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NASA NTRS1971

Application of Monte Carlo techniques to optimization of high-energy beam transport in a stochastic environment

An algorithm employing a modified sequential random perturbation, or creeping random search, was applied to the problem of optimizing the parameters of a high-energy beam transport system. The stochastic solution of the mathematical model for first-order magnetic-field expansion allows the inclusion of state-variable constraints, and the inclusion of parameter constraints allowed by the method of algorithm application eliminates the possibility of infeasible solutions. The mathematical model and the algorithm were programmed for a real-time simulation facility; thus, two important features are provided to the beam designer: (1) a strong degree of man-machine communication (even to the extent of bypassing the algorithm and applying analog-matching techniques), and (2) extensive graphics for displaying information concerning both algorithm operation and transport-system behavior. Chromatic aberration was also included in the mathematical model and in the optimization process. Results presented show this method as yielding better solutions (in terms of resolutions) to the particular problem than those of a standard analog program as well as demonstrating flexibility, in terms of elements, constraints, and chromatic aberration, allowed by user interaction with both the algorithm and the stochastic model. Example of slit usage and a limited comparison of predicted results and actual results obtained with a 600 MeV cyclotron are given.

Parrish, R. V.↗

NASA NTRS1995

Load transfer in the stiffener-to-skin joints of a pressurized fuselage

Structural analyses are developed to determine the linear elastic and the geometrically nonlinear elastic response of an internally pressurized, orthogonally stiffened, composite material cylindrical shell. The configuration is a long circular cylindrical shell stiffened on the inside by a regular arrangement of identical stringers and identical rings. Periodicity permits the analysis of a unit cell model consisting of a portion of the shell wall centered over one stringer-ring joint. The stringer-ring-shell joint is modeled in an idealized manner; the stiffeners are mathematically permitted to pass through one another without contact, but do interact indirectly through their mutual contact with the shell at the joint. Discrete beams models of the stiffeners include a stringer with a symmetrical cross section and a ring with either a symmetrical or an asymmetrical open section. Mathematical formulations presented for the linear response include the effect of transverse shear deformations and the effect of warping of the ring's cross section due to torsion. These effects are important when the ring has an asymmetrical cross section because the loss of symmetry in the problem results in torsion and out-of-plane bending of the ring, and a concomitant rotation of the joint at the stiffener intersection about the circumferential axis. Data from a composite material crown panel typical of a large transport fuselage structure are used for two numerical examples. Although the inclusion of geometric nonlinearity reduces the 'pillowing' of the shell, it is found that bending is localized to a narrow region near the stiffener. Including warping deformation of the ring into the analysis changes the sense of the joint rotation. Transverse shear deformation models result in increased joint flexibility.

Johnson, Eric R.↗

DOE OSTI2020

Measurement of the Medium Energy NuMI Flux Using the Low-$\nu$ and High-$\nu$ Methods at MINERvA

As we continue to improve our experimental capabilities, the measurements we make of accelerator-based neutrino phenomena are becoming increasingly limited by systematic, rather than statistical uncertainties. Among these are uncertainties corresponding to our understanding of the neutrino flux and to the models that we use to simulate neutrino interactions. These already are significant for currently-running neutrino experiments, and will become more important for next-generation neutrino experiments such as DUNE. Dedicated efforts at experiments such as MINERvA are pursuing improved comprehensive modeling of neutrino cross sections and improving our understanding of how to precisely measure neutrino fluxes. This thesis discusses these themes in the context of MINERvA, a neutrino scattering experiment which was located on-axis in the NuMI beamline at Fermilab. A pair of \textit{in situ} measurements of the flux are presented which utilize Medium Energy $\nu_{\mu}$ data colle cted at MINERvA between 2013 and 2017. The low-$\nu$ technique is used to make a direct measurement of the flux from low-inelasticity events, and that flux is used to measure the total charged-current inclusive cross section. The novel ``high-$\nu$'' technique is used to make a second direct measurement of the flux from a complementary selection of high-inelasticity events, and that flux is used to measure a double-differential cross section of charged-current quasielastic-like events.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2021

