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All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Plasma Wall Interaction with 3-D Plasma Boundaries

The interaction of the edge plasma and the material surfaces is one of the most critical challenges on the path to harness fusion power as new, fundamental energy source. This challenge typically combines the thrust to reach high density, low temperature (detached) plasmas in front of the divertor target plates as well as understanding the plasma material interaction (PMI) in particular in this regime. The combination of both research thrusts represents an extraordinarily challenging subject encompassing spatial scales spanning nanometers to meters in all states of matter and across a broad energy range. Modeling capabilities, which help to interpret data from nowadays experiments and enable extrapolation to future devices are urgently required. This is in particular true for toroidal magnetic confinement devices with three-dimensional (3D) plasma boundaries. Such plasma boundary geometries occur in tokamaks, when small amplitude magnetic perturbations are used to stabilize the unruly edge plasma or in stellarators, that are inherently 3D plasma confinement devices. In this project, the impact of 3D plasma boundaries on the plasma material interaction (PMI) was assessed. This work focused on plasma boundary conditions, in which high-density conditions at the material surfaces yield mitigation of the otherwise immense heat and particle loads that these materials would see. These so-called high recycling and eventually detached plasma regimes are of great interest for future reactor operation. In the project, key features that are unique to 3D boundaries were explored in comparison to canonically assumed axisymmetric plasma edge situations in tokamaks. In particular, the relevance of the 3D boundary situation in the extrapolation to the plasma boundary solution at ITER, the next step fusion energy experiment under construction as a multi-national, world-wide large-science experiment in southern France, has been explored. The EMC3-EIRENE plasma edge fluid and kinetic neutral transport code has been advanced to cope with the challenging and unprecedented conditions in the ITER boundary plasma including 3D fields that are planned to be used to suppress harmful edge instabilities, the so-called edge localized modes. This is a vital integration challenge for ITER and the results from this grant have provide a leading capability for this assessment. It was shown that the detachment process in a 3D edge solution for ITER follows the recycling regimes that are known from axisymmetric solutions, but that multiple plasma exhaust channels connected to the material surfaces are established which feature individual recycling characteristics. Because these channels touch the material surfaces in the divertor in a 3D geometry, the compatibility with the plasma material interaction (PMI), including erosion and impurity generation has been found to be an important part of the integration challenge. To address this, the fully 3D plasma material interaction code ERO2 has been adapted to these ITER specific geometries and a homogeneous mixing model was implemented, that allows to consider the mixing of Be and Was used at ITER in the PMI modeling. This model enhancement has been used to study non-local migration of Be in the JET ITER like wall configuration and it has been shown that with this model such complex migration processes in ITER relevant plasma shapes and with ITER relevant plasma boundary conditions can be addressed. The combined modeling approach using EMC3-EIRENE as a plasma boundary transport code and the ERO2 specialized PMI model will be an asset for the continued preparations of ITER operation as well as for Fusion Pilot Plant efforts that have emerged in the U.S. during the evolution of this grant. The predictive capability of this numerical tool has been validated at the DIII-D US national fusion facility. Here, dedicated plasma edge diagnostics were implemented to measure the impurity household around a 3D edge plasma during ELM suppression by 3D fields. Dedicated experiments with local material probes using these diagnostics and the state-of-the-art suite of boundary measurements at DIII-D have shown that the 3D perturbation of the plasma edge that is excreted by such 3D control fields yield a perturbation of the plasma boundary flux structure and hence also of the resulting PMI. The 3D boundary plasma is composed out of helical magnetic flux channels that intersect the divertor targets at an angle relative to the main guiding field, i.e., the toroidal magnetic field component of the tokamak. A similar effect has been measured as well on limiter surfaces during the startup campaign at the new stellarator experiment Wendelstein 7-X. These experiments ad initial analysis with the ERO plasma material interaction model, suggested that the place of erosion for a given particle from the surface and its re-deposition can be different in such 3D field geometries yielding potentially a significant level of net-erosion. This is not the case for axisymmetric solutions, where it was shown in the past that the eroded particles are effectively re-deposited into gaps produced by erosion at the same position and hence the net-erosion levels are small. For ITER, the quest to suppress the ELMs and at the same time maintain the integrity of the divertor is an issue, which these fundamental findings will help to resolve. The coupling of this work to the extrapolation in the ITER program has been addressed by both the PI and the lead numerical scientist being ITER Science Fellows in the duration of the contract and forward. A second focus in the exploration of 3D boundary effects on tokamaks and stellarators has been set on the measurement of helium exhaust features with such 3D fields. This is important because He represents the ash of the fusion process and needs to be exhausted. It was shown that 3D field application compatible with suppression of ELMs yields an increase of the helium exhaust performance. The ratio of the effective helium confinement time over the energy confinement time was reduced by almost 50% which demonstrated that the impact of helium accumulation in the plasma core with respect to the confinement of energy to sustain the fusion reaction is significantly improved with such 3D control fields. It was shown that this is the case for tokamaks as well as stellarators. At the Large helical Device in Japan, a similar enhancement of the helium exhaust features when small amplitude additional 3D fields were applied was measured. This is an important additional function of 3D field application and its impact on ITER is presently being studied in combination with investigations of helium exhaust in 3D field geometries of stellarator devices.

