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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Expanded Use of ISOCS Characterization Techniques for WIPP Certification at the Idaho Clean-up Project - 19623

The Advanced Mixed Waste Treatment Project (AMWTP) has been retrieving, treating, characterizing, and shipping legacy Transuranic (TRU) waste for disposal since 2003 as part of the overall Idaho Cleanup Project (ICP) in support of the US Department of Energy. As the ICP has progressed, over 700 containers have been identified that cannot be successfully assayed using the current suite of non-destructive assay (NDA) instruments. To meet this challenge, Fluor Idaho, LLC, and Mirion Technologies (formerly Canberra Industries) have teamed to deploy the In-Situ Object Counting System (ISOCS) to supplement the current NDA capabilities. ISOCS has long been used in various radioactive waste management applications, but never has the ISOCS ability to perform intrinsic efficiency modeling of discrete waste containers been employed to characterize and certify TRU waste for disposal at the Waste Isolation Pilot Plant (WIPP), near Carlsbad, New Mexico. Since the primary disposal facility for this waste is the WIPP, the characterization processes for determining the quantity of radioactive material entrained in the waste are subject to WIPP Waste Acceptance Criteria (WAC) quality requirements and associated performance criteria. Until now, the Carlsbad Field Office (CBFO) WIPP-certified NDA equipment has utilized pre-defined efficiency calibrations for fixed geometries. However, due to the radioactive material content, activity levels, waste stream matrix, and/or the geometries of various size drums, boxes and other-odd-shaped containers or container integrity issues, it may not be suitable to characterize these containers with any of the existing WIPP-certified NDA equipment located at the AMWTP. Therefore, advanced technologies are needed to complete characterization of these problematic waste containers. The July 5, 2016 release of the WIPP WAC, DOE/WIPP-02-3122, Revision 8.0, Appendix A, 'Radioassay Requirements for Transuranic Waste,' was expanded to include several newer concepts such as American Society for Testing and Materials (ASTM) approved methods for efficiency-based calibrations and the use of mathematical computer modeling techniques for calibration. This change prompted AMWTP to pursue obtaining WIPP certification authority for expanded ISOCS techniques to deal with the remaining challenging waste containers and the development and implementation of Mirion's Figures of Merit (FOM) evaluations. These vital FOM evaluations enhance the ISOCS's modeling capabilities by optimizing the dynamic efficiency calibration for each object and reducing the assay's Total Measurement Uncertainty (TMU) budget. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2017

Adaptive local basis set for Kohn–Sham density functional theory in a discontinuous Galerkin framework II: Force, vibration, and molecular dynamics calculations

Recently, we have proposed the adaptive local basis set for electronic structure calculations based on Kohn–Sham density functional theory in a pseudopotential framework. The adaptive local basis set is efficient and systematically improvable for total energy calculations. In this paper, we present the calculation of atomic forces, which can be used for a range of applications such as geometry optimization and molecular dynamics simulation. We demonstrate that, under mild assumptions, the computation of atomic forces can scale nearly linearly with the number of atoms in the system using the adaptive local basis set. We quantify the accuracy of the Hellmann–Feynman forces for a range of physical systems, benchmarked against converged planewave calculations, and find that the adaptive local basis set is efficient for both force and energy calculations, requiring at most a few tens of basis functions per atom to attain accuracies required in practice. Since the adaptive local basis set has implicit dependence on atomic positions, Pulay forces are in general nonzero. However, we find that the Pulay force is numerically small and systematically decreasing with increasing basis completeness, so that the Hellmann–Feynman force is sufficient for basis sizes of a few tens of basis functions per atom. We verify the accuracy of the computed forces in static calculations of quasi-1D and 3D disordered Si systems, vibration calculation of a quasi-1D Si system, and molecular dynamics calculations of H{sub 2} and liquid Al–Si alloy systems, where we show systematic convergence to benchmark planewave results and results from the literature.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Mechanics of vitrimer particle compression and fusion under heat press

