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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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Design of the CRF-PEPICO a next generation multiplexed spectrometer for studying gas-phase kinetics of combustion and atmospheric reactions.
Abstract not provided.
Optical phased array feasibility study, STL-029-21, Year 1 of 1
Presentation to be presented during the Site-Directed Research and Development (SDRD) program FY 2021 review meeting (Webex), September 22–23, 2021.
Computational Studies of Gas Phase Reactions of Zirconium Tetrachloride (ZrCl{sub 4}) and Metal Chloride Impurities
Zirconium-based cladding materials that surround used nuclear fuel (UNF) rods represent a significant fraction of the total amount of high level waste that must be disposed of in long term geological repositories. The decontamination, recovery and reuse of these materials would significantly reduce the high level waste associated with light water reactors and could provide a new source of hafnium free zirconium for the fabrication of new nuclear components. One part in the strategy to recycle zirconium from used cladding materials involves developing a computational modeling (DFT) protocol to understand the reactions between ZrCl{sub 4} and metal chloride impurities that may occur in the gas phase during sublimation. Several of the metal chloride species present are known to form Lewis acid/base adducts in the gas phase and development of purification protocols require investigation into the properties of these ZrCl{sub 4} contaminates.
Phase I Investigations at the Former CCC/USDA Grain Storage Facility in Montgomery City, Missouri, in 2010-2011
This report presents the technical findings of Phase I of Argonne’s studies. The Phase I field investigation was initiated on October 18, 2010. The work was conducted in accord with (1) the final site-specific Phase I Work Plan for Montgomery City (Argonne 2010; approved by the MDNR [2010]); (2) applicable Missouri regulations; and (3) the standard operating procedures, quality assurance/quality control (QA/QC) measures, and general health and safety policies outlined in the Master Work Plan (Argonne 2002) for operations in Kansas, which was reviewed by the MDNR and accepted for current use. A draft master plan specific to work in Missouri and a set of draft standard operating procedures are in review with the MDNR. The site-specific Work Plan for Montgomery City (Argonne 2010) (1) summarizes the pre-existing knowledge base for the Montgomery City investigation site compiled by Argonne and (2) describes the site-specific technical objectives and the intended scope of work developed for the first phase of the investigation. Three primary technical objectives were identified for the Phase I studies, as follows: 1. Update the presently identified inventory and status of private and public drinking water wells in the immediate vicinity of the former CCC/USDA grain storage facility, and sample the identified wells for volatile organic compounds (VOCs) and geochemical analyses. In conjunction with this effort, determine the present sources(s) of drinking water for all residents in an approximate 0.5-mi radius of the former CCC/USDA facility. 2. Investigate for possible evidence of a soil source of carbon tetrachloride contamination in the unconsolidated sediments beneath the former CCC/USDA facility that might affect the underlying bedrock aquifer units. 3. Obtain preliminary information on the site-specific lithologic and hydrologic characteristics of the unconsolidated sediments overlying bedrock at the former CCC/USDA grain storage location. Section 2 of this report describes the investigative methods used in the 2010-2011 studies and provides a chronological summary of the field events conducted. Section 3 presents a summary of the resulting field and laboratory data. These data, together with information presented in the site-specific Work Plan (Argonne 2010), are interpreted and integrated in Section 4 to (1) develop a preliminary conceptual model of the hydrogeologic framework affecting groundwater and potential contaminant migration in the vicinity of the former CCC/USDA facility and (2) serve as a basis for the initial consideration of contaminant levels and potential exposure pathways that might be of concern in the evaluation of risks to human health, public welfare, and the environment. The working conclusions drawn from the 2010-2011 studies are presented, along with recommendations, in Section 5.
