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DOE OSTI2013

Quantify Water Extraction by TBP/Dodecane via Molecular Dynamics Simulations

The purpose of this project is to quantify the interfacial transport of water into the most prevalent nuclear reprocessing solvent extractant mixture, namely tri-butyl- phosphate (TBP) and dodecane, via massively parallel molecular dynamics simulations on the most powerful machines available for open research. Specifically, we will accomplish this objective by evolving the water/TBP/dodecane system up to 1 ms elapsed time, and validate the simulation results by direct comparison with experimentally measured water solubility in the organic phase. The significance of this effort is to demonstrate for the first time that the combination of emerging simulation tools and state-of-the-art supercomputers can provide quantitative information on par to experimental measurements for solvent extraction systems of relevance to the nuclear fuel cycle. Results: Initially, the isolated single component, and single phase systems were studied followed by the two-phase, multicomponent counterpart. Specifically, the systems we studied were: pure TBP; pure n-dodecane; TBP/n-dodecane mixture; and the complete extraction system: water-TBP/n-dodecane two phase system to gain deep insight into the water extraction process. We have completely achieved our goal of simulating the molecular extraction of water molecules into the TBP/n-dodecane mixture up to the saturation point, and obtained favorable comparison with experimental data. Many insights into fundamental molecular level processes and physics were obtained from the process. Most importantly, we found that the dipole moment of the extracting agent is crucially important in affecting the interface roughness and the extraction rate of water molecules into the organic phase. In addition, we have identified shortcomings in the existing OPLS-AA force field potential for long-chain alkanes. The significance of this force field is that it is supposed to be optimized for molecular liquid simulations. We found that it failed for dodecane and/or longer chains for this particular solvent extraction application. We have proposed a simple way to circumvent the artificial crystallization of the chains at ambient temperature.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2022

Weak Electron–Phonon Coupling and Enhanced Thermoelectric Performance in n-type PbTe–Cu 2 Se via Dynamic Phase Conversion

This study investigates Ga-doped n-type PbTe thermoelectric materials and the dynamic phase conversion process of the second phases via Cu 2 Se alloying. Introducing Cu 2 Se enhances its electrical transport properties while reducing its lattice thermal conductivity (κlat) via weak electron–phonon coupling. Additionally, Cu 2 Te and CuGa(Te/Se) 2 (tetragonal phase) nanocrystals precipitate during the alloying process, resulting in Te vacancies and interstitial Cu in the PbTe matrix. At room temperature, Te vacancies and interstitial Cu atoms serve as n-type dopants, increasing the carrier concentration and electrical conductivity from ≈1.18 × 10 19 cm –3 and ≈1870 S cm –1 to ≈2.26 × 10 19 cm –3 and ≈3029 S cm –1 , respectively. With increasing temperature, the sample exhibits a dynamic change in Cu 2 Te content and the generation of a new phase of CuGa(Te/Se) 2 (cubic phase), strengthening the phonon scattering and obtaining an ultralow k lat . Pb 0.975 Ga 0.025 Te-3%CuSe exhibits a maximum figure of merit of ≈1.63 at 823 K, making it promising for intermediate-temperature device applications.

36 MATERIALS SCIENCE↗

DOE OSTI2012

A Dose Escalation and Pharmacodynamic Study of Triapine and Radiation in Patients With Locally Advanced Pancreas Cancer

Purpose: Triapine, a novel inhibitor of the M2 subunit of ribonucleotide reductase (RR), is a potent radiosensitizer. This phase 1 study, sponsored by the National Cancer Institute Cancer Therapy Evaluation Program, assessed the safety and tolerability of triapine in combination with radiation (RT) in patients with locally advanced pancreas cancer (LAPCA). Methods and Materials: We evaluated 3 dosage levels of triapine (24 mg/m{sup 2}, 48 mg/m{sup 2}, 72 mg/m{sup 2}) administered with 50.4 Gy of RT in 28 fractions. Patients with LAPCA received triapine thrice weekly, every other week during the course of RT. Dose-limiting toxicity (DLT) was assessed during RT and for 4 weeks after its completion. Dynamic contrast-enhanced magnetic resonance imaging and serum RR levels were evaluated as potential predictors for early response. Results: Twelve patients were treated. Four patients (1 nonevaluable) were enrolled at dosage level 1 (DL1), 3 patients at DL2, and 5 patients (2 nonevaluable) at DL3. No DLTs were observed, and the maximum tolerated dose was not reached. Two patients (17%) achieved partial response, and 6 patients (50%) had stable disease. One patient underwent R0 resection after therapy. Ninety-two percent of patients (100% at DL3) experienced freedom from local tumor progression. In 75% of patients who eventually experienced progression, metastases developed without local progression. RR levels did not seem to predict outcome. In 4 patients with available data, dynamic contrast-enhanced magnetic resonance imaging may predict early response or resistance to therapy. Conclusion: The combination of triapine at 72 mg/m{sup 2} 3 times weekly every other week and standard RT is tolerable with interesting activity in patients with LAPCA.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