The compression and fusion of vitrimer particles is a fundamental problem underlying the recycling of vitrimers. Incomplete particle compression can lead to voids in the fused vitrimer, thereby impacting its mechanical property. In this work, we present a two-dimensional finite element model to capture the interplay of multiple complex mechanisms including random particle packing, large deformation, inter-particle contact, thermally activated bulk stress relaxation, and interface healing. Specifically, we focus on understanding two key components of this problem: i) evolution of porosity during compression and fusion of randomly packed vitrimer particles, and ii) effective tensile modulus and strength of fused vitrimer. Using the finite element model, we first show that using smaller particles can reduce the porosity in the fused vitrimer, which only slightly increases the effective modulus, but the increase in tensile strength is more pronounced. In addition, under the same processing conditions, particles with mixed sizes can achieve better densification and higher tensile strength after fusion than uniformly sized particles with the same average radius. Regarding the effects of processing conditions, we discuss how the porosity and effective modulus of the fused vitrimer depend on the processing time, temperature and pressure, and find a general trend consistent with experimental observations, i.e. longer processing time, higher temperature or higher pressure can lead to lower porosity and higher modulus of the fused vitrimer. Finally, the theoretical insights towards the compression and fusion process as well as the simulation framework can be useful in optimizing the powder-based heat press process of vitrimer and its composites.

42 ENGINEERING↗
DOE OSTI2018

Development of microstructure and texture during single and multiple pass friction stir processing of a strain hardenable aluminium alloy

Highlights: • Development of microstructure and texture during single and multiple pass FSP of a strain hardenable aluminium alloy • Strain induced boundary migration (SIBM) is the dominant nucleation mechanism for recrystallization • Weak crystallographic texture development influenced by SIBM with the relative dominance of shear texture components • Stable microstructure and texture development after multiple pass FSP • FSP is a promising method for the secondary processing of strain hardenable aluminium alloys - Abstract: In the present study, microstructure and texture development during single and multiple pass friction stir processing (FSP) of a strain hardenable wrought AlMg alloy (AA5086) was investigated. Subtle differences were observed while comparing with heat treatable alloys in the nucleation mechanism of the recrystallized microstructure observed in the nugget zone. Strain induced boundary migration was the dominant mechanism of microstructure evolution in the alloy, which influenced the crystallographic texture development by weakening it. Micro-texture measurements reveal variations in the crystallographic texture along the thickness of the sample. Recrystallization texture components were observed in the nugget zone indicative of a pronounced static recrystallization in the alloy as compared to the heat treatable alloys. Bulk texture measurements within the nugget zone of the optimally processed sample reveal a relatively dominant C component of shear texture. Average grain size in the nugget zone remained the same and the bulk crystallographic texture components were retained during multiple-pass FSP. The lower strain energies involved and the enhanced recovery processes due to the high temperature materials processing of the alloy during FSP resulted in a stable microstructure and texture. In summary, FSP could be promoted as a competent and suitable secondary processing technique for the bulk production of ultra-fine-grained materials in strain hardenable aluminium alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Highly Efficient Single-Pot Scarless Golden Gate Assembly

We report that Golden Gate assembly is one of the most widely used DNA assembly methods due to its robustness and modularity. However, despite its popularity, the need for BsaI-free parts, the introduction of scars between junctions, as well as the lack of a comprehensive study on the linkers hinders its more widespread use. Here, we first developed a novel sequencing scheme to test the efficiency and specificity of 96 linkers of 4-bp length and experimentally verified these linkers and their effects on Golden Gate assembly efficiency and specificity. We then used this sequencing data to generate 200 distinct linker sets that can be used by the community to perform efficient Golden Gate assemblies of different sizes and complexity. We also present a single-pot scarless Golden Gate assembly and BsaI removal scheme and its accompanying assembly design software to perform point mutations and Golden Gate assembly. Finally, this assembly scheme enables scarless assembly without compromising efficiency by choosing optimized linkers near assembly junctions.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2018

Uniform redundancy allocation maximizes the robustness of flow networks against cascading failures