3D plasma edge transport↗
DOE OSTI2025

BlueCRAB Domain Overlapping Coupling: Theory & Verification

Coupling low- and high-fidelity codes is a useful way to model complex engineering systems. Thanks to the high-fidelity code, complex phenomena can be resolved in areas of the system where this is required, yet the efficiency of the lower-fidelity code is still retained in modeling the rest of the system. This document details the theory and implementation of coupling two different thermal-hydraulic codes: the system thermal-hydraulics (STH) code System Analysis Module (SAM) and the coarse-mesh computational fluid dynamics (CFD) code Pronghorn. Both applications are included in the Comprehensive Reactor Analysis Bundle (BlueCRAB) code suite and are based on the Multiphysics Object-Oriented Simulation Environment (MOOSE) framework. The domain overlapping (DO) coupling approach was adopted, as it offers proven advantages over more conventional domain decomposition methods. In the DO coupling, SAM provides Pronghorn with boundary conditions that depend on the system-level simulation of the entire plant. In return, the overlapping coupled SAM components–termed “surrogate components”–receive friction factors and source terms computed online based on the Pronghorn simulation. The framework is designed to be generic and enable coupling regardless of geometry and the number of inlet/outlet boundaries in the DO coupled domain. The developed method leads to consistent pressure drops, enthalpies, and scalar concentrations when comparing the coupled SAM and Pronghorn simulations. This document presents the DO coupling approach, along with two verification and two demonstration cases. The proposed problems explore different physical aspects relevant to nuclear reactor analysis, including buoyancy-driven flows, complex flow patterns, and multiple inlets and outlets. Periodically, new versions of this “BlueCRAB Domain Overlapping Coupling: Theory & Verification” report will be issued to reflect future developments and verification tests.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2023

Bimolecular Reductive Elimination of Ethane from Pyridine(diimine) Iron Methyl Complexes: Mechanism, Electronic Structure, and Entry into [2+2] Cycloaddition Catalysis

