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At least 829 records · Page 46
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Status of the RRR evaluations for 233,235 U and 239 Pu [Slides]

The presentation discusses the R -Matrix Analysis of 233 U, 235 U, and 239 Pu and how their interplay among PFNS, TNC, RRR, and neutron multiplicities has a significant impact on benchmarks. The presentation also discusses the 233 U improved agreement on benchmarks, an additional investigation on the thickness of beryllium reflectors, work on URR (up to 40 keV) and/or extension of RRR (600 eV to 2 keV). Also discussed is how the 235 U progresses on understanding reactivity rates related to depletion calculations, improved agreement with measured (capture) data is quite insensitive to resolve the negative slope, and how the 239 Pu negative slope as a function of the temperature is not understood yet (bias over 2σ lower than measured).

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2023

Investigation of the Role of the Role of Nuclear Physics in Heavy Element Nucleosynthesis, through the Study of Key Reactions, and the Improvement of Theoretical Reaction Rates (Final Report)

Neutrino-driven winds in core-collapse supernovae have been identified as a possible site for the production of elements heavier than iron. Traditionally, these neutrino-driven winds have been proposed as the site of the main r-process. Recent simulations fail to reproduce the conditions required for the main r-process. while they remain a promising site for producing the lightest elements beyond iron, e.g., Sr, Y, and Zr through the νp process. The efficiency of the νp process depends on the hydrodynamical conditions, the electron fraction (which is related to the neutrino properties), and the nuclear reactions on many short-lived nuclei with limited (if at all) experimental information. The reaction rates on these nuclei are based on theoretical predictions using the Hauser-Feshbach model. Recent sensitivity studies have highlighted the importance of neutron-induced reactions on these nuclei along the νp process path. This work aimed to experimentally constrain reaction rates that are known to play a key role in the neutrino-p process nucleosynthesis. A secondary subsequently-added objective was to start the implementation of techniques that improve the description of nuclear properties in the Hauser-Feshbach model by extending the microscopic nuclear level density description offered via the shell model to high excitation energies without using experiment-based renormalizations. The main objective of this work was the experimental constraint of the 56 Ni(n,p) 56 Co reaction rate via a measurement of the inverse reaction 56 Co(p,n) 56 Ni at the National Superconducting Cyclotron Laboratory (NSCL) and later the Facility for Rare Isotope Beams (FRIB). This reaction is considered the key one for determining the yields possible by the neutrino-p process. A technique for this type of measurement in inverse kinematics at low energies did not exist before this work. The work also had two secondary objectives. First, to contribute to efforts to measure the same reaction in direct kinematics using a radioactive target at Los Alamos National Laboratory (LANL), and second, to advance work to implement shell-model-deduced microscopic level densities in Hauser-Feshbach calculations. The project has resulted in the development of the first technique to perform (p,n) cross-section measurements in relevant-for-astrophysics low energies in inverse kinematics using a magnetic spectrometer or separator, and neutron detectors for neutron tagging. It has also resulted in the precise measurement of the cross-section of the 40 Ar(p,n) 40 K reaction in a proof-of-principle experiment realized by using a beam-line quadrupole of the ReA3 accelerator of NSCL/FRIB. As part of this project the technique was successfully adapted to make use of the superior acceptance of the Separator for Capture Reactions (SECAR) at FRIB. In this project, the required experimental setup simulations and beam optics were developed and tested with the measurement of the 58 Fe(p,n) 58 Cu reaction cross-section. Additionally, this project contributed with simulation work to the development of a technique to measure (n,p) reactions with radioactive targets at LANL, and which resulted in the measurement of the key 56 Ni(n,p) 56 Co reaction cross-section at neutron energies above ≈1 MeV. Last, the project initiated work in the development of shell model based level densities using the moments method.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

IER - 551: Experiment for Unresolved Resonance of Plutonium Actinides (EUROPA): CED-1 for True Intermediate Pu Benchmark

