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DOE OSTI2024

Electrochemical grand potential-based phase-field simulation of electric field-assisted sintering

Here, an electrochemical grand potential functional was proposed to describe the sintering of an ionic ceramic green body. The resultant phase-field description enables simulation of the consolidation of an arbitrary number of granular particles and their interactions with the surrounding void phase. The model includes the effects of charged vacancies and the associated interactions between internal and applied electric fields. Defect segregation to grain boundaries is also accounted for, as well as enhanced interfacial defect mobilities. The model was parameterized for Y 2 O 3 . Simulations of two-particle systems showed that the applied electric field had an increasingly important impact on neck growth as particle size increased. A sudden rapid increase in temperature occurred for larger field strengths, which has been reported to be correlated to the onset of a flash event in flash sintering. Simulations of many particles showed that internal heat generation by Joule heating was localized at particle–particle contacts (grain boundaries), even though their conductivities were lower than nearby internal particle-void interfaces. A percolative path for ionic charge across the green body and the ceramic sintered solid was thus defined, accelerating the Joule heating process as the porosity of the green body is removed.

36 MATERIALS SCIENCE↗

DOE OSTI2015

Area 2. Use Of Engineered Nanoparticle-Stabilized CO 2 Foams To Improve Volumetric Sweep Of CO 2 EOR Processes

The goal of this project was to develop a new CO 2 injection enhanced oil recovery (CO 2 -EOR) process using engineered nanoparticles with optimized surface coatings that has better volumetric sweep efficiency and a wider application range than conventional CO 2 -EOR processes. The main objectives of this project were to (1) identify the characteristics of the optimal nanoparticles that generate extremely stable CO 2 foams in situ in reservoir regions without oil; (2) develop a novel method of mobility control using “self-guiding” foams with smart nanoparticles; and (3) extend the applicability of the new method to reservoirs having a wide range of salinity, temperatures, and heterogeneity. Concurrent with our experimental effort to understand the foam generation and transport processes and foam-induced mobility reduction, we also developed mathematical models to explain the underlying processes and mechanisms that govern the fate of nanoparticle-stabilized CO 2 foams in porous media and applied these models to (1) simulate the results of foam generation and transport experiments conducted in beadpack and sandstone core systems, (2) analyze CO 2 injection data received from a field operator, and (3) aid with the design of a foam injection pilot test. Our simulator is applicable to near-injection well field-scale foam injection problems and accounts for the effects due to layered heterogeneity in permeability field, foam stabilizing agents effects, oil presence, and shear-thinning on the generation and transport of nanoparticle-stabilized C/W foams. This report presents the details of our experimental and numerical modeling work and outlines the highlights of our findings.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI1991

Nuclear Safety [Vol. 32, No. 4, October-December 1991]

