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At least 1,009 records · Page 56
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Flexible Stellarator Physics Facility

We propose to build a Flexible Stellarator Physics Facility to explore promising regions of the vast parameter space of disruption-free stellarator solutions for Fusion Pilot Plants (FPPs). The FESAC Long Range Plan recognized the quasi-symmetric stellarator as “the leading US approach to developing disruption-free, low-recirculating-power fusion configurations”. To deliver the ambitious Decadal Vision for Commercial Fusion Energy, we must establish a persuasive stellarator program in parallel to the tokamak one: the stellarator will prove to be a better path to a reactor if theoretical predictions are confirmed and novel optimization techniques and strategies work as desired. Since the release of the Long Range Plan in 2020, stellarators have arguably made the most significant advances of all fusion concepts. Groundbreaking results from W7-X demonstrated low neoclassical transport and the successful operation of the island divertor. Advances in theory and modeling now allow us to minimize turbulent transport, to achieve equilibria with precise quasisymmetry, to reduce neoclassical transport and fast ion loss to levels far below what has been previously achieved, and to minimize the effect of coil manufacturing errors. If realized, these advances will lead to cost-effective stellarator designs with confinement comparable to tokamaks but without the fundamental challenges of disruptions and current drive.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Extracting model-independent nuclear level densities away from stability

The nuclear level density (NLD) is a fundamental measure of the complex structure of atomic nuclei at relatively high energies. Here, in this study, we present the first model-independent measurement of the absolute partial NLD for a short-lived nucleus. For this purpose we adapt the recently introduced “shape method” for β-decay experiments, providing the shape of the γ-ray strength function for exotic nuclei. In this work, we show that combining the shape method with the β-Oslo technique allows for the extraction of the NLD of the populated states without the need for theoretical input. This development opens the way for the extraction of experimental NLDs far from stability with major implications in astrophysical and other applications. We benchmark our approach using data for the stable 76 Ge nucleus, finding excellent agreement with previous experimental results. In addition, we present new experimental data and determine the absolute partial level density for the short-lived 88 Kr nucleus. Our results suggest a fivefold increase in the NLD for the case of 88 Kr, compared to the recommended values from semimicroscopic Hartree-Fock Bogoliubov calculations recommended by the RIPL3 nuclear data library. However, our results are in good agreement with other semimicroscopic level density models. We demonstrate the impact of our method on the 87 Kr(n, γ) neutron capture rate and show that our experimental uncertainties for NLDs fulfill the requirements needed for astrophysical calculations predicting r-process abundances.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Efficiency analysis of helium-cooled MAS DNP: case studies of surface-modified nanoparticles and homogeneous small-molecule solutions

Despite the growing number of successful applications of dynamic nuclear polarization (DNP)-enhanced magic-angle spinning (MAS) NMR in structural biology and materials science, the nuclear polarizations achieved by current MAS DNP instrumentation are still considerably lower than the theoretical maximum. Here, the method could be significantly strengthened if experiments were performed at temperatures much lower than those currently widely used (~100 K). Recently, the prospects of helium (He)-cooled MAS DNP have been increased with the instrumental developments in MAS technology that uses cold helium gas for sample cooling. Despite the additional gains in sensitivity that have been observed with He-cooled MAS DNP, the performance of the technique has not been evaluated in the case of surfaces and interfaces that benefit the most from DNP. Herein, we studied the efficiency of DNP at temperatures between ~30 K and ~100 K for organically functionalized silica material and a homogeneous solution of small organic molecules at a magnetic field B 0 = 16.4 T. We recorded the changes in signal enhancement, paramagnet-induced quenching and depolarization effects, DNP build-up rate, and Boltzmann polarization. For these samples, the increases in MAS-induced depolarization and DNP build-up times at around 30 K were not as severe as anticipated. In the case of the surface species, we determined that MAS DNP at 30 K provided ~10 times higher sensitivity than MAS DNP at 90 K, which corresponds to the acceleration of experiments by multiplicative factors of up to 100.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Uniaxial compressive creep tests by spark plasma sintering of 70% theoretical density α -uranium and U-10Zr