Neutron Structure Functions at Large Bjorken X

The E12-10-002 (F2) experiment ran in Hall C at JLab to extract the F2 structure functions of proton and neutron from inclusive H(e, e0) and D(e, e0) reactions in the high Bjorken x region. Those extractions put constraints on the Parton Distribution Functions PDFs (especially at large Bjorken x), and facilitate the study of Quark Hadron Duality. The F2 experiment measurements covers a large kinematic range in x from 0.2 to 1.0, and in Q2 from 4 to 16 GeV2 . While the proton F2 structure function has been studied extensively through inelastic electron-proton scattering, much less is known about neutron structure due to the unavailability of high density, free neutron targets. The BONuS12 experiment was proposed to measure the neutron F2 on a nearly free neutron within a weakly bound deuteron target via the spectator tagging method. Tagging the slow backward moving spectator protons minimizes both off-shell and final-state interaction effects, and the measured proton momentum is used to correct for the initial-state momentum of the struck neutron. The recoil detector is used to detect spectator protons with momenta 70 < ps < 150 MeV/c. This dissertation outlines the design, construction and testing of the recoil detector, Radial Time Projection Chamber (RTPC) and discusses the results of the H(e, e0) and D(e, e0) cross sections and the F2 structure functions obtained from the Hall C F2 data analysis.

Nadeeshani, Sooriyaarachchilage↗

DOE OSTI2020

Simulation and Development of the Radial Time Projection Chamber For the Bonus12 Experiment in CLAS12

Knowledge of the structure of nucleons (i.e. protons and neutrons) is a central topic of interest to nuclear/particle physicists. Much more is known about the structure of the proton than the neutron due to the lack of high-density free neutron targets. The Barely Off-shell Nucleon Structure experiment (BONuS12) at Jefferson Lab (JLab) is a second generation experiment upgraded/optimized to advance our knowledge of the neutron's structure using the deep-inelastic scattering of electrons off deuterium. Typically, since deuterium is a nuclear target, corrections for off-shell and nuclear binding effects must be taken into account in order to extract results on the neutron. These corrections are model-dependent and therefore have limited our success in extracting neutron information using deuterium targets. In the BONuS12 experiment, 10.6 GeV electrons are scattered off of a deuterium target. By detecting the low momentum spectator proton at backward angles, the uncertainty due to final state interactions is minimized. The goal of the experiment is to measure the ratio of the neutron to proton structure functions ($F^n_2/F^p_2$) as the Bjroken scaling variable x approaches 1. The newly designed Radial Time Projection Chamber (RTPC) for BONuS12 detects the spectator proton in coincidence with the scattered electron, which is detected in the CEBAF Large Acceptance Spectrometer (CLAS12). This work presents the simulation and development of the new BONuS12 RTPC. The design, construction, and testing of the Drift-gas Monitoring Sysytem (DMS) for the BONuS12 experiment is also described. The results of the DMS operation as well as the first preliminary data from the BONuS12 experimental run are given. Because the BONuS12 data analysis depends on CLAS12 working effectively, an effort to verify the CLAS12 operation with the extraction of the inclusive deep inelastic cross section from the first experiment in CLAS12 (Run Group A) will be presented.

Dzbenski, Nathan↗

DOE OSTI2023

Continental Scale Hydrostratigraphy: Basin‐Scale Testing of Alternative Data‐Driven Approaches

Abstract Integrated hydrological modeling is an effective method for understanding interactions between parts of the hydrologic cycle, quantifying water resources, and furthering knowledge of hydrologic processes. However, these models are dependent on robust and accurate datasets that physically represent spatial characteristics as model inputs. This study evaluates multiple data‐driven approaches for estimating hydraulic conductivity and subsurface properties at the continental‐scale, constructed from existing subsurface dataset components. Each subsurface configuration represents upper (unconfined) hydrogeology, lower (confined) hydrogeology, and the presence of a vertical flow barrier. Configurations are tested in two large‐scale U.S. watersheds using an integrated model. Model results are compared to observed streamflow and steady state water table depth (WTD). We provide model results for a range of configurations and show that both WTD and surface water partitioning are important indicators of performance. We also show that geology data source, total subsurface depth, anisotropy, and inclusion of a vertical flow barrier are the most important considerations for subsurface configurations. While a range of configurations proved viable, we provide a recommended Selected National Configuration 1 km resolution subsurface dataset for use in distributed large‐and continental‐scale hydrologic modeling.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS1999

Increasing CO2 Coupled with Other Anthropogenic Perturbations: Effects on Ozone and Other Trace Gases