A composite reactor with wetted-wall column for mineral carbonation study in three-phase systems
Despite the availability of various reactors designed to study gas-liquid reactions, no appropriate devices are available to accurately investigate triple-phased mineral carbonation reactions involving CO2 gas, aqueous solutions (containing divalent cations), and carbonate minerals. This report presents a composite reactor that combines a modified conventional wetted-wall column, a pH control module, and an attachment to monitor precipitation reactions. Our test and calibration experiments show that the absorption column behaved largely in agreement with theoretical predictions and previous observations. Experimental confirmation of CO2 absorption in NaOH and ethanolamine supported the effectiveness of the column for gas-liquid interaction. A test run in the CO2–NH3–MgCl2 system carried out for real time investigation of the relevant carbonation reactions shows that the reactor’s performance closely followed the expected reaction path reflected in pH change, the occurrence of precipitation, and the rate of NH3 addition, indicating the appropriateness of the composite device in studying triple-phase carbonation process.
Phase separation in antisymmetric films: A molecular dynamics study
We have used molecular dynamics (MD) simulations to study phase-separation kinetics in a binary fluid mixture (AB) confined in an antisymmetric thin film. One surface of the film (located at z = 0) attracts the A-atoms, and the other surface (located at z = D) attracts the B-atoms. We study the kinetic processes which lead to the formation of equilibrium morphologies subsequent to a deep quench below the miscibility gap. In the initial stages, one observes the formation of a layered structure, consisting of an A-rich layer followed by a B-rich layer at z = 0; and an analogous structure at z = D. This multi-layered morphology is time-dependent and propagates into the bulk, though it may break up into a laterally inhomogeneous structure at a later stage. We characterize the evolution morphologies via laterally averaged order parameter profiles; the growth laws for wetting-layer kinetics and layer-wise length scales; and the scaling properties of layer-wise correlation functions.
Study of structure-phase state of oxide films on E110 and E635 alloys at pre- and post-irradiation stages - 2016-0064
SC VNIINM methods have been applied for studying oxide films formed on fuel assemblies during operation in NPP reactors, using the Research Institute of Atomic Reactors' hot cells. Transmission electron microscopy, along with energy-dispersive X-ray spectroscopy, have been applied to study the microstructure, phase, and elements composition of oxide films formed on fuel element cladding samples made of alloys E110 (Zr-1 %Nb) and E635 (Zr-1 %Nb-0.35 %Fe-1.2 %Sn) after the autoclave tests in distilled water, and also after four-year operation (for E110 alloys) and six-year operation (for E635 alloys) in the VVER-1000 reactor. Oxide films formed on the surface of different materials have a different microstructure (grain size, tetragonal phase proportion, presence of defects, etc.) and a different phase composition. Primarily, the crystal structure of oxide films is a monoclinic crystal, but a considerable proportion of the tetragonal phase appears near the 'metal-oxide' interface. Alloys of both types indicate the amorphization of second phase precipitates as the oxide film grows. The study of redistribution of alloying elements between the particles and the oxide film in the E635 alloy shows that iron and niobium are concentrated in pores. The research allows determination of the correlation between the concentration of micropores in the oxide film and an increase in the distance from the 'metal-oxide' interface. The study of the structure-phase state of irradiated oxide films with a thickness ranging from 10 μm (for E110 alloy fuel elements claddings) to 80 μm (formed on the E635 alloy fuel elements claddings) shows the absence of second-phase precipitates within their volume. The research data show that the concentration of micropores in oxide films after irradiation corresponds to concentration of micropores after long-term autoclave tests. Therefore, the reactor irradiation does not result in a change in porosity within the oxide film structure. (authors)
Computational study of trimer self-assembly and fluid phase behavior
The fluid phase diagram of trimer particles composed of one central attractive bead and two repulsive beads was determined as a function of simple geometric parameters using flat-histogram Monte Carlo methods. A variety of self-assembled structures were obtained including spherical micelle-like clusters, elongated clusters, and densely packed cylinders, depending on both the state conditions and shape of the trimer. Advanced simulation techniques were employed to determine transitions between self-assembled structures and macroscopic phases using thermodynamic and structural definitions. Simple changes in particle geometry yield dramatic changes in phase behavior, ranging from macroscopic fluid phase separation to molecular-scale self-assembly. In special cases, both self-assembled, elongated clusters and bulk fluid phase separation occur simultaneously. Our work suggests that tuning particle shape and interactions can yield superstructures with controlled architecture.