DOE OSTI2023

Vertical-cavity surface-emitting phase shifter

This study proposes a novel technique for a 2D beam steering system using hybrid plasmonic phase shifters with a cylindrical configuration in a 2D periodic array suitable for LIDAR applications. A nanoscale VCSEP design facilitates a sub-wavelength spacing between individual phase shifters, yielding an expanded field of view and side lobes suppression. The proposed design includes a highly doped sub-micron silicon pillar covered by a thin layer of nonlinear material and an additional conductive metal layer. Characterization of a single VCSEP demonstrated a Free Spectral Range (FSR) of 53.28 ± 2.5 nm and a transmission variation of 3 dB, with V π L equal to 0.075 V-mm.

47 OTHER INSTRUMENTATION↗

DOE OSTI2015

Effects Influencing Plutonium-Absorber Interactions and Distributions in Routine and Upset Waste Treatment Plant Operations

This report is the third in a series of analyses written in support of a plan to revise the Hanford Waste Treatment and Immobilization Plant (WTP) Preliminary Criticality Safety Evaluation Report (CSER) that is being implemented at the request of the U.S. Department of Energy (DOE) Criticality Safety Group. A report on the chemical disposition of plutonium in Hanford tank wastes was prepared as Phase 1 of this plan (Delegard and Jones 2015). Phase 2 is the provision of a chemistry report to describe the potential impacts on criticality safety of waste processing operations within the WTP (Freer 2014). In accordance with the request from the Environmental and Nuclear Safety Department of the WTP (Miles and Losey 2012), the Phase 2 report assessed the potential for WTP process conditions within and outside the range of normal control parameters to change the ratio of fissile material to neutron-absorbing material in the waste as it is processed with an eye towards potential implications for criticality safety. The Phase 2 study also considered the implications should WTP processes take place within the credible range of chemistry upset conditions. In the present Phase 3 report, the 28 phenomena described in the Phase 2 report were considered with respect to the disposition of plutonium and various absorber elements. The phenomena identified in the Phase 2 report are evaluated in light of the Phase 1 report and other resources to determine the impacts these phenomena might have to alter the plutonium/absorber dispositions and ratios. The outcomes of the Phase 3 evaluations then can be used to inform subsequent engineering decisions and provide reasonable paths forward to mitigate or overcome real or potential criticality concern in plant operations.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2015

A coupled cluster and Møller-Plesset perturbation theory study of the pressure induced phase transition in the LiH crystal

We employ Hartree–Fock, second-order Møller-Plesset perturbation, coupled cluster singles and doubles (CCSD) as well as CCSD plus perturbative triples (CCSD(T)) theory to study the pressure induced transition from the rocksalt to the cesium chloride crystal structure in LiH. We show that the calculated transition pressure converges rapidly in this series of increasingly accurate many-electron wave function based theories. Using CCSD(T) theory, we predict a transition pressure for the structural phase transition in the LiH crystal of 340 GPa. Furthermore, we investigate the potential energy surface for this transition in the parameter space of the Buerger path.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Frankfort 100 Solar Feasibility Study

In 2021, The city of Frankfort, Kentucky ("Frankfort," or "the City") committed to ambitious climate targets: 1. City Clean Electricity: 100% clean electricity for city government operations by the end of 2023, 2. City Clean Energy: 100% clean energy for city government operations by the end of 2030, and 3. Community Clean Energy: 100% clean energy community-wide by the end of 2040. In 2022, Frankfort partnered with the National Renewable Energy Laboratory for a Phase I study to identify pathways to achieve the City's first two goals of City Clean Electricity by 2023 and City Clean Energy by 2030 (Phase I). As recommended in the final Phase I report described (described below), NREL was asked to perform an initial feasibility study for a PV project to offset the electricity used by city government operations. This report evaluates the feasibility of utility-scale solar and identifies potential barriers.