IER-551 or the Experiment for Unresolved Resonance Of Plutonium Actinides (EUROPA), is an experiment campaign to design and execute a series of true intermediate energy plutonium critical configurations. EUROPA is a collaboration between Los Alamos National Laboratory (LANL), Oak Ridge National Laboratory (ORNL), and the French Institut de Radioprotection et de Sûreté Nucléaire (IRSN) to validate current and future evaluations of 239,240 Pu isotopes. Preliminary designs were optimized using Particle Swarm Optimization to save on computation time and the configuration with highest percentage of intermediate neutrons causing fission found was BeO-Cd. This combination has over 70% of fissions occurring from intermediate energy neutrons. Secondary considerations regarding end benchmark uncertainties and quality of nuclear data resulted in a beryllium metal only experiment proposed as the final system. This final preliminary design achieves 68% intermediate fissions, sensitivities of fission and capture cross sections of 239 Pu of 0.3021 and -0.1610 respectively.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Status of the RRR evaluations for 233,235 U and 239 Pu [Slides]

The presentation discusses the R -Matrix Analysis of 233 U, 235 U, and 239 Pu and how their interplay among PFNS, TNC, RRR, and neutron multiplicities has a significant impact on the benchmarks. The presentation also discusses the 233 U improved agreement on benchmarks, an additional investigation on the thickness of beryllium reflectors, work on URR (up to 40 keV) and/or extension of RRR (600 eV to 2 keV). Also discussed is how the 235 U progresses on understanding reactivity rates related to depletion calculations, improved agreement with measured (capture) data is quite insensitive to resolve the negative slope, and how the 239 Pu negative slope as a function of the temperature is not understood yet (bias over 2σ lower than measured).

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2024

Do not forget the electrons: Extending moderately-sized nuclear networks for multidimensional hydrodynamic codes

Context.Nuclear networks are widely used coupled with hydrodynamical simulations of explosive scenarios to account for the change of nuclear species and energy generation rate due to nuclear reactions. In this way, there is a feedback mechanism between the hydrodynamical state and the nuclear processes. Unfortunately, the timescale of nuclear reactions is orders of magnitude smaller than the dynamical timescale that drives hydrodynamical simulations. Therefore, these nuclear networks are usually very small, reduced in most cases to a dozen elements, especially when simulations are carried out in more than one dimension. Aims.We present here an extended nuclear network, with 90 species, designed for being coupled with hydrodynamic simulations, which includes neutrons, protons, electrons, positrons, and the corresponding neutrino and anti-neutrino emission. This network is also coupled with temperature, making it extremely robust and, together with its size, unique of its kind. The inclusion of electron captures on free protons makes the network very appropriate for multidimensional studies of Type Ia supernova explosions, especially when the exploding object is a massive white dwarf. Methods.We perform several tests that are relevant to simulate explosive scenarios, such as Type Ia supernovae and core-collapse supernovae. We compare the results of the 90 nuclei network with a standardα-chain network with 14 elements to evaluate the differences in the energy generation rate. We also evaluate the relevance of including the electrons in the network in terms of generated yields and how it affects the pressure of a degenerate fluid such as that of white dwarfs. The results obtained with the 90-nuclei network have been verified with a much larger 2000-nuclei network built from REACLIB (WinNet), in terms of nuclear energy generation rate, pressure, and produced yields. Results.The results obtained with the proposed medium-sized network compare fairly well, to a few percent, with those computed withWinNetin scenarios reproducing the gross physical conditions of current Type Ia supernova explosion models. In those cases where the carbon and oxygen fuel ignites at high density, the high-temperature plateau typical of the nuclear statistical equilibrium regime is well defined and stable, allowing large integration time steps. We show that the inclusion of electron captures on free protons substantially improves the estimation of the electron fraction of the mixture. Therefore, the pressure is better determined than in networks where electron captures are excluded, which will ultimately lead to more reliable hydrodynamic models. Explosive combustion of helium at low density, occurring near the surface layer of a white dwarf, is also better described with the proposed network, which gives nuclear energy generation rates much closer toWinNetthan typical reduced alpha networks. Conclusions.A nuclear network withN= 90 species, including electrons, aimed at multidimensional calculations of supernova explosions is described and verified. The proposed network is suitable for the study of Type Ia supernova explosions because it provides better values of pressure and electron abundance than other existing networks with smaller or even a similar size but without including electron capture processes.