Nuclear Safety is a review journal that covers significant developments in the field of nuclear safety. Its scope includes the analysis and control of hazards associated with nuclear energy, operations involving fissionable materials, and the products of nuclear fission and their effects on the environment. Primary emphasis is on safety in reactor design, construction, and operation; however, the safety aspects of the entire fuel cycle, including fuel fabrication, spent-fuel processing, nuclear waste disposal, handling of radioisotopes, and environmental effects of these operations, are also treated. Table of Contents for this issue follows. GENERAL SAFETY CONSIDERATIONS: 477 Report on the International Symposium on the Use of Probabilistic Safety Assessment for Operational Safety—PSA '91, S. Chakraborty and M. Khatib-Rahbar; 488 Good Relationships Are Pivotal in Nuclear Data Bases, A. S. Heger and B. V. Koen; 494 Technical Note: The Interagency Nuclear Safety Review Panel's Evaluation of the Ulysses Space Mission, J. A. Sholtis, Jr., D. A. Huff, L. B. Gray, N. P. Klug, and R. O. Winchester; ACCIDENT ANALYSIS: 502 The Severe Accident Analysis Program for the Savannah River Nuclear Production Reactors, M. L. Hyder; CONTROL AND INSTRUMENTATION: 511 A Framework for Selecting Suitable Control Technologies for Nuclear Power Plant Systems, R. A. Kisner; DESIGN FEATURES: 521 Containments for Gas-Cooled Power Reactors History and Status, P.W. Williams; ENVIRONMENTAL EFFECTS: 537 Indoor Radon: A Natural Risk, N. H. Harley and J.H. Harley; On the Importance of the Atmospheric Parameters in the Fission Products Distribution of a Severe Reactor Accident, M. C. Barla and A. R. Bayulken; Book Review: Health Effects of Exposure to Low Levels of Ionizing Radiation BEIR V, C. R. Richmond; WASTE AND SPENT FUEL MANAGEMENT: 555 Activities Related to Waste and Spent Fuel Management, M. D. Muhlheim and E. G. Silver OPERATING EXPERIENCES: 567 Effects of Component Aging on the Westhinghouse Control Rod Drive System, K. Sullivan and W. Gunther; 577 Reactor Shutdown Experience, Compiled by J. W. Cletcher, 580 Selected Safety-Related Events, Compiled by G. A. Murphy; 582 Operating U 8 Power Reactors, Compiled by M. D. Muhlheim and E. G. Silver, RECENT DEVELOPMENTS: 596 General Administrative Activities, Compiled by M. D. Muhlheim and E. G. Silver; 610 Reports, Standards, and Safety Guides, D. S. Queener; 614 Proposed Rule Changes as of June 30, 1991; ANNOUNCEMENTS: 520 Workshop on PC PRAISE: A Probabilistic Fracture Mechanics Personal Computer Code for Nuclear Power Plant Piping Reliability Assessment; 536 Fifth Workshop on Nuclear Power Plant Containment Integrity; 624 New OECD "International Information System on Occupational Exposure (ISOE)"; 625 Harvard School of Public Health Announces Short Courses; 625 Eighth Power Plant Dynamics, Control and Testing Symposium; 626 Second Training Course on Off-Site Emergency Planning and Response for Nuclear Accidents; 618 The Authors; 622 Reviewers of Nuclear Safety, Vol 32.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2026

Site-Selective Modification of Lanthanum Oxychloride to Modulate Halide-Ion Conduction

Design principles for solid-state halide-ion conduction remain poorly defined despite the increasing importance of halide ions as charge carriers in a variety of energy storage and electrochemical computing technologies. Here, we employ a siteselective modification strategy in which aliovalent cations are preferentially introduced at the La 3+ crystallographic site of LaOCl in the 2c Wyckoff position, enabling controlled generation of chloride vacancies and modification of lattice dynamics to enhance chloride-ion conductivity. Aliovalent substitution of La 3+ with Mg 2+ , Ca 2+ , and Sr 2+ generates charge-compensating Cl vacancies while preserving the matlockite crystal structure. X-ray excited optical luminescence measurements with Dy 3+ as a reporter chromophore evidence vacancy-derived midgap electronic states and an extended energy range of radiation-less Auger electron emission corresponding to substantial modification of electronic structure and local electrostatic potentials. Ca alloying at 8−10 at. % increases the chloride-ion conductivity by three- to 4 orders of magnitude as compared to unalloyed LaOCl, whereas comparable amounts of Sr- and Mg-alloying in LaOCl imbue less pronounced conductivity enhancements. Temperature-dependent Raman spectroscopy measurements reveal that Ca- and Sr-alloying substantially soften the La−Cl sublattice and yield a more compliant crystal lattice that can deform to accommodate Cl-ion migration. Structure solutions derived from Rietveld refinements to powder Xray diffraction reveal larger O−La−Cl bond-angle deviations and enhanced out-of-plane cation displacements for Ca- and Sr-alloyed compositions as compared to Mg-alloyed LaOCl. Such local distortions enhance chloride-ion mobility by reshaping and flattening vacancy migration energy landscapes and by modulating lattice dynamics governing anion conduction. We further illustrate that coalloying of Ca with Mg and Sr induces a nonmonotonic conductivity−defect stoichiometry relationship that can be rationalized based on cooperative interactions. Together, these results establish site-selective aliovalent alloying of LaOCl as an effective route to halide-ion solid electrolytes and provide broadly generalizable design principles for site-selective modification to induce vacancy formation and lattice softening to engender facile anion transport