Metallic fuels hold numerous advantages over conventional uranium dioxide fuels and are a key component of several liquid metal-cooled advanced reactor concepts including sodium fast reactors. These fuels undergo rapid swelling during early burnup; consequently, they spend most of their reactor lifetime in a porous state. The presence of this porosity alters many of the mechanical properties of the fuel including creep impacting fuel deformation during axial swelling. This work investigates the creep behavior of the porous fuel using a spark plasma sintering technique. Creep tests were performed for the first time on porous α-phase uranium and uranium with 10 wt. % zirconium (U-10Zr) samples. The samples of α-phase uranium and U-10Zr were fabricated from depleted uranium by spark plasma sintering and subjected to uniaxial compressive creep testing. Calculated stress exponents were found to be 2.6±1.6 and 5.7±1.4 for α-U and U-10Zr, respectively, and calculated activation energies were found to be 61.6±1.1kJ/mol for α-U. The creep data were also used to evaluate existing porosity inclusive in creep models.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

Structural damage response of lanthanum and yttrium aluminate crystals to nuclear collisions and electronic excitation: Threshold assessment of irradiation damage

A comparative analysis is performed on the structural damage response and associated mechanisms in lanthanum aluminate and yttrium aluminate crystals under various irradiation conditions by a combination of experimental and theoretical approaches. Under low-energy Au+ irradiation, the damage accumulation curve shows a higher damage rate for LaAlO 3 crystals than YAlO 3 crystals. The relatively low irradiation tolerance of LaAlO 3 to the action of nuclear collisions is ascribed to the large amorphization cross-section and effective cross-section for defect-stimulated amorphization. Under swift Ar 12+ , Ni 19+ and Kr 17+ irradiation with different ion energies and velocities, the formed highly-disordered/amorphous latent tracks with different morphologies in pristine and predamaged crystals are discussed, and the corresponding electronic energy loss and lattice temperature thresholds are quantitatively determined. Compared to YAlO 3 , LaAlO 3 exhibits lower sensitivity and higher damage tolerance to the electronic energy loss process, attributing to its relatively high recrystallization efficiency during the rapid quenching process. Furthermore, the introduction of lattice defects into LaAlO 3 and YAlO 3 crystals considerably enhances the sensitivity and intensity of thermal spike response to the electronic energy loss, and the induced effective modification of track morphologies demonstrates the synergistic effect between the electronic energy loss and pre-existing defects created by nuclear collisions. In this case, even under the action of electronic energy loss below the threshold, the lattice temperature in the nuclear-collision damaged crystalline system could still meet the criterion for track production. The irradiation energy deposited to atoms and induced lattice temperature evolution discussed in this work provide a deeper insight into the complex processes involved in irradiation-induced latent track behaviors.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Microscopic origin of reflection-asymmetric nuclear shapes

The presence of nuclear ground states with stable reflection-asymmetric shapes is supported by rich experimental evidence. Theoretical surveys of odd-multipolarity deformations predict the existence of pear-shaped isotopes in several fairly localized regions of the nuclear landscape in the vicinity of near-lying single-particle shells with Δℓ = Δj = 3. We analyze the role of isoscalar, isovector, neutron-proton, neutron-neutron, and proton-proton multipole interaction energies in inducing the onset of reflection-asymmetric ground-state deformations. The calculations are performed in the framework of axial reflection-asymmetric Hartree-Fock-Bogoliubov theory using two Skyrme energy-density functionals and density-dependent pairing force. We show that reflection-asymmetric ground-state shapes of atomic nuclei are driven by the odd-multipolarity neutron-proton (or isoscalar) part of the nuclear interaction energy. This result is consistent with the particle-vibration picture, in which the main driver of octupole instability is the isoscalar octupole-octupole interaction giving rise to large E3 polarizability. The necessary condition for the appearance of localized regions of pear-shaped nuclei in the nuclear landscape is the presence of parity doublets involving Δℓ = Δj = 3 proton or neutron single-particle shells. This condition alone is, however, not sufficient to determine whether pear shapes actually appear, and, if so, what the corresponding reflection-asymmetric deformation energies are. The predicted small reflection-asymmetric deformation energies result from dramatic cancellations between even- and odd-multipolarity components of the nuclear binding energy.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Defining a Metric to Assess Leachability of Contaminants from Cementitious Waste Forms in Lab Testing Related to Hanford - 20478