The application of bimolecular reductive elimination to the activation of iron catalysts for alkene–diene cycloaddition is described. Key to this approach was the synthesis, characterization, electronic structure determination, and ultimately solution stability of a family of pyridine(diimine) iron methyl complexes with diverse steric properties and electronic ground states. Both the aryl-substituted, ( Me PDI)FeCH 3 and ( Et PDI)FeCH 3 ( R PDI = 2,6-(2,6-R 2 -C 6 H 3 N=CMe) 2 C 5 H 3 N), and the alkyl-substituted examples, ( Cy APDI)FeCH 3 ( Cy APDI = 2,6-(C 6 H 11 N=CMe) 2 C 5 H 3 N), have molecular structures significantly distorted from planarity and S = 3/2 ground states. The related N-arylated derivative bearing 2,6-di-isopropyl aryl substituents, ( iPr PDI)FeCH 3 , has an idealized planar geometry and exhibits spin crossover behavior from S = 1/2 to S = 3/2 states. At 23 °C under an N 2 atmosphere, both ( Me PDI)FeCH 3 and ( Et PDI)FeCH 3 underwent reductive elimination of ethane to form the iron dinitrogen precatalysts, [( Me PDI)Fe(N 2 )] 2 (μ-N 2 ) and [( Et PDI)Fe(N 2 )] 2 (μ-N 2 ), respectively, while ( iPr PDI)FeCH 3 proved inert to C–C bond formation. By contrast, addition of butadiene to all three iron methyl complexes induced ethane formation and generated the corresponding iron butadiene complexes, ( R PDI)Fe(η 4 -C 4 H 6 ) (R = Me, Et, i Pr), known precatalysts for the [2+2] cycloaddition of olefins and dienes. Kinetic, crossover experiments, and structural studies were combined with magnetic measurements and Mössbauer spectroscopy to elucidate the electronic and steric features of the iron complexes that enable this unusual reductive elimination and precatalyst activation pathway. Furthermore, transmetalation of methyl groups between iron centers was fast at ambient temperature and independent of steric environment or spin state, while the intermediate dimer underwent the sterically controlled rate-determining reaction with either N 2 or butadiene to access a catalytically active iron compound.

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

Boundary correlators and the Schwarzian mode

The effective low temperature dynamics of near-extremal black holes is governed by the quantum fluctuations of the Schwarzian mode of JT gravity. Utilizing as a proxy a planar charged black hole in asymptotically Anti-de-Sitter spacetime, we investigate the effects of these fluctuations on a probe scalar field. The corresponding holographic real-time boundary correlators are computed following a holographic renormalization procedure, using the dubbed gravitational Schwinger-Keldysh geometry (grSK) and known exact results of boundary correlators from the near-horizon region. This analysis gives rise to a retarded Green’s function that decays as a power law for late Lorentzian times. Its analytic structure indicates the presence of a branch cut in the complex frequency domain at finite temperature. These features are a non-perturbative hallmark that prevails as long as the planar transverse space is kept compact.

2D Gravity↗
DOE OSTI2023

Probing three-dimensional mesoscopic interfacial structures in a single view using multibeam X-ray coherent surface scattering and holography imaging

Abstract Visualizing surface-supported and buried planar mesoscale structures, such as nanoelectronics, ultrathin-film quantum dots, photovoltaics, and heterogeneous catalysts, often requires high-resolution X-ray imaging and scattering. Here, we discovered that multibeam scattering in grazing-incident reflection geometry is sensitive to three-dimensional (3D) structures in a single view, which is difficult in conventional scattering or imaging approaches. We developed a 3D finite-element-based multibeam-scattering analysis to decode the heterogeneous electric-field distribution and to faithfully reproduce the complex scattering and surface features. This approach further leads to the demonstration of hard-X-ray Lloyd’s mirror interference of scattering waves, resembling dark-field, high-contrast surface holography under the grazing-angle scattering conditions. A first-principles calculation of the single-view holographic images resolves the surface patterns’ 3D morphology with nanometer resolutions, which is critical for ultrafine nanocircuit metrology. The holographic method and simulations pave the way for single-shot structural characterization for visualizing irreversible and morphology-transforming physical and chemical processes in situ or operando .

47 OTHER INSTRUMENTATION↗
DOE OSTI2020

Structure and dynamics of hydrodynamically interacting finite-size Brownian particles in a spherical cavity: Spheres and cylinders