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2013

Phenotypic overlap in the contribution of individual genes to CNV pathogenicity revealed by cross-species computational analysis of single-gene mutations in humans, mice and zebrafish

Numerous disease syndromes are associated with regions of copy number variation (CNV) in the human genome and, in most cases, the pathogenicity of the CNV is thought to be related to altered dosage of the genes contained within the affected segment. However, establishing the contribution of individual genes to the overall pathogenicity of CNV syndromes is difficult and often relies on the identification of potential candidates through manual searches of the literature and online resources. We describe here the development of a computational framework to comprehensively search phenotypic information from model organisms and single-gene human hereditary disorders, and thus speed the interpretation of the complex phenotypes of CNV disorders. There are currently more than 5000 human genes about which nothing is known phenotypically but for which detailed phenotypic information for the mouse and/or zebrafish orthologs is available. Here, we present an ontology-based approach to identify similarities between human disease manifestations and the mutational phenotypes in characterized model organism genes; this approach can therefore be used even in cases where there is little or no information about the function of the human genes. We applied this algorithm to detect candidate genes for 27 recurrent CNV disorders and identified 802 gene-phenotype associations, approximately half of which involved genes that were previously reported to be associated with individual phenotypic features and half of which were novel candidates. A total of 431 associations were made solely on the basis of model organism phenotype data. Additionally, we observed a striking, statistically significant tendency for individual disease phenotypes to be associated with multiple genes located within a single CNV region, a phenomenon that we denote as pheno-clustering. Many of the clusters also display statistically significant similarities in protein function or vicinity within the protein-protein interaction network. Our results provide a basis for understanding previously un-interpretable genotype-phenotype correlations in pathogenic CNVs and for mobilizing the large amount of model organism phenotype data to provide insights into human genetic disorders.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2012

Applying Molecular Dynamics Simulations to Identify Rarely Sampled Ligand-bound Conformational States of Undecaprenyl Pyrophosphate Synthase, an Antibacterial Target

Undecaprenyl pyrophosphate synthase is a cis-prenyltransferase enzyme, which is required for cell wall biosynthesis in bacteria. Undecaprenyl pyrophosphate synthase is an attractive target for antimicrobial therapy. We performed long molecular dynamics simulations and docking studies on undecaprenyl pyrophosphate synthase to investigate its dynamic behavior and the influence of protein flexibility on the design of undecaprenyl pyrophosphate synthase inhibitors. We also describe the first X-ray crystallographic structure of Escherichia coli apo-undecaprenyl pyrophosphate synthase. The molecular dynamics simulations indicate that undecaprenyl pyrophosphate synthase is a highly flexible protein, with mobile binding pockets in the active site. By carrying out docking studies with experimentally validated undecaprenyl pyrophosphate synthase inhibitors using high- and low-populated conformational states extracted from the molecular dynamics simulations, we show that structurally dissimilar compounds can bind preferentially to different and rarely sampled conformational states. By performing structural analyses on the newly obtained apo-undecaprenyl pyrophosphate synthase and other crystal structures previously published, we show that the changes observed during the molecular dynamics simulation are very similar to those seen in the crystal structures obtained in the presence or absence of ligands. We believe that this is the first time that a rare 'expanded pocket' state, key to drug design and verified by crystallography, has been extracted from a molecular dynamics simulation.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2026

The ABCs of On-Demand Transit (ODT)