This paper reports on the determination of performance metrics for the release of four contaminants (technetium, iodine, nitrate, and chromium) from a theoretical supplemental low-activity waste (LAW) inventory of grout in the Hanford Integrated Disposal Facility (IDF). The performance metric was defined as a retardation factor, R, that can be used to quantify a waste form's ability to retain one contaminant compared with an un-retarded species (e.g., sodium). By setting the target R value at the magnitude required to maintain concentrations of the contaminants below the drinking water standard at the point of compliance for the IDF, a bar for grout leach performance can be established for screening laboratory leach test data. The R can be converted to a corresponding laboratory-observed diffusivity value against which to assess leach test data. The individual performance metrics were determined through an iterative set of simulations using a variable saturation and transport flow model of a grout waste form inventory in the IDF to calculate the resulting concentration-based requirements at the point of compliance. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2021

In Situ High Energy X-ray Diffraction Characterization of Phase Transformations and Mechanical Behaviors in Rapidly Solidified Titanium and Stainless Steel Alloys [Thesis]

Advanced manufacturing techniques like additive manufacturing (AM) have poised themselves to revolutionize metal manufacturing. A wide range of AM techniques are capable of manufacturing metal components with unique, complex geometries and hastening the scientific-engineering-development cycle. Metal AM relies on a layer-by-layer rapid manufacturing process to build components from the substrate up. Rapid solidification is a large departure from traditional metal manufacturing due to its complex physics. Characterization of rapid solidification is difficult, stemming from the small volumes used in AM and the fast dynamics of the process. High energy X-ray diffraction (HEXRD) is a solution to the characterization problems of rapidly solidified alloys and AM. HEXRD can probe small volumes at fast rates and provides a wide range of thermomechanical and kinetic information. This thesis presents the application of HEXRD to rapidly solidified titanium and stainless steel alloys through a series of case studies. In the first two studies, HEXRD is applied to rapidly solidified titanium and stainless steel welds. The materials are characterized for their temperature history, phase changes, kinetics, and microstructural evolution. In the next case study, HEXRD is applied to characterize phase changes in elastocaloric NiTi shape memory alloys (SMAs) under thermomechanical load. HEXRD, in conjunction with other tools, is used to explain the superior performance of the additively manufactured SMAs. In the final two case studies, HEXRD is used to measure the mechanical response of AM parts with complex geometries; namely, the octet truss lattice. Diffraction reveals a wide range of materials information about the AM microstructure including unexpected phases, texture, and mechanical response to loading. The mechanical results from HEXRD and then compared with theoretical predictions about the performance of octet truss lattices. Summarily, HEXRD is a diverse tool that is poised to address the complex characterization problems of many aspects of the additive manufacturing process.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Hydrodynamic Predictions for the Next Outburst of T Coronae Borealis: It Will Be the Brightest Classical or Recurrent Nova Ever Observed in X-Rays*

T Coronae Borealis (TCrB) is a recurrent nova with recorded outbursts in 1866 and 1946 and possible outbursts in 1217 and 1787. It is predicted to explode again in 2025 or 2026 based on multiple observational studies. The system consists of a massive ( M wd ≳ 1.35 M ⊙ ) white dwarf (WD) and a red giant (M3–M4 III). We have performed 1D hydrodynamic simulations with NOVA to predict the behavior of the next outburst. These simulations consist of a range of mass accretion rates onto ∼1.35 M ⊙ WDs, designed to bound the conditions necessary to achieve ignition of an explosion after an ≈80 yr interoutburst period. We have used both carbon–oxygen and oxygen–neon initial compositions, in order to include the possible ejecta abundances to be measured in the observations of the next outburst. As the WD in the TCrB system is observed to be massive, theoretical predictions reported here imply that the WD is growing in mass as a consequence of the thermonuclear runaway. Therefore, the secular evolution of the WD may allow it to approach the Chandrasekhar limit and either explode as a Type Ia supernova or undergo accretion-induced collapse, depending on its underlying composition. We have followed the evolution of just the WD, after removing the ejected matter from the surface layers. Our intent is to illuminate the mystery of the unique, second maximum in the two well-observed outbursts and we have found conditions that bracket the predictions.