The structure and dynamics of confined suspensions of particles of arbitrary shape are of interest in multiple disciplines from biology to engineering. Theoretical studies are often limited by the complexity of long-range particle-particle and particle-wall forces, including many-body fluctuating hydrodynamic interactions. Here, we report a computational study on the diffusion of spherical and cylindrical particles confined in a spherical cavity. We rely on an immersed-boundary general geometry Ewald-like method to capture lubrication and long-range hydrodynamics and include appropriate non-slip conditions at the confining walls. A Chebyshev polynomial approximation is used to satisfy the fluctuation-dissipation theorem for the Brownian suspension. We explore how lubrication, long-range hydrodynamics, particle volume fraction, and shape affect the equilibrium structure and the diffusion of the particles. It is found that once the particle volume fraction is greater than 10%, the particles start to form layered aggregates that greatly influence particle dynamics. Hydrodynamic interactions strongly influence the particle diffusion by inducing spatially dependent short-time diffusion coefficients, stronger wall effects on the particle diffusion toward the walls, and a sub-diffusive regime-caused by crowding-in the long-time particle mobility. The level of asymmetry of the cylindrical particles considered here is enough to induce an orientational order in the layered structure, decreasing the diffusion rate and facilitating a transition to the crowded mobility regime at low particle concentrations. Our results offer fundamental insights into the diffusion and distribution of globular and fibrillar proteins inside cells.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Dimits shift, avalanche-like bursts, and solitary propagating structures in the two-field flux-balanced Hasegawa–Wakatani model for plasma edge turbulence

We show that the recently introduced two-field flux-balanced Hasegawa–Wakatani (BHW) model captures the key features of drift-wave turbulent transport mediated by zonal flows observed in more complete and accurate gyrokinetic simulations, such as the existence of a nonlinear upshift of the threshold for drift wave turbulence driven transport, often called the Dimits shift, as well as non-local transport with avalanche bursts and solitary propagating structures. Because of the approximations made in the BHW model, these observations are made for the particle flux instead of the heat flux more commonly studied in ion temperature gradient (ITG) driven turbulence in fluid or gyrokinetic codes. Many of these features are not seen in other Hasegawa–Wakatani models, which confirm the critical role of the electron dynamics parallel to the magnetic field lines. To address questions regarding the role of boundary conditions on the drift-wave zonal flow dynamics, we apply our model to both a channel domain geometry and the more typical doubly periodic geometry. We only observe strong soliton-like solutions in the particle flux for the channel geometry, in the vicinity of the boundaries, where strong velocity shear and density gradients are generated, which are absent in the doubly periodic simulations. Changing the aspect ratio of the simulation domain also has a significant effect. In domains which are elongated in the radial direction, more complex multi-scale dynamics takes place, with multiple zonal jets interacting with each other, and large scale avalanches.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Evaluation of High-Temperature Martensitic Steels for Heavy-Duty Diesel Piston Applications

Five different commercially available high-temperature martensitic steels were evaluated for use in a heavy-duty diesel engine piston application and compared to existing piston alloys 4140 and microalloyed steel 38MnSiVS5 (MAS). Finite element analyses (FEA) were performed to predict the temperature and stress distributions for severe engine operating conditions of interest, and thus aid in the selection of the candidate steels. Complementary material testing was conducted to evaluate the properties relevant to the material performance in a piston. The elevated temperature strength, strength evolution during thermal aging, and thermal property data were used as inputs into the FEA piston models. Additionally, the long-term oxidation performance was assessed relative to the predicted maximum operating temperature for each material using coupon samples in a controlled-atmosphere cyclic-oxidation test rig. A current commercial steel piston alloy, quenched and tempered martensitic steel 4140, was tested in a single-cylinder research engine for a baseline oxidation and mechanical performance assessment using an abbreviated (50h) durability test plan. The predicted suitability of a candidate piston material in an engine is primarily based on its elevated temperature strength, oxidation resistance, and the complex influence of thermal conductivity, the latter of which is substantially lower for the candidate materials considered in this research relative to the traditional alloys. Although the lower thermal conductivity causes the candidate alloys to operate in higher temperature ranges under identical engine operating conditions and piston geometries, increasing the likelihood of partially or completely negating their strength and oxidation resistance advantages relative to 4140 and MAS steels, this evaluation indicates that several of the candidate piston alloys are predicted to enable improved oxidation resistance under more severe engine operating conditions relative to the current piston materials. However, further evaluation is required to determine if the elevated temperature fatigue strength and durability of these alloys are suitable for more severe engine conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Irradiation and corrosion testing of laser powder bed fusion-manufactured materials in the AMMT program