Astronomy & Astrophysics↗
DOE OSTI2025

Possible Observation of Quadrupole Waves in Spin Nematics

Discovery of new states of matter is a key objective in modern condensed matter physics, which often leads to revolutionary technological advancements such as superconductivity. Quantum spin nematic, a “hidden order” that evades conventional magnetic probes, is one such state. Na 2 ⁢BaNi⁢(PO 4 ) 2 is a potential spin nematic material, suggested by the observation of a two-magnon Bose-Einstein condensation from above the saturation field. However, direct confirmation of the spin nematicity remains elusive. Here, this Letter presents inelastic neutron scattering spectra from the putative spin nematic phases of Na 2⁢ BaNi⁢(PO 4 ) 2 , revealing low-energy quadrupole waves that are absent in the neighboring conventional magnetic phases. A spin-one model quantitatively captures the full details of the spin excitation spectra across all low-temperature phases, providing direct evidence of the spin nematic orders. Additionally, we show evidence of the three-magnon continuum and two-magnon bound states in the 1/3-magnetization plateau, revealing condensation of the two-magnon bound state as the origin of the low-field spin nematic supersolid phase.

Sheng, Jieming [Southern University of Science and↗
DOE OSTI2020

Benchmark for Fuel Shuffling and Depletion for Pebble-Bed Reactors

Pebble bed reactors have specific operational characteristics when their fuel-cycle and fueling operations are considered. They are specifically distinguished by other type of nuclear reactor designs by their online fuel recycling scheme, where the fuel elements that have not yet reached discharge burnup can be reloaded and recycled continuously during normal operation. The fuel in a pebble bed reactor is not stationary and stochastically moves through the core once or several times during its lifetime, which allows them to operate without requiring a large excess reactivity hold for the burnup. However, this characteristic of pebble bed reactors introduces challenges in simulation, as each pebble can take many different trajectories through the core, its composition depends on the details of the irradiation history that is unique to its aggregated path through the core. For predicting the safety performance characteristics, such as source term, maximum fuel temperatures and fuel failure rates, etc., it is important to accurately incorporate the movement of pebbles through the core during their lifetime in a multi-physics simulation together with other phenomena. The equilibrium core analysis for pebble bed reactors are performed with multi-physics tools including fuel depletion in a multi pass reload coupled to the fuel movement. Currently, there are only a few legacy multi-physics simulation tools that can implement the pebble flow characteristics and perform equilibrium core analysis for pebble bed reactors. However, there are development efforts on-going under Department of Energy's Nuclear Energy Advanced Modelling and Simulation program and also in private industry for including these capabilities into their modelling and simulation tools. Any new development in the modelling and simulation tools needs to be validated by using tools such as experiments, analytical solutions or code-to-code benchmarks. In this work, a code-to-code benchmark for the equilibrium core analysis capability of pebble bed reactors was developed. Multiple cases were identified to capture different fuel cycle strategies that can be used in PBRs. The results of each case are presented in terms of overall equilibrium core characteristics: the discharge burnup; spatial burnup distribution; spatial isotopic distributions; axial and radial neutron flux distributions and power history of fuel elements per pass through the core for both a prototypical pebble bed High Temperature Gas-cooled Reactor and a prototypical pebble bed Fluoride-salt cooled High temperature Reactor.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2026

Halo Nuclei from Ab Initio Nuclear Theory

A realistic description of halo nuclei, characterized by low-lying breakup thresholds, requires a proper treatment of continuum effects. We have developed an ab initio approach, the No-Core Shell Model with Continuum (NCSMC), capable of describing both bound and unbound states in light nuclei in a unified way. With chiral two- and three-nucleon interactions as the only input, we can predict the structure and dynamics of halo and other light nuclei and, by comparing to available experimental data, test the quality of chiral nuclear forces. We review NCSMC calculations of weakly bound states and resonances of the exotic halo nuclei 6He, 8B, 11Be, and 15C. For the latter, we discuss its production in the capture reaction 14C(n,𝛾 )15C. We highlight the challenges of a description of 6He as a Borromean n-n-4He system. Finally, we present our calculations of excited states in 10Be exhibiting a one-neutron halo structure and a large scale No-Core Shell Model investigation of 11Li as a precursor of a full n-n-9Li NCSMC study.