Cataclysmic variable stars↗
DOE OSTI2024

Assessing Gas-Phase Ion Reactivity of 50 Elements with NO and the Direct Application for 239 Pu in Complex Matrices Using ICP-MS/MS

Understanding the reactivity of metal cations with various reaction gases in ICP-MS/MS is important to determine the best gas to use for a given analyte/interference pair. In this study, nitric oxide (NO) was investigated as the reaction gas following previous experimental designs. The reactions with 50 elements were investigated to examine periodic trends in reactivity, validate theoretical modeling of reaction enthalpies as a method to screen reactant gases, and provide a baseline for potential in-line gas separation methods. ICP-MS/MS studies involving actinides are typically limited to Th, U and Pu, with analyses of Np and Am rarely reported in the literature. To date, only two previous methods have investigated the use of NO in ICP-MS/MS analyses. To showcase the utility of NO, a method was developed to measure 239 Pu in the presence of environmental matrix constituent and other actinides, like what could be expected from post-detonation debris, with no chemical separation prior to analysis. 239 Pu + was reacted to form 239 Pu 16 O + , eliminating interferences derived from the sample matrix by measuring 239 Pu + intensity at m/z = 255 ( 239 Pu 16 O + ). To validate NO for 238 U 1 H + interference removal in environmental matrices, standard reference materials were diluted to 1 mg per gram of solution and spiked to 0.05 pg/g of 239 Pu and 1 µg/g 238 U (Pu/U = 5 x 10 -8 ). Measured 239 Pu concentrations were within 6% of the spiked value. In conclusion, these results demonstrate that reliable 239 Pu measurements can be made at levels relevant to nuclear forensics without the need for extensive chemical matrix separation prior to analysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Phonon Spectroscopy in Antimony and Tellurium Oxides

α-Sb 2 O 3 (senarmontite), β-Sb 2 O 3 (valentinite), and α-TeO 2 (paratellurite) are compounds with pronounced stereochemically active Sb and Te lone pairs. The vibrational and lattice properties of each have been previously studied but often lead to incomplete or unreliable results due to modes being inactive in infrared or Raman spectroscopy. Here in this paper, we present a study of the relationship between bonding and lattice dynamics of these compounds. Mössbauer spectroscopy is used to study the structure of Sb in α-Sb 2 O 3 and β-Sb 2 O 3 , whereas the vibrational modes of Sb and Te for each oxide are investigated using nuclear inelastic scattering, and further information on O vibrational modes is obtained using inelastic neutron scattering. Additionally, vibrational frequencies obtained by density functional theory (DFT) calculations are compared with experimental results in order to assess the validity of the utilized functional. Good agreement was found between DFT-calculated and experimental density of phonon states with a 7% scaling factor. The Sb–O–Sb wagging mode of α-Sb 2 O 3 whose frequency was not clear in most previous studies is experimentally observed for the first time at ~340 cm -1 . Softer lattice vibrational modes occur in orthorhombic β-Sb 2 O 3 compared to cubic α-Sb 2 O 3 , indicating that the antimony bonds are weakened upon transforming from the molecular α phase to the layer-chained β structure. The resulting vibrational entropy increase of 0.45 ± 0.1 kB/Sb 2 O 3 at 880 K accounts for about half of the α–β transition entropy. The comparison of experimental and theoretical approaches presented here provides a detailed picture of the lattice dynamics in these oxides beyond the zone center and shows that the accuracy of DFT is sufficient for future calculations of similar material structures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Seismic moment tensor classification using elliptical distribution functions on the hypersphere