14 SOLAR ENERGY↗

DOE OSTI2012

Monitoring phase behavior of hydrogen confined in carbon nanopores by in-situ small angle neutron scattering technique

We report on the use of in-situ small angle neutron scattering (SANS) technique to study the phase behavior of hydrogen confined in narrow pores of ultramicroporous carbon (UMC) with a very large surface area (2630 m2/g) and pore volume (1.3 cm3/g). The effect of pore size and pressure on hydrogen adsorbed on UMC at room temperature and pressures up to ~200 bar were investigated. In a previous experiment, we have measured the density of adsorbed H2 gas in the nanopores and mesopores of polyfurfuryl alcohol-derived activated carbon (PFAC) by SANS techniques. Here, a comparative SANS study between the UMC and PFAC was conducted in order to further investigate the densification of H2 as a function of pore size and pressure. Initial results suggest that the density of confined H2 in both UMC and PFAC is considerably higher than that of the bulk hydrogen gas. The density is systematically higher in the narrow pores and decreases with increasing pore size. These results clearly demonstrate the advantage of adsorptive storage over compressed gas storage and emphasize the greater efficiency of micropores over mesopores in the adsorption process, which can be used to guide the development of new carbon adsorbents tailored for maximum H2 storage capacities at near-ambient temperatures.

adsorption↗

DOE OSTI2018

A Phase-Field Lattice-Boltzmann Study on Dendritic Growth of Al-Cu Alloy Under Convection

Effects of convection (forced and natural) on dendritic evolution of the Al-Cu alloy were investigated using a phase-field lattice-Boltzmann approach. The non-linear coupled equations were solved by applying a parallel and adaptive mesh refinement algorithm. Important physical aspects including dendritic fragmentation, splitting, and formation of solute plumes were simulated. Results showed that the dendritic growth patterns under convection exhibited remarkable difference from those without convection. The presence of flow led to variation of solute diffusion and upstream–downstream dendritic growth difference, which further influenced the development of dendritic arms and multi-dendritic competitive growth. When the convection intensity was magnified, the convection-induced anisotropy became dominated, and the growth patterns changed accordingly to accommodate the local thermodynamic variation.

36 MATERIALS SCIENCE↗

DOE OSTI2019

In-Situ Grain Resolved Stress Characterization During Damage Initiation in Cu-10%W Alloy

The evolution of stress during damage initiation and accumulation in a two-phase alloy consisting of a ductile copper (Cu) matrix with a randomly dispersed brittle tungsten (W) phase was studied using multiple non-destructive experimental probes. Neutron diffraction measurements were performed to examine the macroscopic strain partitioning between the two phases during a uniaxial tension test. The same material was then examined with high-energy x-ray diffraction microscopy (HEDM) and micro-computed tomography (μ-CT) measurements to monitor micromechanical field evolution. The neutron diffraction data indicated a redistribution of load between the Cu and W phases as deformation proceeds. Therefore, using HEDM to monitor individual grain micromechanical behavior, an increase followed by decrease in hydrostatic stress and a similar stress triaxiality behavior were found to occur in a subset of W grains. These same W grains were found to be in close proximity to voids observed via tomography at later stages of deformation. From these observations, we conclude that high stress triaxiality development in the W particles leads to decohesion of the interface between the Cu and W phases. The debonded regions eventually grew and coalesced with neighboring voids leading to material failure.

36 MATERIALS SCIENCE↗

DOE OSTI2015

Study of spin-ordering and spin-reorientation transitions in hexagonal manganites through Raman spectroscopy

Spin-wave (magnon) scattering, when clearly observed by Raman spectroscopy, can be simple and powerful for studying magnetic phase transitions. In this paper, we present how to observe magnon scattering clearly by Raman spectroscopy, then apply the Raman method to study spin-ordering and spin-reorientation transitions of hexagonal manganite single crystal and thin films and compare directly with the results of magnetization measurements. Our results show that by choosing strong resonance condition and appropriate polarization configuration, magnon scattering can be clearly observed and the temperature dependence of magnon scattering can be simple and powerful quantity for investigating spin-ordering as well as spin-reorientation transitions. Especially, the Raman method would be very helpful for investigating the weak spin-reorientation transitions by selectively probing the magnons in the Mn 3+ sublattices, while leaving out the strong effects of paramagnetic moments of the rare earth ions.