On-demand mobility - also referred to as on-demand transit (ODT) - is a form of public mobility that is flexible with respect to where and when service is provided, and ODT deployments have increased significantly in recent years. Transit agencies are becoming increasingly interested in ODT, and due to differing definitions and various service design and business model options, it can be difficult to learn about the emerging industry. This work provides an overview of the definitions of ODT, recent trends internationally and in the U.S., ODT's benefits and challenges (particularly compared to fixed-route transit), three primary service design options, system costs and funding considerations, and a metrics framework for evaluating ODT systems to ensure continued successful performance. Identified benefits include increased service areas, short ride and wait times, increased user flexibility, potential to reduce energy consumption and emissions through shared trips and smaller, right-sized vehicles, increased safety and comfort through door-to-door service, and rich data streams including granular spatio-temporal data that can be analyzed to continuously improve the service. Challenges include scaling ODT service up as small increases in ridership require additional supply to keep service quality high, serving peak times including keeping low wait times, the lack of fixed schedule being challenging for commuters, integrating ODT services with nearby transit systems, and equity for riders without smartphones who cannot track the vehicle in a mobile app. Finally, an overview of seven ODT case studies (in Texas, Missouri, New York, and Ontario, Canada) performed by NREL and related analysis of travel time, energy and emissions, costs, and equity are presented. Initial key findings include: ODT can be cost- and energy-effective compared to fixed-route transit, ODT serves more people than other transit options, and ODT system deployments can be followed by rapid growth.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2018

The structural and dynamical role of water in natural organic matter: A 2H NMR and XRD study

Natural organic matter (NOM) is an important component in many near-surface geochemical environments, and its properties are greatly affected by the incorporation of water. Because of its importance, the macroscopic behavior and effects of water in NOM and soil organic matter (SOM) have been extensively studied using a wide range of experimental and computational methods. The molecular scale structural and dynamical behavior of water in these materials, however, is less well understood. This paper presents a variable temperature 2 H NMR and XRD study of water in Suwannee River NOM and its fulvic acid (FA) and humic acid (HA) fractions that provides new insight into the dynamical behavior of structurally different types of water and exchangeable hydrogen environments in NOM. The results provide a basis for future studies of more complex natural organic materials and the interaction of organic materials with mineral surfaces. Room temperature 2 H NMR spectra of samples hydrated in 2 H 2 O and then dehydrated, distinguish 2 H 2 O molecules that are in rapid reorientational motion (correlation times, ν c, > 10 5 Hz), 2 H exchanged onto carboxylic sites of the NOM that do not undergo rapid reorientation at frequencies >~10 3 Hz, and 2 H exchanged onto phenolic and possibly other alcohol sites of the NOM that undergoes rapid, but anisotropic, dynamical reorientation. For samples exposed to water and not dried, the XRD results collected at temperatures from 173 to 298 K show the formation of ice-1h in samples exposed to 100% relative humidity (R.H.) but not in samples exposed to 43% R.H. 2 H NMR of those samples collected at temperatures from 313 K to 173 K show the presence of multiple sites. Near room temperature, the spectra contain a narrow resonance for mobile water undergoing rapid isotropic motion, and a broader symmetrical resonance probably due to a combination of more dynamically restricted water molecules and 2 H exchanged onto phenolic and alcohol functional groups undergoing rapid anisotropic motion. The 43% R.H. samples also yield a broader, quadrupole-dominated, resonance for 2 H exchanged onto functional groups of the NOM. With decreasing temperature the resonances for dynamically restricted water molecules and 2 H exchanged onto phenolic and alcohol functional groups become broader, reflecting a decreasing rate of exchange between the water molecules and functional groups and a decreasing rate of reorientation of the 2 H 2 O molecules. The formation of ice-1h is directly reflected in the 2 H spectra of the 100% R.H. samples as a resonance with a quadrupole coupling constant (QCC) of ~180 kHz. For the 43% R.H. samples, there is also a broad, poorly resolved resonance with typical QCCs of ~180 kHz for which the relative signal intensity increases with decreasing temperature. This signal represents 2 H 2 O molecules that are not crystallized in ice-1h but have greatly reduced reorientation frequencies at low temperature and a hydrogen bonding network with hydrogen bond strengths similar to, but somewhat weaker than, ice-1h. Such molecules are also likely to be present in the 100% R.H. samples. At both R.H.s, some of the 2 H 2 O molecules do not freeze and retain their isotropic motion down to 173 K, the lowest temperature investigated.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

I Know I'm Right, But Does My Phone?