Discrimination of underground explosions from naturally occurring earthquakes and other anthropogenic sources is one of the fundamental challenges of nuclear explosion monitoring. In an operational setting, the number of events that can be thoroughly investigated by analysts is limited by available resources. The capability to rapidly screen out events that can be robustly identified as not being explosions is, therefore, of great potential benefit. Nevertheless, possible mis-classification of explosions as earthquakes currently limits the use of screening methods for verification of test-ban treaties. Moment tensors provide a physics-based classification tool for the characterization of different seismic sources and have enabled the advent of new techniques for discriminating between earthquakes and explosions. Following normalization and projection of their six-degree vectors onto the hypersphere, existing screening approaches use spherically symmetric metrics to determine whether any new moment tensor may have been an explosion. Here, we show that populations of moment tensors for both earthquakes and explosions are anisotropically distributed on the hypersphere. Distributions possessing elliptical symmetry, such as the scaled von Mises–Fisher distribution, therefore provide a better description of these populations than the existing spherically symmetric models. We describe a method that uses these elliptical distributions in combination with a Bayesian classifier to achieve successful classification rates of 99 per cent for explosions and 98 per cent for earthquakes using existing catalogues of events from the western United States. The 1983 May 5 Crowdie underground nuclear test and 2018 July 20 DAG-1 deep-borehole chemical explosion are the only two explosions out of 140 that are incorrectly classified. Application of the method to the 2006–2017 nuclear tests in the Democratic People’s Republic of Korea yields 100 per cent identification rates and we provide a simple routine MTid for general usage. The approach provides a means to rapidly assess the likelihood of an event being an explosion and can be built into monitoring workflows that rely on simultaneously assessing multiple different discrimination metrics.

58 GEOSCIENCES↗
DOE OSTI2024

Observation of the Electromagnetic Field Effect via Charge-Dependent Directed Flow in Heavy-Ion Collisions at the Relativistic Heavy Ion Collider

The deconfined quark-gluon plasma (QGP) created in relativistic heavy-ion collisions enables the exploration of the fundamental properties of matter under extreme conditions. Noncentral collisions can produce strong magnetic fields on the order of 10 18 G , which offers a probe into the electrical conductivity of the QGP. In particular, quarks and antiquarks carry opposite charges and receive contrary electromagnetic forces that alter their momenta. This phenomenon can be manifested in the collective motion of final-state particles, specifically in the rapidity-odd directed flow, denoted as v 1 ( y ) . Here, we present the charge-dependent measurements of d v 1 / d y near midrapidities for π ± , K ± , and p ( p ¯ ) in Au + Au and isobar ( Ru 44 96 + Ru 44 96 and Zr 40 96 + Zr 40 96 ) collisions at s NN = 200 GeV , and in Au + Au collisions at 27 GeV, recorded by the STAR detector at the Relativistic Heavy Ion Collider. The combined dependence of the v 1 signal on collision system, particle species, and collision centrality can be qualitatively and semiquantitatively understood as several effects on constituent quarks. While the results in central events can be explained by the u and d quarks transported from initial-state nuclei, those in peripheral events reveal the impacts of the electromagnetic field on the QGP. Our data put valuable constraints on the electrical conductivity of the QGP in theoretical calculations. Published by the American Physical Society 2024

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

A theoretical investigation of the hydrolysis of uranium hexafluoride: the initiation mechanism and vibrational spectroscopy