The Advanced Materials and Manufacturing Technologies (AMMT) program operating under the Department of Energy Office of Nuclear Energy is accelerating the qualification and deployment of additively manufactured materials in advanced reactor environments. Laser powder bed fusion (LPBF) has emerged as a promising additive manufacturing technique to fabricate complex components with the potential of tailored material properties. In the nuclear industry, metal additive manufacturing can offer numerous advantages, such as reduced lead times, streamlined quality assurance, and cost-effective low-volume production of new and replacement components with conventional or novel materials and geometries. The rapid and effective qualification of the effect of processing variability on the performance and degradation of additively manufactured materials is essential for the deployment of these components into advanced reactor environments. As part of this effort, AMMT is performing irradiation and corrosion testing of several materials built by LPBF, including 316L and 316H stainless steels. Our efforts encompass neutron irradiation testing, ion irradiation testing, and advanced modeling to provide a robust technical basis for understanding the effect of process variability on materials degradation and developing a sound methodology for accelerated ion irradiation testing. We develop focused irradiation test plans that align well with risk-informed and technologically inclusive approaches to licensing. We will also discuss our plans and specific concerns for corrosion testing additively manufactured material, with a primary focus on molten salt and liquid sodium environments.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2024

Environmental Degradation in Advanced Reactor Environments

The Advanced Materials and Manufacturing Technologies (AMMT) program operating under the Department of Energy Office of Nuclear Energy is accelerating the qualification and deployment of additively manufactured materials in advanced reactor environments. Laser powder bed fusion (LPBF) has emerged as a promising additive manufacturing technique to fabricate complex components with the potential of tailored material properties. In the nuclear industry, metal additive manufacturing can offer numerous advantages, such as reduced lead times, streamlined quality assurance, and cost-effective low-volume production of new and replacement components with conventional or novel materials and geometries. The rapid and effective qualification of the effect of processing variability on the performance and degradation of additively manufactured materials is essential for the deployment of these components into advanced reactor environments. This talk presents an overview of the Environmental Effects area activities within AMMT. AMMT is performing irradiation and corrosion testing of several materials built by LPBF, including 316L and 316H stainless steels. Our irradiation efforts encompass neutron irradiation testing and ion irradiation testing to provide a robust technical basis for understanding the effect of process variability on materials degradation. We develop focused irradiation test plans that align well with risk-informed and technologically inclusive approaches to licensing. We will also discuss our plans and specific concerns for corrosion testing additively manufactured material, with a primary focus on molten salt and liquid sodium environments.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

Accumulation mechanisms for contaminants on weak-base hybrid ion exchange resins

Mechanism of hexavalent chromium removal (Cr(VI) as CrO 4 2- ) by the weak-base ion exchange (IX) resin ResinTech® SIR-700-HP (SIR-700) from simulated groundwater is assessed in the presence of radioactive contaminants iodine-129 (as IO 3 - ), uranium (U as uranyl UO 2 2+ ), and technetium-99 (as TcO 4 - ), and common environmental anions sulfate (SO 4 2- ) and chloride (Cl-). Batch tests using the acid sulfate form of SIR-700 demonstrated Cr(VI) and U(VI) removal exceeded 97%, except in the presence of high SO 4 2- concentrations (536 mg/L) where Cr(VI) and U(VI) removal decreased to ≥ 80%. However, Cr(VI) removal notably improved with co-mingled U(VI) that complexes with SO 4 2- at the protonated amine sites. These U–SO 4 2- complexes are integral to U(VI) removal, as confirmed by the decrease in U(VI) removal (<40%) when the acid chloride form of SIR-700 was used instead. Solid phase characterization revealed that CrO 4 2- is removed by IX with SO 4 2- complexes and/or reduced to amorphous Cr(III)(OH) 3 at secondary alcohol sites. Tc(VII)O 4 - and I(V)O 3 - also undergo chemical reduction, following a similar removal mechanism. Oxyanion removal preference is determined by the anion reduction potential (CrO 4 2 - >TcO 4 - >IO 3 - ), geometry, and charge density. For these reasons, 39% and 69% of TcO 4 - and 17% and 39% of IO 3 - are removed in the presence and absence of Cr(VI), respectively.