Transportation is the largest source of green-house gas emissions in the United States. Reducing transportation emissions depends on human travel behavior, which relies on local land use and planning. Travel diaries, consisting of sequences of trips between places for a particular individual, are typically used to instrument human travel behavior. However, these diaries are only as accurate as the underlying methods used to construct them. Travel diary algorithms have been a popular research topic since the advent of GPS tracking surveys. Mode inference algorithms in particular have been well represented in literature. However, these algorithms have typically been validated using prompted recall of pre-segmented trips, which doesn't account for segmentation error, thus disregarding the continuity of mode inference. Furthermore, phone operating systems and applications have adopted battery-conserving techniques, but we are not aware of prior work that has characterized the resulting data collection errors or evaluated procedures to mitigate them. We introduce a framework to evaluate accuracy of trip length computations and mode inference. We develop a temporal alignment procedure in analyzing continuous mode-segmented trajectories for groups of trips. We then apply our framework to evaluate an example set of travel diary algorithms from the open-source OpenPATH travel diary platform against MobilityNet, a public dataset containing information from three artificial timelines that cover 15 different travel modes. Our results show that inference based on an integration with map features results in weighted F_1 scores of 0.60 (iOS) and 0.74 (android). We also show that OpenPATH tends to under count trip length, with mean of signed relative error of -0.0438 on android and -0.0704 on iOS. We hope that other travel diary algorithms will be evaluated using this standardized process, and that the results used to understand and improve the state-of-the-art in this field.

ADVANCED PROPULSION SYSTEMS,ENERGY PLANNING, POLIC↗

DOE OSTI2018

CO 2 water-alternating-gas injection for enhanced oil recovery: Optimal well controls and half-cycle lengths

We report that CO 2 water-alternating-gas (WAG) injection is an enhanced oil recovery method designed to improve sweep efficiency during CO 2 injection with the injected water to control the mobility of CO 2 and to stabilize the gas front. Optimization of CO 2 -WAG injection is widely regarded as a viable technique for controlling the CO 2 and oil miscible process. Poor recovery from CO 2 -WAG injection can be caused by inappropriately designed WAG parameters. In previous study (Chen and Reynolds, 2016), we proposed an algorithm to optimize the well controls which maximize the life-cycle net-present-value (NPV). However, the effect of injection half-cycle lengths for each injector on oil recovery or NPV has not been well investigated. In this paper, an optimization framework based on augmented Lagrangian method and the newly developed stochastic-simplex-approximate-gradient (StoSAG) algorithm is proposed to explore the possibility of simultaneous optimization of the WAG half-cycle lengths together with the well controls. Finally, the proposed framework is demonstrated with three reservoir examples.

42 ENGINEERING↗

DOE OSTI2022

Phonon thermal Hall effect in a metallic spin ice

It has become common knowledge that phonons can generate thermal Hall effect in a wide variety of materials, although the underlying mechanism is still controversial. We study longitudinal κ xx and transverse κ xy thermal conductivity in Pr 2 Ir 2 O 7 , which is a metallic analog of spin ice. Despite the presence of mobile charge carriers, we find that both κ xx and κ xy are dominated by phonons. A T/H scaling of κ xx unambiguously reveals that longitudinal heat current is substantially impeded by resonant scattering of phonons on paramagnetic spins. Upon cooling, the resonant scattering is strongly affected by a development of spin ice correlation and κ xx deviates from the scaling in an anisotropic way with respect to field directions. Strikingly, a set of the κ xx and κ xy data clearly shows that κ xy correlates with κ xx in its response to magnetic field including a success of the T/H scaling and its failure at low temperature. This remarkable correlation provides solid evidence that an indispensable role is played by spin-phonon scattering not only for hindering the longitudinal heat conduction, but also for generating the transverse response.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2026