Depleted uranium hexafluoride (UF 6 ), a stockpiled byproduct of the nuclear fuel cycle, reacts readily with atmospheric humidity, but the mechanism is poorly understood. Here we compare several potential initiation steps at a consistent level of theory, generating underlying structures and vibrational modes using hybrid density functional theory (DFT) and computing relative energies of stationary points with double-hybrid (DH) DFT. A benchmark comparison is performed to assess the quality of DH-DFT data using reference energy differences obtained using a complete-basis-limit coupled-cluster (CC) composite method. The associated large-basis CC computations were enabled by a new general-purpose pseudopotential capability implemented as part of this work. Dispersion-corrected parameter-free DH-DFT methods, namely PBE0-DH-D3(BJ) and PBE-QIDH-D3(BJ), provided mean unsigned errors within chemical accuracy (1 kcal mol -1 ) for a set of barrier heights corresponding to the most energetically favorable initiation steps. The hydrolysis mechanism is found to proceed via intermolecular hydrogen transfer within van der Waals complexes involving UF 6 , UF 5 OH, and UOF 4 , in agreement with previous studies, followed by the formation of a previously unappreciated dihydroxide intermediate, UF 4 (OH) 2 . The dihydroxide is predicted to form under both kinetic and thermodynamic control, and, unlike the alternate pathway leading to the UO 2 F 2 monomer, its reaction energy is exothermic, in agreement with observation. Finally, harmonic and anharmonic vibrational simulations are performed to reinterpret literature infrared spectroscopy in light of this newly identified species.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Investigation of the thermal conductivity of molten LiF-NaF-KF with experiments, theory, and equilibrium molecular dynamics

Molten salts are being proposed for numerous advanced energy applications, including advanced nuclear reactors, concentrating solar power plants, thermal energy storage, and fusion reactors. Accurate knowledge of the thermophysical properties of molten salts directly impact the performance of these energy systems and are essential for design and safety analyses. Thermal conductivity data for fluoride molten salts and mixtures are especially lacking. In this work, experimental measurements of thermal conductivity using the steady-state variable gap technique were performed on eutectic LiF-NaF-KF from 834 to 1195 K. The experiment accounts for radiative, convective, and conductive heat losses. In addition, theoretical and molecular dynamics models are used, from 750 K up to 1300 K, to estimate the thermal conductivity for comparison with the experimental results. The results of experiments show a weak negative deviation of thermal conductivity with temperature, unlike previous experimental results in the literature. The measured thermal conductivity magnitudes agree with the theoretical and molecular dynamics predictions, aside from the data above 1100 K, where heat losses and radiative errors are the most significant, having a 16% maximum deviation from theory. These experimental results provide new thermal conductivity data for the LiF-NaF-KF system and further validation of the predictive models. The theoretical model was used to map the composition and temperature dependent thermal conductivity of LiF-NaF-KF and the mapping’s deviation from a linear additivity estimation of thermal conductivity. Additionally, this mapping showed the highest deviations from linearity for KF-LiF rich mixtures and increasing deviation with temperature. Notably, the deviation from linearity near the LiF-NaF-KF eutectic composition was around 25%.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Theory and Simulation of Ultrafast Multidimensional Nonlinear X-ray Spectroscopy of Molecules (Final Report)

Emerging X-ray free electron laser (XFEL) beam sources offer new types of probes of matter with unprecedented spatial and temporal resolutions. These experimental advances must be met by robust theoretical and computational tools that provide predictive modeling capacity of the underlining electronic and structural dynamics. The latter will be essential for the design of sophisticated multi-pulse experiments and for their interpretation. The proposed research effort will focus on developing cutting- edge simulation tools for nonlinear multidimensional X-ray/optical spectroscopies and aims to address key questions in Priority Research Opportunities 1 (Probing and controlling electron motion within a molecule) and 3 (Capturing rare events and intermediate states in the transformation of matter) as mentioned in the BES Roundtable Report “Opportunities for Basic Research at the Frontiers of XFEL Ultrafast Science”. XFEL multidimensional nonlinear techniques, which combine sequences of X-ray and possibly optical pulses, provide a unique experimental toolbox for probing the dynamics of core and valence electronic excitations, as well as material structure. Predictive modeling of these dynamical processes requires the combination of analytical theory for nonlinear interactions of light and matter, robust quantum-chemical methodologies for the accurate description of electronic structure of various materials, and multiscale ab initio electron and nuclear dynamics techniques operating beyond Born-Oppenheimer approximation. These challenges will be addressed with three research thrusts (i) Develop and implement theoretical apparatus for modeling a broad range of multidimensional spectroscopic techniques enabled by present and upcoming XFEL facilities. This thrust also includes the incorporation of a computational module in the DOE supported open-source NWChem computational chemistry package as well as the development of other open-source codes ready for dissemination across a broad user base; (ii) Propose and design new multi-pulse experiments that make use of the capabilities of the incoming LCLS-II facility; (iii) Perform selected applications to specific molecular systems that can be carried out at LCLS-II and demonstrate how these X-ray sources may be used to study nonadiabatic dynamics through conical interactions, electronic correlations in multi-core excitons, and charge transfer/energy transfer processes. The proposed research will be carried out by a multi-disciplinary four-institution research team which combines academia and national laboratories and spans the broad and necessary expertise in theoretical spectroscopy, nonlinear optics, quantum chemistry, molecular non-adiabatic dynamics and code development. The work will be performed in a highly interactive team environment with junior researchers shared between institutions thus cementing cross- disciplinary interactions. The developed simulation tools will be immediately deployed for XFEL facility users, both experimentalists and theorists, via freely distributed codes and databases. Altogether, this project will facilitate establishing XFEL-based multidimensional spectroscopies as a novel diagnostic tool for monitoring electronic and structural dynamics in molecular materials.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