Science & Technology - Other Topics↗

DOE OSTI2016

Structural study of complexes formed by acidic and neutral organophosphorus reagents

The coordination of the trivalent 4f ions, Ln = La 3+ , Dy 3+ , and Lu 3+ , with neutral and acidic organophosphorus reagents, both individually and combined, was studied by use of X-ray absorption spectroscopy. These studies provide metrical information about the interatomic interactions between these cations and the ligands tri- n -butyl phosphate (TBP) and di- n -butyl phosphoric acid (HDBP), whose behavior are of practical importance to chemical separation processes that are currently used on an industrial scale. Previous studies have suggested the existence of complexes involving a mixture of ligands, accounting for extraction synergy. Through systematic variation of the aqueous phase acidity and extractant concentration and combination, we have found that complexes with Ln and TBP : HDBP at any mixture and HDBP alone involve direct Ln–O interactions involving 6 oxygen atoms and distant Ln–P interactions involving on average 3–5 phosphorus atoms per Ln ion. It was also found that Ln complexes formed by TBP alone seem to favor eight oxygen coordination, though we were unable to obtain metrical results regarding the distant Ln–P interactions due to the low signal attributed to a lower concentration of Ln ions in the organic phases. Our study does not support the existence of mixed Ln–TBP–HDBP complexes but, rather, indicates that the lanthanides are extracted as either Ln–HDBP complexes or Ln–TBP complexes and that these complexes exist in different ratios depending on the conditions of the extraction system. Furthermore, this fundamental structural information offers insight into the solvent extraction processes that are taking place and are of particular importance to issues arising from the separation and disposal of radioactive materials from used nuclear fuel.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2013

Effect of nanowires SiO{sub 2} on superconducting properties of YBa{sub 2}Cu{sub 3}O{sub 7−d} bulks

The effects of SiO{sub 2} nanowires on the superconducting properties of YBa{sub 2}Cu{sub 3}O{sub 7−d} (YBCO) compound were studied. Samples were synthesized in air using a standard solid state reaction technique by adding nanowires SiO{sub 2} up to 1wt.%. Phase analysis by X-ray diffraction (XRD), microstructure investigation by scanning electron microscopy (SEM) coupled with energy dispersive X-ray spectroscopy (EDXS), critical current density dependence on applied magnetic field J{sub c}(H) and electrical resistivity as a function of temperature ρ(T) were carried out to evaluate the relative performance of samples. We find that T{sub co} does not change much (90.8-90.2 K) with the low concentration of SiO{sub 2} (≤ 0.1 wt.%) and J{sub c}(H) is enhanced.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Orbital-selective Mott phase and non-Fermi liquid in FePS 3

The layered metal phosphorous trisulfide FePS 3 is reported to be a Mott insulator at ambient conditions and to undergo structural and insulator-metal phase transitions under pressure. However, the character of the resulting metallic states has not been understood clearly so far. Here, we theoretically study the phase transitions of FePS 3 using first-principles methods based on density functional theory and embedded dynamical mean field theory. We find that the Mott transition in FePS 3 can be orbital selective, with t 2g states undergoing a correlation-induced insulator-to-metal transition while e g states remain gapped. We show that this orbital-selective Mott phase, which occurs only when nonhydrostatic pressure is used, is a bad metal (or non-Fermi liquid) with large fluctuating moments due to Hund's coupling. Further application of pressure increases the crystal-field splitting and converts the system to a conventional Fermi liquid with low-spin configurations dominant. Finally, our results show that FePS 3 is an example of a system that realizes an orbital-selective Mott phase, allowing tuning between correlated and uncorrelated metallic properties in an accessible pressure range (≤ 18 GPa).

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2017

Retroreflection of Optical Radiation from Ellipsoidal-Porous Surfaces

The retroreflection of optical radiation from surfaces with roughness in the form of ellipsoidal pores and two-level roughness in the form of convex ellipsoids with elliptical-porous surfaces is studied using the ROKS-RG Monte-Carlo method software in the geometrical-optics approximation. The dependence of the retroreflection phase function on the parameters of bodies that simulates the rough surface is analyzed. It is shown that the angular dependence of the retroreflection from porous rough surfaces with arbitrarily oriented pores and the aspect ratio higher than unity is a pronounced peak with concave sides at all incidence angles.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2015

The Potential Impacts of Sodium Management on Frit Development for Coupled Operations

In this report, Section 2.0 provides a description of sodium management and its impact on the glass waste form, Section 3.0 provides background information on phase separation, Section 4.0 provides the impact of sodium management on SB9 frit development efforts and the results of a limited scoping study investigating phase separation in potential DWPF frits, and Section 5.0 discusses potential technical issues associated with using a phase separated frit for DWPF operations.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2022