The GSFC 2D interactive chemistry-radiation-dynamics model has been used to study the effects on stratospheric trace gases of past and future CO2 increases coupled with changes in CFC'S, methane, and nitrous oxide. Previous simulations with the GSFC model showed that the stratospheric cooling calculated to result from doubling atmospheric CO2 would lead, in the absence of a growth of other anthropogenic gases, to a decrease in upper stratospheric NO(y) of roughly 15%. This work has been extended to simulate changes in stratospheric chemistry and dynamics occurring between the years 1960 and 2050. The simulations have been carried out with and without changes in CO2. In the low latitude upper stratosphere ozone is predicted to be 10% greater in 2050 than in 1990 when increased CO2 is included, compared with an increase of only 2% without the inclusion of CO2. In the low latitude lower stratosphere, ozone is predicted to decrease by about 1% between 1990 and 2050 when CO2 changes are taken into account, in contrast to an approximate 3% increase when they are not. The simulated behavior of water vapor is another example of the coupled responses. Between 1990 and 2050 low latitude water vapor is predicted to increase by 4% and 2% in the upper and lower stratosphere, respectively, without the inclusion of CO2 increases. with the inclusion of CO2 changes, the water vapor increases are predicted to be roughly 12% and 8%, for the upper and lower stratosphere, respectively.

Rosenfield, J. E.↗

DOE OSTI2021

Dissipative dark matter on FIRE – I. Structural and kinematic properties of dwarf galaxies

We present the first set of cosmological baryonic zoom-in simulations of galaxies including dissipative self-interacting dark matter (dSIDM). These simulations utilize the Feedback In Realistic Environments galaxy formation physics, but allow the dark matter to have dissipative self-interactions analogous to standard model forces, parametrized by the self-interaction cross-section per unit mass, (σ/m), and the dimensionless degree of dissipation, 0 < f diss < 1. We survey this parameter space, including constant and velocity-dependent cross-sections, and focus on structural and kinematic properties of dwarf galaxies with $M_{\rm halo} \sim 10^{10-11}{\, \rm M_\odot }$ and $M_{\ast } \sim 10^{5-8}{\, \rm M_\odot }$. Central density profiles (parametrized as ρ ∝ rα) of simulated dwarfs become cuspy when $(\sigma /m)_{\rm eff} \gtrsim 0.1\, {\rm cm^{2}\, g^{-1}}$ (and f diss = 0.5 as fiducial). The power-law slopes asymptote to α ≈ -1.5 in low-mass dwarfs independent of cross-section, which arises from a dark matter ‘cooling flow’. Through comparisons with dark matter only simulations, we find the profile in this regime is insensitive to the inclusion of baryons. However, when $(\sigma /m)_{\rm eff} \ll 0.1\, {\rm cm^{2}\, g^{-1}}$, baryonic effects can produce cored density profiles comparable to non-dissipative cold dark matter (CDM) runs but at smaller radii. Simulated galaxies with $(\sigma /m) \gtrsim 10\, {\rm cm^{2}\, g^{-1}}$ and the fiducial fdiss develop significant coherent rotation of dark matter, accompanied by halo deformation, but this is unlike the well-defined thin ‘dark discs’ often attributed to baryon-like dSIDM. The density profiles in this high cross-section model exhibit lower normalizations given the onset of halo deformation. For our surveyed dSIDM parameters, halo masses and galaxy stellar masses do not show appreciable difference from CDM, but dark matter kinematics and halo concentrations/shapes can differ.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRSDate not supplied

Types of Public Engagement for a Multi-Year Mission: The Interstellar Probe

How do we engage the public with a 50+ year mission? Scientists face challenges in effectively interacting with the public [1-4], along with the ever-changing nature of such a long-duration mission and updating of results. The Interstellar Probe initiative may benefit from an education and public engagement team for the purpose of professional development for scientists, exploring different tools for engagement, and outreach opportunities for a wide swath of communication. Some examples of such public engagement can follow the resources and engagement as that from the Lunar and Planetary Institute (LPI), Impact Earth, the Toolbox for Research and Exploration (TREX), and even previous mission initiatives and engagement with the public, such as the Cassini mission [4-7]. This abstract simply outlines the different types of public engagement that the Interstellar Probe could potentially develop and eventually undertake. Specifically, there are 4 main themes to explore: Public, Visual, Audio, and Research. Inclusivity should also be a factor on how to better engage the public through a multi-year mission