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

Probabilistic Context Neighborhood model for lattices

Here we present the Probabilistic Context Neighborhood model designed for two-dimensional lattices as a variation of a Markov random field assuming discrete values. In this model, the neighborhood structure has a fixed geometry but a variable order, depending on the neighbors’ values. Our model extends the Probabilistic Context Tree model, originally applicable to one-dimensional space. It retains advantageous properties, such as representing the dependence neighborhood structure as a graph in a tree format, facilitating an understanding of model complexity. Furthermore, we adapt the algorithm used to estimate the Probabilistic Context Tree to estimate the parameters of the proposed model. We illustrate the accuracy of our estimation methodology through simulation studies. Additionally, we apply the Probabilistic Context Neighborhood model to spatial real-world data, showcasing its practical utility.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Flux-pumped impedance-engineered broadband Josephson parametric amplifier

Broadband quantum-limited amplifiers play a critical role in the single-shot readout of superconducting qubits, but a popular implementation, the traveling wave parametric amplifier, involves a complex design and fabrication process. Here, we present a simple design for a Josephson parametric amplifier, using a lumped element resonator comprising a superconducting quantum interference device whose useful bandwidth is enhanced with an on-chip impedance-matching circuit. Additionally, we demonstrate a flux-coupling geometry that maximizes the coupling to the Josepson loop and minimizes spurious excitation of the amplifier resonant circuit. The amplifier, which operates in a flux-pumped mode, is demonstrated with a power gain of more than 20dB over a bandwidth of about 300MHz, where approximate noise measurements indicate quantum-limited pehrformance. A procedure is given for optimizing the bandwidth for this kind of amplifier, using a linearized circuit simulation while minimizing non-linearities.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Multipole-based Cable Braid Magnetic Penetration Model for Conducting Wires

In this report, we investigate the effects of conductor losses in a multipole-based cable braid magnetic penetration model. Our multipole model uses a mesh of the actual cable geometry, which enables us to model more complicated structures. After summarizing the first principles model formulation, we consider a one-dimensional array of wires, for which an analytical solution is known in the lossless case. We extend this solution to the lossy case by using a complex-valued radius. We also model this structure analytically using a conformal-mapping solution. We then compare both the self-impedance and the transfer impedance results from our first principles cable braid electromagnetic penetration model to those obtained using the analytical solutions. An analysis for various frequencies (and skin depths) usually encountered in cable modeling is reported. These results are found in good agreement up to a radius to half spacing ratio of about 0.7, demonstrating a robustness needed for many commercial and non-commercial cables.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Atomic-Scale Insights into the Lateral and Vertical Epitaxial Growth in Two-Dimensional Pd 2 Se 3 –MoS 2 Heterostructures

Two-dimensional (2D) materials form heterostructures in both the lateral and vertical directions when two different materials are interfaced, but with totally different bonding mechanisms of covalent in-plane to van der Waal’s layered interactions. Understanding how the competition between lateral and vertical forces influences the epitaxial growth is important for future materials development of complex mixed layered heterostructures. In this study, we use atomic-resolution annular dark-field scanning transmission electron microscopy to study the detailed atomic arrangements at mixed 2D heterostructure interfaces composed of two semiconductors with distinctly different crystal symmetry and elemental composition, Pd 2 Se 3 :MoS 2 , in order to understand the role of different chemical bonds on the resultant epitaxy. Pd 2 Se 3 is grown off the step edge in bilayer MoS 2 , and the vertical and lateral epitaxial relationships of the Pd 2 Se 3 –MoS 2 heterostructures are investigated. We find that the similarity of geometry at the interface with one metal (Pd or Mo) atoms bonded with two chalcogens (S or Se) are the crucial factors to make the atomically stitched lateral junction of 2D heterostructures. In addition, the vertical van der Waal interactions that are normally dominant in layered materials can be overcome by in-plane forces if the interfacial atomic stitching is high in quality and low in defect density. This knowledge should help guide the approaches for improving the epitaxy in mixed 2D heterostructures and seamless stitching of in-plane 2D heterostructures with various complex monolayer structures.

