dose Changes Due to Anterior-Posterior Patient Separation During Daily MVCT Scans

Purpose: To determine the effects of patient separation on absolute dose and dose distribution in patients undergoing pelvic radiotherapy on TomoTherapy. Methods: An Alderson RANDO phantom with 4cm of bolus was imaged on a CT simulator and the resulting scans were contoured as a whole pelvic case. Using TomoTherapy Planning Station, the plan was designed to give 45 Gy to 95% of the treatment volume in 25 fractions. TomoTherapy MVCT scans were performed on the RANDO phantom with 2cm and 4cm of bolus removed to simulate visible changes in a patient’s anatomy. The MVCT images were rigidly registered with planning CT images on TomoTherapy Planned Adaptive. The original fluence was recalculated on the MVCT images and changes in dose distribution due to patient separation were quantified by the changes in DVHs for the target volume and the organs at risk. Results: Patient separation difference equivalent to 2cm and 4cm in anterior-posterior direction resulted in an increase of the PTV D50 and maximum PTV dose of 5.6%, 6.2% for 2cm and 7.7%, 10.4% for 4cm, respectively. For the 2cm change, D50 and maximum doses to organs at risk increased by 6.5%, 7.1% in the bladder, 4.9%, 4.8% in the rectum, and 5.3%, 6.6% in the bowel. For the 4cm change, D50 and maximum doses increased by 10.7%, 12.2% in the bladder, 5.9%, 6.1% in the rectum, and 7.7%, 10.1% in the bowel. Conclusion: This research indicates that, without any changes to the structures, patient separation in the anterior-posterior direction can affect the dose distribution for the PTV and organs at risk. These results can assist physicians in determining if obtaining a new CT simulation set and replanning is necessary for pelvic patients on TomoTherapy.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2023

Liquid solution centrifugation for safe, scalable, and efficient isotope separation

A general method of separating isotopes by centrifuging dissolved chemical compounds in a liquid is introduced. This technique can be applied to almost all elements and leads to large separation factors. The method has been demonstrated in several isotopic systems including Ca, Mo, O, and Li with single-stage selectivities of 1.046 to 1.067 per neutron mass difference (e.g., 1.43 in 40 Ca/ 48 Ca), which are beyond the capabilities of various conventional methods. Equations are derived to model the process, and the results agree with those of the experiments. The scalability of the technique has been demonstrated by a three-stage enrichment of 48 Ca with a total 40 Ca/ 48 Ca selectivity of 2.43, and the scalability is more broadly supported through analogies to gas centrifuge, whereby countercurrent centrifugation can further multiply the separation factor by 5 to 10 times per stage in a continuous process. Optimal centrifuge conditions and solutions can achieve both high-throughput and highly efficient isotope separation.

07 ISOTOPE AND RADIATION SOURCES↗