C Ahrens↗

DOE OSTI2013

Stability analysis of inflation with an SU(2) gauge field

We study anisotropic cosmologies of a scalar field interacting with an SU(2) gauge field via a gauge-kinetic coupling. We analyze Bianchi class A models, which include Bianchi type I, II, VI{sub 0}, VII{sub 0}, VIII and IX. The linear stability of isotropic inflationary solution with background magnetic field is shown, which generalizes the known results for U(1) gauge fields. We also study anisotropic inflationary solutions, all of which turn out to be unstable. Then nonlinear stability for the isotropic inflationary solution is examined by numerically investigating the dependence of the late-time behaviour on the initial conditions. We present a number of novel features that may well affect physical predictions and viability of the models. First, in the absence of spatial curvature, strong initial anisotropy leads to a rapid oscillation of gauge field, thwarting convergence to the inflationary attractor. Secondly, the inclusion of spatial curvature destabilizes the oscillatory attractor and the global stability of the isotropic inflation with gauge field is restored. Finally, based on the numerical evidence combined with the knowledge of the eigenvalues for various inflationary solutions, we give a generic lower-bound for the duration of transient anisotropic inflation, which is inversely proportional to the slow-roll parameter.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2024

Measurements of jet quenching using semi-inclusive hadron+jet distributions in 𝑝⁢𝑝 and central Pb-Pb collisions at $\sqrt{s_{NN}}$ = 5.02 TeV

The ALICE Collaboration reports measurements of the semi-inclusive distribution of charged-particle jets recoiling from a high transverse momentum (high pT) charged hadron, in pp and central Pb-Pb collisions at center-of-mass energy per nucleon–nucleon collision $\sqrt{s_{NN}}$ = 5.02 TeV. The large uncorrelated background in central Pb-Pb collisions is corrected using a data-driven statistical approach which enables precise measurement of recoil jet distributions over a broad range in p T,ch jet and jet resolution parameter R. Recoil jet yields are reported for R = 0.2, 0.4, and 0.5 in the range 7 < p T,ch jet < 140 GeV/c and π/2 < φ < π, where φ is the azimuthal angular separation between hadron trigger and recoil jet. The low-p T,ch jet reach of the measurement explores unique phase space for studying jet quenching, the interaction of jets with the quark–gluon plasma generated in high-energy nuclear collisions. Comparison of p T,ch jet distributions from pp and central Pb-Pb collisions probes medium-induced jet energy loss and intra-jet broadening, while comparison of their acopla narity distributions explores in-medium jet scattering and medium response. The measurements are compared to theoretical calculations incorporating jet quenching.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2014

Constraining the neutrino magnetic dipole moment from white dwarf pulsations

Pulsating white dwarf stars can be used as astrophysical laboratories to constrain the properties of weakly interacting particles. Comparing the cooling rates of these stars with the expected values from theoretical models allows us to search for additional sources of cooling due to the emission of axions, neutralinos, or neutrinos with magnetic dipole moment. In this work, we derive an upper bound to the neutrino magnetic dipole moment (μ{sub ν}) using an estimate of the rate of period change of the pulsating DB white dwarf star PG 1351+489. We employ state-of-the-art evolutionary and pulsational codes which allow us to perform a detailed asteroseismological period fit based on fully DB white dwarf evolutionary sequences. Plasmon neutrino emission is the dominant cooling mechanism for this class of hot pulsating white dwarfs, and so it is the main contributor to the rate of change of period with time (Pidot) for the DBV class. Thus, the inclusion of an anomalous neutrino emission through a non-vanishing magnetic dipole moment in these sequences notably influences the evolutionary timescales, and also the expected pulsational properties of the DBV stars. By comparing the theoretical Pidot value with the rate of change of period with time of PG 1351+489, we assess the possible existence of additional cooling by neutrinos with magnetic dipole moment. Our models suggest the existence of some additional cooling in this pulsating DB white dwarf, consistent with a non-zero magnetic dipole moment with an upper limit of μ{sub ν} ∼< 10{sup -11} μ{sub B}. This bound is somewhat less restrictive than, but still compatible with, other limits inferred from the white dwarf luminosity function or from the color-magnitude diagram of the Globular cluster M5. Further improvements of the measurement of the rate of period change of the dominant pulsation mode of PG 1351+489 will be necessary to confirm our bound.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2012

The Secret Life of Quarks, Final Report for the University of North Carolina at Chapel Hill