Quantum area fluctuations from gravitational phase space
We study the gravitational phase space associated to a stretched horizon within a finite-sized causal diamond in (d + 2)-dimensional spacetimes. By imposing the Raychaudhuri equation, we obtain its constrained symplectic form using the covariant phase space formalism and derive the relevant quantum commutators by inverting the symplectic form and quantizing. Finally, we compute the area fluctuations of the causal diamond by taking a Carrollian limit of the stretched horizon in pure Minkowski spacetime, and derive the relationship $\left\langle {\left(\Delta A\right)}^2\right\rangle \ge \frac{2\pi G}{d}\left\langle A\right\rangle$, showing that the variance of the area fluctuations is proportional to the area itself.
Experimental and theoretical examination of shock-compressed copper through the fcc to bcc to melt phase transitions
Recent studies show a face-centered cubic (fcc) to body-centered cubic (bcc) transformation along the shock Hugoniot for several metals (i.e., Cu, Au, and Ag). Here, we combine laser-shock compression of Cu foils on nanosecond timescales with in situ x-ray diffraction (XRD) to examine the microstructural changes with stress. We study the fcc phase and the phase transition from fcc to bcc (pressures greater than 180 GPa). Textural analysis of the azimuthal intensities from the XRD images is consistent with transformation into the bcc phase through the Pitsch-distortion mechanism. We use embedded atom model molecular dynamics simulations to determine the stability of the bcc phase in pressure–temperature space. Finally, our results indicate that the bcc phase is stabilized only at high temperatures and remains stable at pressures greater than 500 GPa.
Study on start-up of molten salt fast modular reactor from shutdown based on two-phase flow CFD analysis
Not provided.
Nanoalloy composition-temperature phase diagram for catalyst design: Case study of Ag-Au
Not Available
A Phase 1/2 and Biomarker Study of Preoperative Short Course Chemoradiation With Proton Beam Therapy and Capecitabine Followed By Early Surgery for Resectable Pancreatic Ductal Adenocarcinoma
Purpose: To evaluate the safety, efficacy and biomarkers of short-course proton beam radiation and capecitabine, followed by pancreaticoduodenectomy in a phase 1/2 study in pancreatic ductal adenocarcinoma (PDAC) patients. Methods and Materials: Patients with radiographically resectable, biopsy-proven PDAC were treated with neoadjuvant short-course (2-week) proton-based radiation with capecitabine, followed by surgery and adjuvant gemcitabine. The primary objective was to demonstrate a rate of toxicity grade ≥3 of <20%. Exploratory biomarker studies were performed using surgical specimen tissues and peripheral blood. Results: The phase 2 dose was established at 5 daily doses of 5 GyE. Fifty patients were enrolled, of whom 35 patients were treated in the phase 2 portion. There were no grade 4 or 5 toxicities, and only 2 of 35 patients (4.1%) experienced a grade 3 toxicity event (chest wall pain grade 1, colitis grade 1). Of 48 patients eligible for analysis, 37 underwent pancreaticoduodenectomy. Thirty of 37 (81%) had positive nodes. Locoregional failure occurred in 6 of 37 resected patients (16.2%), and distant recurrence occurred in 35 of 48 patients (72.9%). With median follow-up of 38 months, the median progression-free survival for the entire group was 10 months, and overall survival was 17 months. Biomarker studies showed significant associations between worse survival outcomes and the KRAS point mutation change from glycine to aspartic acid at position 12, stromal CXCR7 expression, and circulating biomarkers CEA, CA19-9, and HGF (all, P<.05). Conclusions: This study met the primary endpoint by showing a rate of 4.1% grade 3 toxicity for neoadjuvant short-course proton-based chemoradiation. Treatment was associated with favorable local control. In exploratory analyses, KRAS{sup G12D} status and high CXCR7 expression and circulating CEA, CA19-9, and HGF levels were associated with poor survival.