A New Route Toward Atomically Flat and Defect-Free Ge/SiGe Planar Heterostructures

Germanium-based planar heterostructures are emerging as versatile platforms for realizing quantum devices. In particular, planar Ge/SiGe quantum wells (QWs) host hole states with exceptionally high mobility and strong, electrically tunable spin–orbit interactions, enabling full electrical control of quantum information. A key requirement for these systems is the growth of microscopic, defect-free, atomically flat Ge QW heterostructures on relaxed or reverse-graded SiGe buffer layers, as well as on commercial Ge substrates. While several physical deposition techniques have demonstrated high-quality planar Ge/SiGe QWs, a major challenge remains: minimizing defect density typically requires high growth temperatures, which are incompatible with standard CMOS process flows. Here, we present a convenient low-temperature process for realizing high-quality planar SiGe/Ge heterostructures using a combination of thermal and electron-beam evaporation. We systematically map the effects of ex-situ and in-situ substrate preparation protocols, growth temperature, and post-deposition annealing conditions, and correlate these parameters with surface roughness and defect density. We find that in-situ oxide desorption conditions and post-annealing parameters have the most pronounced impact on improving surface quality. Under optimized conditions, we achieve atomically smooth surfaces with root-mean-square roughness σrms ≤ 10 Å and negligible defect density. Interestingly, thermally evaporated Ge layers exhibit oriented triangular crystallites that elongate upon post-annealing in the presence of high Ge vapor pressure. These results demonstrate that this simple, low-temperature deposition approach is a viable and effective route for achieving high-quality Ge QW heterostructures, with strong potential for scalable quantum computing and sensing applications.

Tripathi, Malvika [Fermilab] (ORCID:00000001989251↗

DOE OSTI2026

A New Route Toward Atomically Flat and Defect-Free Ge/SiGe Planar Heterostructures

Tripathi, Malvika [Fermilab] (ORCID:00000001989251↗

DOE OSTI2020

Hole Polaron Transport in Bismuth Vanadate BiVO 4 from Hybrid Density Functional Theory

In this paper, we address the chemical character and the mobility of hole polarons in BiVO 4 (BVO). Two distinct structures for hole polarons in BVO have been reported in the literature to date. “Standard” hybrid density functional theory (DFT) calculations have predicted hole polarons to be (BiO 8 ) dodecahedron-centered polarons, while Hubbard U-DFT (DFT + U) calculations have predicted single oxygen atom-centered polarons. Resolving these contrasting findings is critical to validate theory in materials research. We investigated the structure of hole polarons in BVO using hybrid DFT with varying fractions (α) of the exact exchange interaction that enters hybrid functionals. For values of the fraction α, from α = 0.25 to α = 0.45, we obtained both structures, the h + (BiO 8 ) hole structure and the h + (O) hole structure. For the smaller values of α, the h + (BiO 8 ) structure is lower in energy, while for the larger values of α, the h+(O) structure is more stable. The piece-wise linearity of DFT energies E(q) with respect to a point defect charge q is maintained satisfactorily in all cases, although the deviation is the smallest for hybrid DFT with a small exact exchange fraction. For α = 0.25, we determined the diffusivity of h + (BiO 8 ) holes from the Marcus/Holstein two-state model. The activation barrier for Bi-to-Bi hops (ΔG # ~76 meV) and mobility (μ ~0.029 cm2 V –1 s –1 ) are found to be in close agreement with the published THz experimental data (ΔG # ~90 meV and μ exp ~0.02 cm2 V –1 s –1 , respectively). In h + (BiO 8 ) structures, nearly 25% of the hole charge and unpaired spin reside on the Bi atom and the rest is divided among the eight O atoms. The hole is best described as a Bi-centered hole, rather than a Bi 6s hole. In contrast, in h + (O) structures, about 75% of the unpaired spin population resides on the O atom. These findings suggest that if one wishes to resolve this theoretical dichotomy, there remains a need for further experimental characterization of hole polarons in BVO with techniques that could identify the oxidation state of Bi and O atoms in operando conditions and help validate theoretical results of structure and transport.