We study the robustness of flow networks against cascading failures under a partial load redistribution model. In particular, we consider a flow network of N lines with initial loads L 1 ,...,L N and free spaces (i.e., redundant space) S 1 ,...,S N that are independent and identically distributed with joint distribution P LS (x,y) = P[L ≤ x, S ≤ y]. The capacity C i is the maximum load allowed on line i and is given by C i = L i + S i . Furthermore, when a line fails due to overloading, it is removed from the system and (1 – ε) fraction of the load it was carrying is redistributed equally among all remaining lines in the system. The rest (i.e., ε fraction) of the load is assumed to be lost or absorbed, e.g., due to advanced circuitry disconnecting overloaded power lines or an interconnected network or material absorbing a fraction of the flow from overloaded lines. We analyze the robustness of this flow network against random attacks that remove a p fraction of the lines. Our contributions include (i) deriving the final fraction of alive lines n ∞ (p,ε) for all p,εϵ(0,1) and confirming the results via extensive simulations; (ii) showing that partial redistribution might lead to (depending on the parameter 0 < ε ≤ 1) the order of transition at the critical attack size p* changing from first to second-order; and (iii) proving analytically that flow networks achieve maximum robustness [quantified by the area ∫$^{1}_{0}$ n ∞ (p,ε)dp] when all lines have the same free space regardless of their initial load. The optimality of equal free-space allocation is also confirmed on real-world data from the UK National Power Grid.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

On the Convergence of Overlapping Schwarz Decomposition for Nonlinear Optimal Control

Here, we study the convergence properties of an overlapping Schwarz decomposition algorithm for solving nonlinear optimal control problems (OCPs). The algorithm decomposes the time domain into a set of overlapping subdomains, and solves all subproblems defined over subdomains in parallel. The convergence is attained by updating primal-dual information at the boundaries of overlapping subdomains. We show that the algorithm exhibits local linear convergence, and that the convergence rate improves exponentially with the overlap size. We also establish global convergence results for a general quadratic programming, which enables the application of the Schwarz scheme inside second-order optimization algorithms (e.g., sequential quadratic programming). The theoretical foundation of our convergence analysis is a sensitivity result of nonlinear OCPs, which we call "exponential decay of sensitivity" (EDS). Intuitively, EDS states that the impact of perturbations at domain boundaries (i.e., initial and terminal time) on the solution decays exponentially as one moves into the domain. Here, we expand a previous analysis available in the literature by showing that EDS holds for both primal and dual solutions of nonlinear OCPs, under uniform second-order sufficient condition, controllability condition, and boundedness condition. We conduct experiments with a quadrotor motion planning problem and a partial differential equations (PDE) control problem to validate our theory, and show that the approach is significantly more efficient than alternating direction method of multipliers and as efficient as the centralized interior-point solver.

42 ENGINEERING↗
DOE OSTI2025

Thermal Response of a Lithium Vapor Divertor to Cyclical Operation

The lithium vapor divertor concept is being developed as a method to achieve detached divertor conditions in a tokamak while minimizing impurity radiation losses from the core plasma. SOLPS-ITER modeling has previously been used to identify some of the geometric constraints and required lithium evaporation rate of a lithium vapor divertor in a medium-sized tokamak during steady-state operation. Here an updated conceptual design based on these operating requirements is introduced and the thermal response of the system is modeled during cyclical operation, consistent with operation in a short-pulse tokamak. Controllability of the temperature of the lithium capillary porous system (CPS) is achieved by adopting a design where there is no line-of-sight for radiation from the plasma to reach the heated CPS surface. Operational strategies to minimize the amount of lithium evaporated between plasma discharges while achieving steady evaporation rates during plasma discharges are discussed and modeled here. The optimal feedforward control strategy demonstrated in this work is to ramp up the temperature of the evaporator as quickly as possible immediately before a plasma discharge and then reduce the heating to match the desired steady-state net evaporation rate just before the plasma discharge begins, allowing the thermal inertia of the system to stabilize the evaporation rate during the first second of the plasma discharge.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Macroscale property assessment and indentation characteristics of thick section friction stir welded AA 5083