This final report summarizes activities and results at the University of North Carolina as part of the the SciDAC-2 Project The Secret Life of Quarks: National Computational Infrastructure for Lattice Quantum Chromodynamics. The overall objective of the project is to construct the software needed to study quantum chromo- dynamics (QCD), the theory of the strong interactions of subatomic physics, and similar strongly coupled gauge theories anticipated to be of importance in the LHC era. It built upon the successful efforts of the SciDAC-1 project National Computational Infrastructure for Lattice Gauge Theory, in which a QCD Applications Programming Interface (QCD API) was developed that enables lat- tice gauge theorists to make effective use of a wide variety of massively parallel computers. In the SciDAC-2 project, optimized versions of the QCD API were being created for the IBM Blue- Gene/L (BG/L) and BlueGene/P (BG/P), the Cray XT3/XT4 and its successors, and clusters based on multi-core processors and Infiniband communications networks. The QCD API is being used to enhance the performance of the major QCD community codes and to create new applications. Software libraries of physics tools have been expanded to contain sharable building blocks for inclusion in application codes, performance analysis and visualization tools, and software for au- tomation of physics work flow. New software tools were designed for managing the large data sets generated in lattice QCD simulations, and for sharing them through the International Lattice Data Grid consortium. As part of the overall project, researchers at UNC were funded through ASCR to work in three general areas. The main thrust has been performance instrumentation and analysis in support of the SciDAC QCD code base as it evolved and as it moved to new computation platforms. In support of the performance activities, performance data was to be collected in a database for the purpose of broader analysis. Third, the UNC work was done at RENCI (Renaissance Computing Institute), which has extensive expertise and facilities for scientific data visualization, so we acted in an ongoing consulting and support role in that area.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2019

A laboratory model for the Parker spiral and magnetized stellar winds

Many rotating stars have magnetic fields that interact with the winds they produce. The Sun is no exception. The interaction between the Sun’s magnetic field and the solar wind gives rise to the heliospheric magnetic field – a spiraling magnetic structure, known as the Parker Spiral, which pervades the solar system. This magnetic field is significant for governing plasma processes that source the solar wind. In this work, we report the creation of a laboratory model of the Parker spiral system based on a rapidly-rotating plasma magnetosphere and the measurement of its global structure and dynamic behaviour. This laboratory system exhibits regions where the plasma flows evolve similarly to many magnetized stellar winds. We observe the advection of magnetic field into an Archimedean spiral and the ejection of quasi-periodic plasma blobs into the stellar outflow, which mimics the observed plasmoids that fuel the slow solar wind. This process involves magnetic reconnection and can be modelled numerically by the inclusion of two-fluid effects in the simulation. The Parker spiral system mirrored in the laboratory can be used for studying solar wind dynamics in complementary fashion to conventional space missions such as NASA’s Parker Solar Probe mission.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2015

Improvement of saturation magnetization of Fe nanoparticles by post-annealing in a hydrogen gas atmosphere

Fe nanoparticles (NPs) were synthesized by the thermal decomposition of Fe(CO){sub 5} and then post-annealing in a hydrogen gas atmosphere to produce highly monodisperse Fe NPs with high saturation magnetization (M{sub s}). The as-synthesized pre-anneal Fe NPs had an expanded α-Fe structure and M{sub s} was only 39% of that for bulk Fe because of the low crystallinity and the inclusion of a surfactant. Post-annealing of the Fe NPs in a hydrogen gas atmosphere at 200 °C improved the crystallinity of the Fe NPs from an amorphous-like structure to a body centered cubic (bcc) structure without any lattice expansion. This result indicates that hydrogen gas plays a significant role in improvement of the crystallinity of Fe NPs. Accompanying the improvement in crystallinity, M{sub s} for the Fe NPs increased from 86 to 190 emu/g{sub net} at 300 K, the values of which include the weight of surfactant. This enhanced M{sub s} is almost the same as that of bulk Fe (218 emu/{sub Fe}). It was concluded that the crystallinity has a significant influence on the M{sub s} of the Fe NPs because long-range ordering of the lattice can maintain strong direct exchange interactions between Fe atoms.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2021

Long-range hydrogen-binding effects of carbide interfaces in iron

A micromechanics model was developed to evaluate the elastic binding energy between carbide precipitates and hydrogen interstitials using Eshelby's equivalent inclusion method. In this work, density functional theory (DFT) simulations were performed to obtain the material-specific quantities, e.g., lattice constants and the elastic constants, for the continuum model. Using this model, we find that for coherent carbide precipitates, hydrogen atoms are more likely to bind on the broad surfaces of the disk-like precipitates, which is consistent with experimental observations. For semicoherent and incoherent precipitates, our model suggests that it is possible for semicoherent precipitates to have significant hydrogen binding capability while there is no hydrogen-binding capability of incoherent precipitates, which also agrees with experimental findings. In addition, several factors that influence the binding energies between hydrogen atoms and carbide precipitates were quantitatively analyzed, including the precipitate size, morphology, orientation, and interface. These collective results include both the position and the value of the strongest hydrogen-binding interaction for a wide range of carbide stoichiometries, which contributes to our understanding of hydrogen trapping in steel-based materials.