14 SOLAR ENERGY↗

DOE OSTI2022

Advancing Nuclear Energy to Support Economy-wide Net-zero Solutions: Challenges and Opportunities

Governments and private industry around the world have established aggressive goals to achieve net-zero emissions for the power, industrial, and transportation sectors by 2050. These aggressive goals demand immediate action if we are to be successful, and they require us to think more holistically about our clean energy options. Programs within the U.S. Department of Energy (DOE) are addressing these holistic solutions. Traditionally, electricity generation and management and meeting energy demands for industry and transportation are considered independently. As we seek to achieve net-zero, we need to reassess energy demands. When we consider overall energy use, only one-third is in the form of electricity. Additional energy demands are in the form of heat or steam for industrial processes, as well as transportation. These sectors are much harder to abate, and electrification may not be the best option. Reducing environmental emissions at an affordable cost, while maintaining grid reliability and resilience, will require us to use all of the clean energy resources that we have available. That means coordinating the use of nuclear, renewables, and fossil fuels with carbon capture to meet growing demands for electricity, industrial applications, and mobility. The DOE Office of Nuclear Energy (DOE-NE) program on Integrated Energy Systems (IES) is led by researchers at Idaho National Laboratory (INL) and work is conducted in partnership with an array of other DOE laboratories, industry, and academia. The primary focus of IES research is to assess the technical and economic potential of IES to enhance the flexibility and utilization of nuclear reactors working alongside renewable generators to meet an array of energy demands—thereby maximizing the utilization of clean energy resources across all energy sectors. Various energy applications and product streams beyond electricity are being evaluated, ranging from generation of potable water to production of hydrogen, fertilizers, synthetic fuels, and chemicals. The DOE-NE program additionally partners with the Hydrogen and Fuel Cell Technologies Office under the DOE Office of Energy Efficiency and Renewable Energy to jointly fund the development of analysis tools, technologies, and nuclear-integrated hydrogen demonstration projects. This presentation highlights the wide array of R&D being conducted across multiple DOE-funded programs to develop and deploy nuclear-based IES that will be key to achieving our net-zero goals. By working with key collaborators in the nuclear industry, analytical studies are now becoming a reality in demonstration projects. The presentation specifically focuses on motivations for the paradigm shift in how nuclear energy is deployed and used, opportunities for nuclear energy to support an array of non-electric application, integration options, computational tools and experimental systems to support evaluation and to accelerate deployment, and industry partnerships.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2024

Degradation of Anion Exchange Membranes by Cation Elimination: Impact on Water Uptake, Nanostructure, and Ionic Mobility

Anion exchange membranes (AEMs) are an attractive platform for fuel cell and electrolysis technologies since they enable the use of cheaper, nonplatinum group metal electrodes and components. However, the widespread adoption of AEM-based devices is limited by chemical degradation of the AEM in the highly alkaline medium of operation. Experimental studies report three major pathways of degradation, including substitution (S N 2), elimination (E2), and backbone cleavage. The decline in membrane performance is likely due to a cumulative effect of several pathways, which has proven to be difficult to disentangle through experiments. Here we use coarse-grained molecular simulations to isolate the impact of E2 degradation, where cationic sites are replaced by an alkene group, on AEM water uptake, nanoscale morphology, structure of the ion-conducting channels, water mobility, and ionic conductivity. Our studies focus on the well-studied model AEM polyphenylene oxide with tetraalkylammonium cationic sites (PPO-TMA). We find that about half of the hydrophobic groups resulting from the degradation retract into the hydrophobic domains of the membrane. The reduction in ion exchange capacity (IEC) and the hydrophobicity of the alkene groups decrease both the equilibrium water uptake (%WU) and the number of water molecules per cation (λ) of the membrane. Interestingly, the evolution of λ with the IEC seems to follow that of undegraded PPO-TMA membranes. Additionally, we ascribe this to the similarity between the structure of the degraded monomer and the neutral one in the polymer. We conclude that most of the performance losses originate in the lower hydration of the degraded membrane.