The spatial gradients in microstructure have been proven to be effective in optimizing the performance of components, and several techniques have been developed to achieve this microstructure. Nevertheless, the local microstructural modification methods inevitably result in the formation of gradient microstructure leading to a variation in the property. Herein this work systematically investigates the effect of gradient microstructure formed during thick section friction stir weld Al5083 alloy on its mechanical properties. A novel macro-indentation technique, profilometer-based indentation plastometry (PIP), is utilized to capture the variation in the mechanical properties in the feedstock (rolled plate) and weld region. The feedstock exhibited a gradient microstructure owing to different stress states during rolling. Additionally, the stirring of the tool resulted in a complex material flow pattern producing a microstructure gradient in the weld region. The aspect ratio of the grains was identified as the primary factor causing variation in indentation response in the feedstock. In contrast, variation in the grain size in the weld region resulted in property variation. Overall, the stir zone has a lower yield strength (158±4MPa) than the base material (173±3MPa). In addition, microstructure heterogeneity in the stir zone resulted in lower elongation than the base material.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Final Report UCLA-Thermochemical Storage with Anhydrous Ammonia

In ammonia-based thermochemical energy storage (TCES), ammonia is dissociated endothermically as it absorbs solar energy during the daytime. When energy is required, the reverse reaction releases energy to heat a working fluid such as steam, to produce electricity. Ammonia-based TCES has great advantages of simplicity, low cost reactants, and a strong industrial base in the conventional ammonia industry. The concept has been demonstrated over three decades of research at Australian National University, achieving a 24-hour demonstration of a complete system. At the start of this project, three challenges were identified that would have to be addressed to show that the system is technically and economically viable for incorporation into a CSP plant with an advanced, high temperature power block. All three of these challenges have now been addressed: 1. The ammonia synthesis reaction had not, to our knowledge, been carried out at temperatures consistent with modern power blocks (i.e., ~650°C). The technical feasibility of operating a reactor under high-temperature, near-equilibrium conditions was an unknown, and was therefore a technical risk. The project has successfully demonstrated steam heating to 650°C and energy recovery to steam at the 5 kWt level. 2. The ammonia system has a relatively low enthalpy of reaction combined with gas phase reactants. This is not a direct disadvantage since the reactants themselves are low cost. The challenge lies in storing the required volume of reactants cost effectively. Therefore, a second key goal was to show, through techno-economic analysis, that underground storage technologies can be used to store the energy-rich gas at a cost that is consistent with the SunShot cost goal. We have identified two promising technologies for gas storage: storage in salt caverns has an estimated cost of 1(USD)/kWht and storage in drilled shafts could be on the order of 7(USD)/kWht. Together these two options answer the technical challenge associated with storage of gas phase components. 3. While this project is primarily concerned with high-temperature heat recovery and methods to store the gaseous components, it is also important to consider the feasibility of the entire system. Consequently, an additional goal was to perform analysis to show the feasibility of integrating endothermic reactors within a tower receiver. A conceptual design of an ammonia dissociation receiver/reactor has been developed that fits into the same size cylindrical envelope as the molten salt receiver in SAM, and has the same design thermal capacity. The calculated thermal efficiency of this receiver is 94.6%. Thus, this investigation has established the technical feasibility of a surround field tower system using ammonia dissociation. With these challenges addressed, we proceeded to design a full-scale synthesis and heat recovery system. A model was developed and validated by comparison with our experimental data. A parametric study showed, among other things, the importance of using small tube diameters and spacing to enhance heat transfer. Multi-parameter optimization was used to find a design that minimizes the wall material volume. Finally, cost estimation shows that the ammonia system has good prospects of meeting the Sunshot 15(USD)/kWht target: estimated costs of the entire synthesis system for the 220 MWt plant with 6 hours of storage are 13(USD)/kWht using salt cavern storage and 18(USD)/kWht using shaft drilling. Costs per kWht are even lower with more hours of storage. With the established technology of ammonia synthesis as a starting point, the successes of the project have mitigated technical risks associated with high-temperature synthesis reaction, underground storage, and tower receiver design. Estimated costs are less than 15(USD)/kWht with salt cavern storage. It is now possible to map a time line to commercial deployment that is likely to be shorter and less risky than other thermochemical cycles under active investigation. UCLA has filed a patent that protects the new ideas developed during this project. Discussions are ongoing with potential investors with the aim of partnering for further work. As well as immediate improvements and extra work with the existing experimental system, a key goal is to extend it to a small solar-driven project at an early opportunity.