Navrátil, Petr↗
DOE OSTI2024

Pivotal Roles of Triple Screening-Topological, Electrostatic, and Hydrodynamic-On Dynamics in Semidilute Polyelectrolyte Solutions

For semidilute polyelectrolyte solutions, it is generally assumed that topological, electrostatic, and hydrodynamic interactions are screened (called triple screening). Despite a large body of research focused on polyelectrolyte solutions, the concept of triple screening has never been rigorously verified. In this work, we test the concept by probing concentration fluctuations in aqueous solutions containing a well-studied polyelectrolyte, sodium poly(styrenesulfonate) (NaPSS) with neutron scattering, theory, and molecular dynamics simulations. Neutron spin–echo (NSE) and small-angle neutron scattering (SANS) data from semidilute solutions of NaPSS are presented at different polymer and salt (NaCl) concentrations. A combined theory for structure (J. Chem. Phys. 105, 5183 (1996)) and dynamics (J. Chem. Phys. 107, 2619 (1997)), which captures effects of hydrodynamic, topological, and electrostatic screening, is used to interpret the experimental results. Here, the theory quantitatively predicts the decay rate obtained from the NSE measurements while capturing the shape and concentration dependencies of the polyelectrolyte peak observed in the SANS spectra. Detailed comparisons of the theory and the experiments reveal that the wavevector-dependent decay rate of concentration fluctuations in semidilute solutions of polyelectrolytes is dictated by the screening of hydrodynamic, topological, and electrostatic interactions. This conclusion is corroborated by coarse-grained molecular dynamics simulations, executed without any hydrodynamic interactions, which fail to capture the correct wavevector dependence of the decay rate. These results highlight that the theories based on the concept of triple screening provide a quantitative framework for predicting a relation between the structure and dynamics of polyelectrolyte solutions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1985

Search for stellar collapse with the MACRO detector at Gran Sasso

It is viewed that in stellar evolution stars in the range of 8 to 12 solar masses evolve gradually as increasingly heavier nuclei are produced and then consumed in a series of exothermic thermonuclear processes ultimately leading to the formation of a core composed almost entirely of nickel and iron. When the mass of this hot iron-nickel core reaches the critical value of approximately 1.4 solar masses, electron degeneracy pressure is no longer able to support the outer layers of the star and a collapse process begins. Since the core has exhausted its thermonuclear fuel, further stages of thermonuclear burning cannot prevent a runaway collapse. As the density reaches 10 to the 10th power gm sub/cm at a temperature near 10 to the 10th power k, most of the heavy nuclei are dissociated into free nucleons and electron capture on free protons leads to a decrease in the degeneracy pressure and further acceleration of the collapse process. Although this general picture has received substantial confirmation over the past two decades with the discovery of radio pulsars (neutron stars), X-ray pulsars (accreting binary neutron stars) and Cyg X-1 (probably an accreting black hole), an actual neutrino burst is not yet convincingly detected.

Steinberg, R.↗
DOE OSTI2021

Reconstruction of concrete microstructure using complementarity of X-ray and neutron tomography

The concrete microstructure was successfully reconstructed using the complementarity of X-ray and neutron computed tomography (CT). Neither tomogram alone was found to be suitable to properly describe the microstructure of concrete under this study. However, by merging the information revealed by the two modalities, and using image segmentation, noise reduction, and image registration techniques we reconstruct the concrete microstructure. Void, aggregate, and cement paste phases are successfully captured down to the images' spatial resolution, even though the aggregate consists of multiple minerals. The coarse-aggregate volume fraction of the reconstructed microstructure was similar to that of the mixing proportions. Furthermore, image-based finite element analysis is performed to demonstrate the effects of microstructure on stress concentration and strain localization.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Carbonation of Alkaline Earth Metal Hydroxides: Structure across Nano- to Mesoscales

The conversion of gaseous CO 2 into a solid constitution through mineralization is an active area of carbon capture, and alkaline earth metal hydroxides (M(OH) 2 , M = Ca 2+ , Mg 2+ ) are frontrunners in this area. As model systems, nanolime samples are excellent templates for the study of this reaction. Here, we have examined these under ambient pressure conditions with controlled humidity and CO 2 . Utilizing a broad range of analytical methods, we first established the purity and structures of the selected materials. We then examined the structural changes due to carbonation, using infrared spectroscopy, X-ray scattering, and neutron scattering. The resulting structural changes are resolved from nanoscale to mesoscale and from early-stage to late-stage carbonation. Ca(OH) 2 and Mg(OH) 2 are found to behave quite differently. As expected from prior work, the carbonation of Ca(OH) 2 is kinetically favored. Further, our structure studies suggest this is due to a facile reaction at the fractal interface of the particles. From early- to late-stage carbonation, there is a consistent increase in the fractal roughness. This is in contrast to Mg(OH) 2 where the same surface evolves into a smooth conformal coating. For this material the major reacting component is at the mesoscale, suggesting globular particle growth or evolving macro-porosity. Because neutron scattering is sensitive to hydrogen content, we expected a significant change as M(OH) 2 evolves to MCO 3 . Such a change is found for Ca(OH) 2 but not for Mg(OH) 2 , providing evidence for the formation of hydrated carbonates for the later material. The formation of a conformal layer along with water-rich carbonate formation is an impediment to the use of Mg(OH) 2 for carbon capture. For energy-efficient carbon capture, it would be desirable to enhance carbonation rates for Mg(OH) 2 , and one possible route would be the use of anhydrous fluids.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