36 MATERIALS SCIENCE↗

DOE OSTI2016

Updating a PWR Simulator in Python

A nuclear reactor is a complicated system that is comprised of many systems and components. In order to fully model a reactor, several approximations and correlations must be used for a real-time simulation. In 1984 as part of a doctoral dissertation at Massachusetts Institute of Technology (MIT), a FORTRAN 77 program was developed to simulate a four-loop, Westinghouse pressurized water reactor (PWR). The program was later called PRISM and extended to include a comprehensive set of features accessible in a DOS-based user interface. This present work seeks to update the original PRISM program for cross platform deployment using the Python language. The goal of this present work is to update and improve a teaching tool for both students and reactor operators. Originally, PRISM was created as part of a PhD project in FORTRAN 77, but the code no longer works readily on modern operating systems. Python was chosen to rewrite the program because of the ease of use of the Python modules including Kivy as well as the portability of the program to various operating systems. This project aims to develop desktop and mobile versions of the software, allowing the user flexibility in choice of platform. This simulator is scheduled to be deployed in time for a live demonstration at the 2016 Annual ANS meeting. The project aims to produce a reactor simulator that will showcase the dynamics of a PWR system in real-time under various conditions. Some potential scenarios include startup conditions, scram operations, or failure conditions such as a break in a coolant leg. The user will be able to induce various failure scenarios and the program will simulate how the reactor will behave. The simulation will include a suite of monitoring functions that will allow automatic systems to attempt to adapt to the changing conditions, e.g., control rod movement. This program will provide an educational resource for anyone learning about nuclear reactor kinetics or dynamics of a reactor system. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2015

SU-E-E-11: Novel Matching Module for Respiration-Gated Motion Tumor of Cone-Beam Computed Tomography (CBCT) to 4DCT

Purpose: Four dimensional computed tomography (4DCT) scans reliably record whole respiratory phase and generate internal target volumes (ITV) for radiotherapy planning. However, image guiding with cone-beam computed tomography (CBCT) cannot acquire all or specific respiratory phases. This study was designed to investigate the correlation between average CT and Maximum Intensity Projection (MIP) from 4DCT and CBCT. Methods: Retrospective respiratory gating were performed by GE Discovery CT590 RT. 4DCT and CBCT data from CRIS Dynamic Thorax Phantom with simulated breathing mode were analyzed. The lung tissue equivalent material encompassed 3 cm sphere tissue equivalent material. Simulated breathing cycle period was set as 4 seconds, 5 seconds and 6 seconds for representing variation of patient breathing cycle time, and the sphere material moved toward inferior and superior direction with 1 cm amplitude simulating lung tumor motion during respiration. Results: Under lung window, the volume ratio of CBCT scans to ITVs derived from 10 phases average scans was 1.00 ± 0.02, and 1.03 ± 0.03 for ratio of CBCT scans to MIP scans. Under abdomen window, the ratio of CBCT scans to ITVs derived from 10 phases average scans was 0.39 ± 0.06, and 0.06 ± 0.00 for ratio of CBCT scans to MIP scans. There was a significant difference between lung window Result and abdomen window Result. For reducing image guiding uncertainty, CBCT window was set with width 500 and level-250. The ratio of CBCT scans to ITVs derived from 4 phases average scans with abdomen window was 1.19 ± 0.02, and 1.06 ± 0.01 for ratio of CBCT to MIP scans. Conclusion: CBCT images with suitable window width and level can efficiently reduce image guiding uncertainty for patient with mobile tumor. By our setting, we can match motion tumor to gating tumor location on planning CT more accurately neglecting other motion artifacts during CBCT scans.

60 APPLIED LIFE SCIENCES↗