14 SOLAR ENERGY↗
DOE OSTI2025

Scale-up Unlearnable Examples Learning with High-performance Computing

Recent advancements in AI models, like ChatGPT, are structured to retain user interactions, which could inadvertently include sensitive healthcare data. In the healthcare field, particularly when radiologists use AI-driven diagnostic tools hosted on online platforms, there is a risk that medical imaging data may be repurposed for future AI training without explicit consent, spotlighting critical privacy and intellectual property concerns around healthcare data usage. Addressing these privacy challenges, a novel approach known as Unlearnable Examples (UEs) has been introduced, aiming to make data unlearnable to deep learning models. A prominent method within this area, called Unlearnable Clustering (UC), has shown improved UE performance with larger batch sizes but was previously limited by computational resources (e.g., a single workstation). To push the boundaries of UE performance with theoretically unlimited resources, we scaled up UC learning across various datasets using Distributed Data Parallel (DDP) training on the Summit supercomputer. Our goal was to examine UE efficacy at high-performance computing (HPC) levels to prevent unauthorized learning and enhance data security, particularly exploring the impact of batch size on UE’s unlearnability. Utilizing the robust computational capabilities of the Summit, extensive experiments were conducted on diverse datasets such as Pets, MedMNist, Flowers, and Flowers102. Our findings reveal that both overly large and overly small batch sizes can lead to performance instability and affect accuracy. However, the relationship between batch size and unlearnability varied across datasets, highlighting the necessity for tailored batch size strategies to achieve optimal data protection. The use of Summit’s high-performance GPUs, along with the efficiency of the DDP framework, facilitated rapid updates of model parameters and consistent training across nodes. Our results underscore the critical role of selecting appropriate batch sizes based on the specific characteristics of each dataset to prevent learning and ensure data security in deep learning applications. The source code is publicly available at https: // github. com/ hrlblab/ UE_ HPC .

Zhu, Yanfan [Vanderbilt University, Nashville, TN,↗
DOE OSTI2013

Theoretical study of Al{sub n}V{sup +} clusters and their interaction with Ar

Recently, it has been experimentally elucidated whether a V impurity in Al{sub n}V{sup +} clusters occupies an external or an internal site by studying their interaction with argon as a function of cluster size [S. M. Lang, P. Claes, S. Neukermans, and E. Janssens, J. Am. Soc. Mass Spectrom. 22, 1508 (2011)]. In the work presented here we studied, by means of density functional theoretic calculations, the structural and electronic properties of Al{sub n}V{sup +} clusters with n = 14–21 atoms, as well as the adsorption of a single Ar atom on them. For n < 17 the lowest energy structure of Al{sub n}V{sup +} is related to that of the pure Al {sub n+1}{sup +} cluster with the V atom substituting a surface Al atom. For n ⩾ 17 the V impurity becomes embedded in the cluster, in agreement with the experimental results, and the clusters adopt a fcc-like structure instead of the icosahedral-like skeleton of pure Al {sub n+1}{sup +}. We have studied the binding energy per atom, the second energy difference, and the V and Al atom separation energies, in comparison with those of pure Al {sub n+1}{sup +}. We also studied the adsorption of atomic Ar on endohedral and exohedral V doped clusters. The optimized Ar adsorption geometries are formed with Ar on top of a surface atom (V for n < 17, and Al for n ⩾ 17) without noticeable structural distortion of the host cluster. At the critical size (n = 17) of the exohedral-endohedral transition, the calculated Ar adsorption energy exhibits a drop and the Ar-cluster distance increases drastically, indicating that Ar becomes physisorbed rather than chemisorbed. All these results confirm the assumptions made by the experimentalists when interpreting their measurements.