The scoping, design, and plasma physics optimization of the Eos neutron source stellarator

On the path to a fusion pilot plant, Thea Energy plans to build Eos, a sub-breakeven, deuterium-deuterium, beam-target fusion, stellarator neutron source facility for producing tritium and other valuable radioisotopes. In this paper, a set of 1D plasma physics models are coupled and used to design the operating point of the facility and predict performance. At this foundational stage of the design, analytic and approximate models are sufficient to capture the leading-order effects, and fast enough to run in the inner loop of an optimizer. Higher-fidelity analyses will follow. Models of 1D profile-dependent neutral beam stopping, ion beam slowing down, beam-target fusion, electron-ion classical heat transfer, energy confinement (ISS04), beam pressure, beam heating of ions and electrons, beam-beam fusion fraction, and neutral beam injection and gyrotron heating electrical efficiencies are included. A numerical optimizer is used to determine the minimum required facility electric power to generate tritium at a given rate. A potentially advantageous regime is described in which modern precisely-quasisymmetric stellarators, new high-temperature superconductors, ITER-derived neutral beam injection, and new high-frequency gyrotrons enable a suitible target plasma with hot electrons, cold ions, peaked density and temperature profiles, and high beam-injected ion density. It appears possible at this time for a facility with a medium-scale and medium-strength stellarator whose required facility electric power is less than 40 MW to produce $2.5\times 10^{17}$ neutrons s -1 for the production of radioisotopes. With the addition of a tritium breeding blanket, such a facility could produce 0.2 grams d -1 or 70 grams yr -1 of tritium.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Measurements of fusion reaction history in inertially confined burning plasmas

Direct evidence of inertially confined fusion ignition appears in the abrupt temperature increase and consequent rapid increase in the thermonuclear burn rate as seen in the reaction history. The Gamma Reaction History (GRH) and Gas Cherenkov Detector (GCD) diagnostics are γ-based Cherenkov detectors that provide high quality measurements of deuterium–tritium fusion γ ray production and are, thus, capable of monitoring the thermonuclear burn rate. Temporal shifts in both peak burn time and burn width have been observed during recent high-yield shots (yields greater than 1017 neutrons) and are essential diagnostic signatures of the ignition process. While the current GRH and GCD detectors are fast enough to sense the changes of reaction history due to alpha heating, they do not have enough dynamic range to capture the onset of alpha heating. The next generation of instrumentation, GRH-15m, is proposed to increase the yield-rate coverage to measure the onset of alpha-heating.

42 ENGINEERING↗
NASA NTRS2016

A Computationally-Efficient, Multi-Mechanism Based Framework for the Comprehensive Modeling of the Evolutionary Behavior of Shape Memory Alloys

The report summarizes the accomplishments made during the 4-year duration of the project. Here, the major emphasis is placed on the different tasks performed by the two research teams; i.e., the modeling activities by the University of Akron (UA) team and the experimental and neutron diffraction studies conducted by the University of Central Florida (UCF) team, during this 4-year period. Further technical details are given in the upcoming sections by UA and UCF for each of the milestones/years (together with the corresponding figures and captions).The project majorly involved the development, validation, and application of a general theoretical model that is capable of capturing the nonlinear hysteretic responses, including pseudoelasticity, shape memory effect, rate-dependency, multi-axiality, asymmetry in tension versus compression response of shape memory alloys. Among the targeted goals for the SMA model was its ability to account for the evolutionary character response (including transient and long term behavior under sustained cycles) for both conventional and high temperature (HT) SMAs, as well as being able to simulate some of the devices which exploit these unique material systems. This required extensive (uniaxial and multi-axial) experiments needed to guide us in calibrating and characterizing the model. Moreover, since the model is formulated on the theoretical notion of internal state variables (ISVs), neutron diffraction experiments were needed to establish the linkage between the micromechanical changes and these ISVs. In addition, the design of the model should allow easy implementation in large scale finite element application to study the behavior of devices making use of these SMA materials under different loading controls. Summary of the activities, progress/achievements made during this period is given below in details for the University of Akron and the University (Section 2.0) of Central Florida (Section 3.0).