36 MATERIALS SCIENCE↗

DOE OSTI2024

From Silos to Synergy: Identifying a Roadmap for Cross-Sector Research to Accelerate the Clean Energy Transition

The U.S. Department of Energy's blueprints for the transportation, buildings, and electricity sectors call for substantial reductions in greenhouse gas (GHG) emissions by 2050. These plans focus on zero-emission vehicles, investments in transit, energy-efficient buildings, and the widespread adoption and deployment of renewable energy technologies like solar photovoltaics (PV), energy storage and energy-efficient appliances. However, these sectors are often studied and modeled in isolation, overlooking how household decisions to adopt clean technologies in one sector influence others. This study, led by an interdisciplinary team at the National Renewable Energy Laboratory (NREL), explores opportunities for cross-sector collaboration to drive more effective and equitable decarbonization. Through discussions with 22 NREL researchers across transportation, building, solar, and grid sectors, the study highlights the need for integrated tools and models that capture interactions between these sectors. Key insights include the need for data standardization and interoperability to enable cross-sector analysis and decision-making. Strengthening utility partnerships is also critical to align energy policies with decarbonization goals and manage the increased demand for renewable energy. The study also emphasizes the importance of equity in the clean energy transition, calling for targeted incentives and support to ensure that low-income and underserved communities benefit from clean technologies like electric vehicles and energy-efficient appliances. To support these efforts, innovative funding mechanisms must be expanded to facilitate interdisciplinary research, such as city-specific decarbonization plans and federal projects like DOE"s Standard Scenarios. By encouraging collaboration and integrating cross-sector insights, this study aims to provide a roadmap to accelerate the clean energy transition and ensure it is both sustainable and inclusive.

14 SOLAR ENERGY↗

DOE OSTI2023

Elucidating the speciation of extracted lanthanides by diglycolamides

Many studies over the past few decades have been devoted to addressing the application of diglycolamides (DGAs) for hydrometallurgical-based, f-element separations. Work to date has shown the molecular structure of a DGA derivative can have a significant impact on intra-lanthanide partitioning patterns. More recent studies have pushed towards probing the structure function relationship of the lanthanide-DGA complex to enable the design of more efficient lanthanide separation systems. Spectroscopic techniques, such as UV–Visible, Fourier Transformed Infrared Spectroscopy (FT-IR), Nuclear Magnetic Resonance (NMR), and Extended X-ray Absorption Fine Structure (EXAFS), provide information regarding the inner-sphere coordination of a given lanthanide-DGA complex. Scattering techniques, such as Dynamic Light Scattering (DLS), Small-Angle X-ray Scattering (SAXS), and Small-Angle Neutron Scattering (SANS), address nanoscale structures including aggregate sizes and morphology. Here, this review assesses the current state-of-knowledge regarding lanthanide-DGA hydrometallurgical (i.e., solvent extraction systems) interrogated using spectroscopic and scattering techniques to characterize the extracted Ln 3+ DGA species. Of particular interest to this review is the impact of varied diluents, inclusion and variation of phase modifiers, and DGA derivatization on system characteristics. While there has been extensive literature on the application of DGAs for f-element separations, the literature lacks a collective assessment of the speciation of Ln 3+ in the organic phase. This review provides new insights into the field of DGA separations, explicitly with an application to intra-lanthanide separations. Specifically, this review illustrates the importance of both the co-extraction anion (Cl - , NO 3 - , or ClO 4 - ) as it pertains to both the aggregate size and Ln 3+ distribution coefficient. It is evident the ability of the anion to disrupt the hydrogen bonding network limits both aggregate size and distribution coefficients according to the Hoffmeister series. This suggests the importance of the large, softer anions with a low charge-to-surface area ratio on encouraging hydrogen bond interactions. In addition, the co-extracted cation (H + vs Na + ) is important for mitigating transfer of Ln 3+ from the aqueous to the organic phase through extensive hydrogen bonding networks. These networks are responsible for forming supramolecular aggregates where a change in morphology is observed with increasing concentrations of H + and/or Ln 3+ in the organic phase.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