Adaptive Sampling for In Situ Cloud Probe (Final Report)

Clouds play a leading role in the Earth's global energy and solar radiation balance and hydrological cycle. Improving cloud models requires detailed information on the cloud microphysical properties, such as droplet size distribution and number density, liquid water content and cloud composition (droplets, ice particles), which can only be provided by aerial in situ measurements. However, for many atmospheric measurement instruments, the lack of flexibility in selecting the operational mode during operation can lead to uncertainties in sampling and measurement characteristics under continuously varying atmospheric conditions. This SBIR project is developing an advanced, compact optical imaging technology for in situ characterization of cloud hydrometeors. The development involves a deep modification of the existing Mesa Photonics’ Cloud Droplet Measurement System (CDMS) in order to implement real-time automatic adaptive sampling based on the acquired in situ data and environmental parameters. The new system, CDMS-2, implements two measurement modes: side-scatter imaging for smaller hydrometeors and direct bright-field-illumination imaging for larger hydrometeors in a significantly larger sample volume. The system measures the droplet size distribution (DSD) and number density with an added capability of discriminating between liquid water and ice hydrometeors (based on polarization-resolved side-scatter imaging). The instrument will implement automatic switching or alternating between the regular side-scatter imaging mode and sparse/large hydrometeor mode (based on the acquired data). Other adaptive sampling capabilities include variable sample volume and dynamic range (based on the measured DSD). The preferred deployment platforms are uncrewed aircraft systems (UAS) and tethered balloon/kite systems (TBS). The Phase I project achieved (or exceeded) the goals listed in the Work Plan. A CDMS-2 laboratory prototype implementing the polarization-resolved side-scatter imaging mode and direct bright-field-illumination imaging mode was designed and built. Additional capabilities included the variable illumination pulse energy and sample volume. The smallest detectable droplet diameter was improved to 3–4 μm (from the nominal 10 μm value specified for the original CDMS). Discrimination between water droplets and ice particles was experimentally demonstrated. The Phase I prototype was extensively tested and calibrated in the laboratory and also tested in the Pi Cloud Chamber at Michigan Technological University (MTU). The two intensive experimental campaigns at MTU provided unique opportunities of testing the CDMS-2 laboratory prototype under realistic warm and mixed-phase cloud conditions (stable for long periods of time), testing different sampling modes and intercomparing the CDMS-2 prototype to other co-located cloud characterization instruments. The Phase I project successfully demonstrated the feasibility of the proposed technology and identified the engineering challenges of designing a field deployable prototype instrument in Phase II. The Phase I study provides a solid basis for development, characterization and field-testing of the proposed advanced cloud probe with adaptive sampling in Phase II followed by commercialization of the technology in Phase III.

47 OTHER INSTRUMENTATION↗

DOE OSTI2023

Effect of surface roughness on phase transition timing in megaampere pulsed-power–driven exploding conductors

An understanding of material phase transitions in megaampere pulsed-power–driven exploding conductors is important for predicting the growth of hydrodynamic instabilities in magneto-inertial fusion concepts. Here, this study analyzes phase transitions in electrical conductor explosions using 1D Lagrangian and 2D arbitrary Lagrangian–Eulerian resistive magnetohydrodynamic simulations to show that micrometer-scale surface roughness can lead to the electrothermal instability (ETI), a feedback effect that concentrates resistive heating and leads to early melting and ablation. Simulations of the Mykonos electrothermal instability II (METI-II) experiment show melting begins 19% sooner for machined rods with micrometer-scale surface roughness than for rods without these features. The surface magnetic field is 41 T around the initial region of melt, representing a lower magnitude than both the 86 T from 1D simulations and the 85 T threshold reported elsewhere. In 2D simulations with micrometer-scale surface roughness, temperature measurements indicate the critical point temperature of aluminum is reached 17% faster in comparison with 1D simulations. Values from 2D simulations with surface roughness align with predictions from ETI theory, and the observed temperature redistribution further supports the ETI as an underlying mechanism. Simulation results are validated against experimental photonic Doppler velocimetry data. This study shows 1D simulations are adequate to model conductors with sub-micrometer-scale surface roughness in this high-energy-density regime; however, 2D or 3D simulations are required to capture the full range of physics for accurately describing phase transitions in conductors with micrometer-scale or larger surface roughness.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