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

Insights into Molecular Magnetism in Metal–Metal Bonded Systems as Revealed by a Spectroscopic and Computational Analysis of Diiron Complexes

A pair of bimetallic compounds featuring Fe–Fe bonds, [Fe( i PrNPPh 2 ) 3 FeR] (R = PMe 3 , ≡N t Bu), have been investigated using High-Frequency Electron Paramagnetic Resonance (HFEPR) as well as field- and temperature-dependent 57 Fe nuclear γ resonance (Mössbauer) spectroscopy. To gain insight into the local site electronic structure, we have concurrently studied a compound containing a single Fe(II) in a geometry analogous to that of one of the dimer sites. Our spectroscopic studies have allowed for the assessment of the electronic structure via the determination of the zero-field splitting and 57 Fe hyperfine parameters for the entire series. We also report on our efforts to correlate structure with physical properties in metal–metal bonded systems using ligand field theory guided by quantum chemical calculations. Through the insight gained in this study, we discuss strategies for the design of single-molecule magnets based on polymetallic compounds linked via direct metal–metal bonds.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Effect of mono- and multi-valent ionic environments on the in-lattice nanoparticle-grafted single-stranded DNA

The polyelectrolyte (PE) chains respond in a complex manner to the multivalent salt environments, and this behavior depends on pH, temperature, and the presence of specific counter ions. Although much work was done to understand the behaviour of free PE chains, it is important to reveal their behaviour on nanoparticle's surface, where surface constraints, particle geometry, and multi-chain environment can affect their behaviour and contribute to particles assembly states. Our work investigates, using in-situ small-angle x-ray scattering (SAXS), the morphology of PEs (single-stranded DNA) chains grafted onto a surface of spherical gold nanoparticles assembled in a lattice in the presence of monovalent, divalent and trivalent salts. For divalent salts, the DNA brush length was found to decrease at a faster rate with salt concentration than in the monovalent salt environment, while trivalent salt lead to a chain collapse. Using a power law analysis and modified Daoud-Cotton model, we have obtained insight into the mechanism of nanoparticle-grafted chain's response to ionic environments. Our analysis suggests that the decrease in a brush length is due to the conventional electrostatic screening for monovalent systems, whereas for divalent systems both, electrostatic screening and divalent ion bridging must be considered.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2020

Analytic Modeling of a Deep Shielding Problem

Previous generations of scientists would make tremendous efforts to simplify non-tractable problems and generate simpler models that preserved the fundamental physics. This process involved applying assumptions and simplifications to reduce the complexity of the problem until it reached a solvable form. Each assumption and simplification was chosen and applied with the intent to preserve the essential physics of the problem, since, if the core physics of the problem were eliminated, the simplified model served no purpose. Moreover, if done correctly, solutions to the reduced model would serve as useful approximations to the original problem. In a sense, solving the simple models laid the ground-work for and provided insight into the more complex problem. Today, however, the affordability of high performance computing has essentially replaced the process for analyzing complex problems. Rather than \building up" a problem by understanding smaller, simpler models, a user generally relies on powerful computational tools to directly arrive at solutions to complex problems. As computational resources grow, users continue trying to simulate new, more complex, or more detailed problems, resulting in continual stress on both the code and computational resources. When these resources are limited, the user will have to make concessions by simplifying the problem while trying to preserve important details. In the context of MCNP, simplifications typically come as reductions in geometry, or by using variance reduction techniques. Both approaches can influence the physics of the problem, leading to potentially inaccurate or non-physical results. Errors can also be introduced as a result of faulty input into a computational tool: something as simple as transposing numbers in a tally input can result in incorrect answers.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