Alloys↗
DOE OSTI2020

Crystallographic orientation and spatially resolved damage in a dispersion-hardened Al alloy

The in-situ neutron diffraction technique, in combination with both the full-field crystal elasto-viscoplastic finite element model and microstructural characterization, was used to study the deformation-induced damage anisotropy in a commercial Al alloy, subjected to uniaxial tensile and cyclic loading. The simulations capture well the crystallographic-orientation-dependent lattice strain behavior. The hard grains, e.g. those orientated with the <111> and <422> orientations parallel with the uniaxial loading direction (LD), feature large Taylor factors and seem more prone to form damage-related band structures. Their effective elastic moduli decrease with the accumulation of damage, which are different from the soft grains orientated with the <200> orientation along the LD. Correlation between the distribution of voids and that of the residual lattice strain developed after failure may exist. The maximum tensile type residual lattice strain observed after failure may be resulted from the band structure formed in the hardest <111> grains. It was revealed that the band structure triggered by the hard particles could be one of sources of damage. In addition, while the specimen was obviously damaged, a fast stress relief was evidenced after unloading from the tension, especially at the beginning of unloading. Our present investigations provide a novel method for exploring the damage mechanisms of polycrystalline materials during plastic deformation.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Interpenetration and kinetic effects in converging, high-energy plasma jets

In this work, we report on numerical simulations of laser-driven convergent plasma fusion targets. These “inverted corona” fusion targets are useful for the study of counter-streaming and converging rarefied plasma flows, and previous experiments have demonstrated their potential as neutron sources. The scheme consists of a fuel layer lined along the interior surface of a hollow plastic shell that is laser-ablated and expands inward towards the target center. The plasma streams generated in these targets are initially nearly collisionless as they converge, leading to wide interaction length scales and long interaction time scales as the jets interpenetrate. Such kinetic effects impact mixing of constituent ions - a phenomenon not properly captured by single-fluid hydrodynamic simulations. Here we conduct numerical simulations using two different methods: (1) single-fluid simulations in HYDRA, and (2) kinetic-ion, fluid-electron hybrid particle-in-cell (PIC) simulations in the code Chicago. It is shown that the initially nearly collisionless plasma fronts interpenetrate deeply and lead to broader interaction regions in space and time resulting in significant beam-beam fusion. The two approaches make different, testable predictions for the effect of fuel-layer thickness on neutron yield.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Theory-Guided Inelastic Neutron Scattering of Crystalline Alkaline Aluminate Salts Bearing Principal Motifs of Solution-State Species

Aluminate salts precipitated from caustic alkaline solutions exhibit a correlation between the anionic speciation and the identity of the alkali cation in the precipitate, with the aluminate ions occurring either in monomeric (Al(OH) 4 – ) or dimeric (Al 2 O(OH) 6 2– ) forms. The origin of this correlation is poorly understood as are the roles that oligomeric aluminate species play in determining the solution structure, prenucleation clusters, and precipitation pathways. Characterization of aluminate solution speciation with vibrational spectroscopy results in spectra that are difficult to interpret because the ions access a diverse and dynamic configurational space. To investigate the Al(OH) 4 – and Al 2 O(OH) 6 2– anions within a well-defined crystal lattice, inelastic neutron scattering (INS) and Raman spectroscopic data were collected and simulated by density functional theory for K 2 [Al 2 O(OH) 6 ], Rb 2 [Al 2 O(OH) 6 ], and Cs[Al(OH) 4 ]·2H 2 O. These structures capture archetypal solution aluminate species: the first two salts contain dimeric Al 2 O(OH) 6 2– anions, while the third contains the monomeric Al(OH) 4 – anion. Here, comparisons were made to the INS and Raman spectra of sodium aluminate solutions frozen in a glassy state. In contrast to solution systems, the crystal lattice of the salts results in well-defined vibrations and associated resolved bands in the INS spectra. The use of a theory-guided analysis of the INS of this solid alkaline aluminate series revealed that differences were related to the nature of the hydrogen-bonding network and showed that INS is a sensitive probe of the degree of completeness and strength of the bond network in hydrogen-bonded materials. Results suggest that the ionic size may explain cation-specific differences in crystallization pathways in alkaline aluminate salts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