Hydrogen Storage for Flexible Fossil Fuel Power Generation: Integration of Underground Hydrogen Storage with Gas Turbine (Final Report)
As the nation continues to encourage, through market structures and financial incentives, the proliferation of intermittent renewable electricity, how to optimize the ever-changing electric grid and identify means to retain and improve resilience, while ensuring continued reductions in GHG emissions, will be critical. According to Bloomberg, wind & solar generated 10.5% of US electricity in 2020 and that percentage continues to grow. In support of expanding renewable energy use, and to address its intermittent nature, this project will develop the Hydrogen Storage for Flexible Fossil Fuel Power Generation platform that is dispatchable, reliable, repeatable and have the ability to produce zero or negative carbon power while interfacing with geology capable of CO2 and hydrogen storage. GTI Energy (GTIE) and team members Illinois State Geological Survey (ISGS), Mitsubishi Heavy Industries America (MHIA), Ameren Illinois, Hexagon Purus, and the Low Carbon Resources Initiative (LCRI) completed a Phase I Conceptual Study under contract DE-FE0032012 for Hydrogen Storage for Flexible Fossil Fuel Power Generation: Integration of Underground Hydrogen Storage with Gas Turbine. The Hydrogen Storage for Flexible Fossil Fuel Power Generation platform addresses the intermittent nature of the expanding use of Variable Renewable Energy (VRE) generation. The low cost of the electricity (COE) generated results in greater dispatch and more operation at higher power levels (higher efficiency), fewer short intervals, and fewer start/stop cycles. The reliable, resilient system can produce zero carbon power and store hydrogen. It will demonstrate hydrogen storage in geologic formations like those used in natural gas underground storage thus enabling large scale storage of hydrogen in sedimentary strata across the United States rather than in geographically restricted salt caverns. The Phase I study confirmed the system is feasible and generates power at lower cost than other low carbon approaches. The demonstration defines the pathway for broad commercial application and will accelerate the development of larger systems suitable for centralized utility scale electricity production. The study advanced the maturity of the H 2 storage-based system with flexible power generation by completing a Pre-FEED study (Phase II). The Pre-FEED focused on the selected Energy Farm on the University of Illinois Urbana-Champaign (UIUC) site that includes above ground and underground hydrogen storage, low-carbon hydrogen production (GTI’s Compact Hydrogen Generator, CHG) with underground CO2 sequestration, and a 40-MW class gas turbine. The Pre-FEED addressed the entire system and its interconnection to the natural gas and electric grid and mitigation of key risks, such as storage behavior, load-following, and system operation. During Phase 1 of the project, the team completed key tasks, which moved the entire demonstration project, specific components and approaches closer to commercialization. These Phase I Accomplishments include: Completing System Requirements Review; Completing System Layout and Modeling - Heat & Mass Balance and Process Flow Diagram; Completing modelling of 9 turbine performance cases; Evaluating rock strata for underground storage of hydrogen and sequestration of carbon dioxide; Completing initial modelling of underground storage of hydrogen and withdrawal with evaluation of loss and water production; Identifying roadable storage for above ground hydrogen storage; Identifying existing electrical infrastructure for receiving/delivering electricity; Identifying existing gas supply infrastructure for receiving natural gas; Document concept design/development plans in required reports. Conclusions: The 12-month Feasibility study in Phase I study was completed and confirmed the system is feasible and generates power at lower cost than other low carbon approaches and even lower cost than the reference NGCC plant without carbon capture when taking advantage of 45Q carbon credits. The study enabled the fidelity of the concept to be improved and allowed identification of the requirements for the system. Defining the individual system and component requirements was performed via the system requirements review with the whole team. These requirements were then incorporated into and iterated with our Heat & Mass Balance process model and process flow diagrams were generated to reflect the overall system. This information was then used to complete the TEA and show economic feasibility. Large scale non-salt geologic storage of hydrogen is an enabling technology for a hydrogen-fired turbine that can be retrofitted into large-scale electric generating units (EGU). Our demonstration will include 428 MWh or ~4 hours full load of hydrogen storage (above and underground). Carbon capture inherent to the CHG process can capture 90% CO 2 (with upgrades to >98%). This system provides a COE of 23% savings relative to an NGCC with a post combustion amine system. Our proposed storage system decouples carbon capture and hydrogen production from power production; therefore, we expect our proposed system’s efficiency and variable COE to be superior resulting in overall higher dispatch and reduced deep cycling. Our demonstration will be full to multi-day hydrogen storage and has the potential for longer (seasonal) duration commercially. The demonstration defines the pathway for broad commercial application and will accelerate the development of larger systems suitable for centralized utility scale electricity production.