Multi-scale Interaction Mechanism for Edge-Localized-Mode Suppression in the Tokamak Edge

A central challenge in fusion energy is reconciling the high-confinement mode required for reactor performance with the intense intermittent relaxation events it produces, known as edge-localized modes. These instabilities arise in the steep pressure pedestal at the plasma edge when magnetohydrodynamic thresholds are crossed, inflicting damaging heat loads on reactor components. Here, we show that multiscale interactions between microscopic turbulence and macroscopic magnetohydrodynamic modes provide encouraging prospects for self-organized edge-localized modes regulation. Using direct quantitative measurements of multiscale modes, eddy dynamics, and turbulent flux, we show that small-scale electron drift wave turbulence actively scatters the large-scale peeling-ballooning modes. This scattering decorrelates the pressure and velocity fields of the instability, so arresting its growth. Our modeling and theoretical analysis confirm this suppression mechanism is effective even when conventional linear stability thresholds are exceeded. This work establishes a nonlinear principle for edge-localized modes stability, revealing how ambient micro-turbulence can be leveraged to maintain a macro-stable, high-performance pedestal for future fusion reactors.

experimental nuclear physics↗
DOE OSTI2022

Thermal Neutron Scattering Law for Beryllium Hydride and Critical Mass Calculations

The thermal neutron scattering law (TSL) for crystalline beryllium hydride (BeH 2 ) is developed from first-principles ab initio lattice dynamics calculations and the impact of neutron thermalization in this material on critical mass is estimated. BeH 2 has a body-centered orthorhombic crystal structure with 12 molecules per unit cell and a theoretical density of 0.755 g/cm 3 . The vibrational (phonon) densities of states for H and Be bound in BeH 2 are determined using VASP density functional theory and PHONON lattice dynamics calculations. The TSLs for H bound in BeH 2 , H(BeH 2 ), and Be bound in BeH 2 , Be(BeH 2 ), are then evaluated in the incoherent approximation from the calculated H and Be partial phonon density of states using FLASSH. Finally, critical mass as a function of 235 U loading density for bare and reflected BeH 2 moderated spheres is predicted from MC21 Monte Carlo neutron transport calculations using ENDF/B-VIII.0 cross sections and the H(BeH 2 ) and Be(BeH 2 ) TSL evaluations. Comparisons are made to water (H 2 O), polyethylene (CH 2 ), and beryllium oxide (BeO) as moderators. These critical mass predictions are a refinement upon the prior work by Rao and Srinivasan that neglected thermal neutron scattering effects. The minimum critical mass of a BeH 2 moderated assembly is estimated to be 0.207 kg 235 U for a 0.20 m thick BeO reflected sphere and 0.178 kg 235 U for a 0.40 m thick BeO reflected sphere.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