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

Scalable and Memory-Efficient Algorithms for Controlling Networked Epidemic Processes Using Multiplicative Weights Update Method

We study the problem of designing scalable algorithms to find effective intervention strategies for controlling stochastic epidemic processes on networks. This is a common problem arising in agent based models for epidemic spread. Previous approaches to this problem focus on either heuristics with no guarantees or approximation algorithms that scale only to networks corresponding to county-sized populations, typically, with less than a million nodes. In particular, the mathematical-programming based approaches need to solve the Linear Program (LP) relaxation of the problem using an LP solver, which restricts the scalability of this approach. In this work, we overcome this restriction by designing an algorithm that adapts the multiplicative weights update (MWU) framework, along with the sample average approximation (SAA) technique, to approximately solve the linear program (LP) relaxation for the problem. To scale this approach further, we provide a memory-efficient algorithm that enables scaling to large networks, corresponding to country-size populations, with over 300 million nodes and 30 billion edges. Furthermore, we show that this approach provides near-optimal solutions to the LP in practice.

Sambaturu, Prathyush↗
DOE OSTI2016

SU-C-201-04: Noise and Temporal Resolution in a Near Real-Time 3D Dosimeter

Purpose: To characterize the performance of a real-time three-dimensional scintillation dosimeter in terms of signal-to-noise ratio (SNR) and temporal resolution of 3D dose measurements. This study quantifies its efficiency in measuring low dose levels characteristic of EBRT dynamic treatments, and in reproducing field profiles for varying multileaf collimator (MLC) speeds. Methods: The dosimeter prototype uses a plenoptic camera to acquire continuous images of the light field emitted by a 10×10×10 cm{sup 3} plastic scintillator. Using EPID acquisitions, ray tracing-based iterative tomographic algorithms allow millimeter-sized reconstruction of relative 3D dose distributions. Measurements were taken at 6MV, 400 MU/min with the scintillator centered at the isocenter, first receiving doses from 1.4 to 30.6 cGy. Dynamic measurements were then performed by closing half of the MLCs at speeds of 0.67 to 2.5 cm/s, at 0° and 90° collimator angles. A reference static half-field was obtained for measured profile comparison. Results: The SNR steadily increases as a function of dose and reaches a clinically adequate plateau of 80 at 10 cGy. Below this, the decrease in light collected and increase in pixel noise diminishes the SNR; nonetheless, the EPID acquisitions and the voxel correlation employed in the reconstruction algorithms result in suitable SNR values (>75) even at low doses. For dynamic measurements at varying MLC speeds, central relative dose profiles are characterized by gradients at %D{sub 50} of 8.48 to 22.7 %/mm. These values converge towards the 32.8 %/mm-gradient measured for the static reference field profile, but are limited by the dosimeter’s current acquisition rate of 1Hz. Conclusion: This study emphasizes the efficiency of the 3D dose distribution reconstructions, while identifying limits of the current prototype’s temporal resolution in terms of dynamic EBRT parameters. This work paves the way for providing an optimized, second-generational real-time 3D scintillation dosimeter capable of highly efficient and precise dose measurements. The presenting author is financially supported by an Alexander-Graham Bell doctoral scholarship from the Natural Sciences and Engineering Research Council of Canada (NSERC).

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2014

Microstructural characterization of weld joints of 9Cr reduced activation ferritic martensitic steel fabricated by different joining methods

This paper presents a detailed electron microscopy study on the microstructure of various regions of weldment fabricated by three welding methods namely tungsten inert gas welding, electron beam welding and laser beam welding in an indigenously developed 9Cr reduced activation ferritic/martensitic steel. Electron back scatter diffraction studies showed a random micro-texture in all the three welds. Microstructural changes during thermal exposures were studied and corroborated with hardness and optimized conditions for the post weld heat treatment have been identified for this steel. Hollomon–Jaffe parameter has been used to estimate the extent of tempering. The activation energy for the tempering process has been evaluated and found to be corresponding to interstitial diffusion of carbon in ferrite matrix. The type and microchemistry of secondary phases in different regions of the weldment have been identified by analytical transmission electron microscopy. - Highlights: • Comparison of microstructural parameters in TIG, electron beam and laser welds of RAFM steel • EBSD studies to illustrate the absence of preferred orientation and identification of prior austenite grain size using phase identification map • Optimization of PWHT conditions for indigenous RAFM steel • Study of kinetics of tempering and estimation of apparent activation energy of the process.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Self-interaction corrected density functional calculations of molecular Rydberg states