Oxide dispersoid coherency of a ferritic-martensitic 12Cr oxide-dispersion-strengthened alloy under self-ion irradiation
Ferritic-martensitic oxide-dispersion-strengthened (ODS) alloy has shown excellent mechanical property and high radiation tolerance. However, the stability of dispersoids during displacive irradiation in the individual ferritic and martensitic phases is unclear. In this work, the correlation among dispersoid coherency, size, density, and matrix phase are studied in dual-phase 12Cr ODS after 100 peak displacements-per-atom (dpa) irradiation at 475°C, using 3.5 MeV Fe 2+ self-ions. The size and density changes of coherent and incoherent dispersoids were analyzed as a function of irradiation depth. The average dispersoid size decreased after irradiation in both phases, and the large incoherent dispersoids in the tempered martensite phase underwent a more dramatic change than those in the ferrite phase. The dispersoid density significantly increased in the ferrite phase within the irradiated region, mostly resulting in an increase in coherent dispersoid density. On the other hand, only a small change in density was observed in the tempered martensite phase for both coherent and incoherent dispersoids. This study shows that dispersoid evolution is dramatically different in ferrite and tempered martensite phases.
A One-Step Cone-Beam CT-Enabled Planning-to-Treatment Model for Palliative Radiotherapy-From Development to Implementation
Purpose: To develop a cone-beam computed tomography (CT)-enabled one-step simulation-to-treatment process for the treatment of bone metastases. Methods and Materials: A three-phase prospective study was conducted. Patients requiring palliative radiotherapy to the spine, mediastinum, or abdomen/pelvis suitable for treatment with simple beam geometry ({<=}2 beams) were accrued. Phase A established the accuracy of cone-beam CT images for the purpose of gross tumor target volume (GTV) definition. Phase B evaluated the feasibility of implementing the cone-beam CT-enabled planning process at the treatment unit. Phase C evaluated the online cone-beam CT-enabled process for the planning and treatment of patients requiring radiotherapy for bone metastases. Results: Eighty-four patients participated in this study. Phase A (n = 9) established the adequacy of cone-beam CT images for target definition. Phase B (n = 45) established the quality of treatment plans to be adequate for clinical implementation for bone metastases. When the process was applied clinically in bone metastases (Phase C), the degree of overlap between planning computed tomography (PCT) and cone-beam CT for GTV and between PCT and cone-beam CT for treatment field was 82% {+-} 11% and 97% {+-} 4%, respectively. The oncologist's decision to accept the plan under a time-pressured environment remained of high quality, with the cone-beam CT-generated treatment plan delivering at least 90% of the prescribed dose to 100% {+-} 0% of the cone-beam CT planning target volume (PTV). With the assumption that the PCT PTV is the gold-standard target, the cone-beam CT-generated treatment plan delivered at least 90% and at least 95% of dose to 98% {+-} 2% and 97% {+-} 5% of the PCT PTV, respectively. The mean time for the online planning and treatment process was 32.7 {+-} 4.0 minutes. Patient satisfaction was high, with a trend for superior satisfaction with the cone-beam CT-enabled process. Conclusions: The cone-beam CT-enabled palliative treatment process is feasible and is ready for clinical implementation for the treatment of bone metastases using simple beam geometry, providing a streamlined one-step process toward palliative radiotherapy.