A method is presented for calculating the wave function and energy of Rydberg excited states of molecules. A good estimate of the Rydberg state orbital is obtained using ground state density functional theory including Perdew-Zunger self-interaction correction and an optimized effective potential. The total energy of the excited molecule is obtained using the Delta Self-Consistent Field method where an electron is removed from the highest occupied orbital and placed in the Rydberg orbital. Results are presented for the first few Rydberg states of NH{sub 3}, H{sub 2}O, H{sub 2}CO, C{sub 2}H{sub 4}, and N(CH{sub 3}){sub 3}. The mean absolute error in the energy of the 33 molecular Rydberg states presented here is 0.18 eV. The orbitals are represented on a real space grid, avoiding the dependence on diffuse atomic basis sets. As in standard density functional theory calculations, the computational effort scales as NM{sup 2} where N is the number of orbitals and M is the number of grid points included in the calculation. Due to the slow scaling of the computational effort with system size and the high level of parallelism in the real space grid approach, the method presented here makes it possible to estimate Rydberg electron binding energy in large molecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Chapter 4 - Mechanical Fractionations of Biomass Feedstocks for Enhanced Pretreatment and Conversion. In the book Biomass Preprocessing and Pretreatments for Production of Biofuels: Mechanical, Chemical and Thermal Methods.

Living plant biomass consists of multiple types of tissues and organs, each performing unique and essential physical or biological functions in the living plant. Because of these differences in form and function, these tissues and organs can retain these unique physical and chemical properties after senescence or harvest. Properties such as ash composition, ash content, carbohydrate content, lignin content, density, and recalcitrance can vary widely between plant parts and tissues. Mechanical fractionation of biomass feedstocks has the potential to take advantage of these naturally occurring differences to produce physically or chemically unique fractions that have higher or lower value within specific biochemical or thermochemical conversion platforms. Mechanical fractionation techniques that have shown promise include density separations in air or liquid, size separations, and automated sorting. Density separations, such as air classification, separate based on particle density, size, and shape. Size separations are highly dependent upon size reduction techniques, however anatomical differences can affect particle size. The chemical and physical properties of the resulting fractions help determine their optimal use. These unique fractions can be used directly or treated as ingredients and blended with other feedstocks or fractions of feedstocks to meet cost, quality, or conversion specifications.

09 BIOMASS FUELS↗
DOE OSTI2023

Analysis of neptunium oxides produced through modified direct denitration

Production of neptunium-237 ( 237 Np) target materials for plutonium-238 ( 238 Pu) radioisotope thermoelectric generators (RTGs) for deep space exploration requires advanced chemistry and engineering development. Currently, the domestic Pu-238 Supply Program at Oak Ridge National Laboratory produces neptunium dioxide (NpO 2 ) for target material using a modified direct denitration (MDD) flowsheet. Although the chemistry, reaction mechanisms, and product characteristics of MDD are well understood for uranium, corresponding studies of the neptunium system are still needed to continue optimization of target material properties, production equipment design, and production flowsheets. Here, the objective of this work is to characterize crystalline phases, morphology, surface texture, and particle size of NpO 2 produced via MDD reactions. Solid-phase characterization techniques, including powder X-ray diffraction (pXRD) and scanning electron microscopy with energy-dispersive spectroscopy (SEM-EDS), were employed to achieve this objective. Subsequent data processing using the Morphological Analysis for Material Attribution (MAMA) software was performed to analyze particle morphology and size. Broadly, the powders were found to contain a mixture of NpO 2 and Np 2 O 5 after denitration with a variety of morphologies. After high-firing, the product was found to be NpO 2 with a typical polycrystalline oxide morphology and a grain size ranging from 0.72 to 0.94 µm. These analyses provide knowledge on the reaction pathway for a non-traditional NpO 2 synthesis method and offer additional unique insight into production-scale environments for transuranic materials.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