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DOE OSTI2025

Challenge Problem 1: Preliminary Results of the Direct Numerical Simulation of Transient Flows

This report presents the first direct numerical simulations (DNS) of transient mixed convection in an idealized downcomer-like channel (Challenge Problem 1, Phase II). Using the GPU-accelerated NekRS solver, we modeled a sudden decay in driving pressure, mimicking loss-of-flow events, and tracked the resulting evolution of Reynolds number, boundary-layer structure, turbulence statistics, and heat-transfer metrics. Key findings include the systematic thickening and eventual asymmetry of velocity and thermal boundary layers under buoyant deceleration; minimal “memory” lag in Reynolds shear stress and TKE profiles when sampled at matching Re, yet clear shifts of peak locations toward the cooled wall; overshoots in transient eddy-viscosity and eddy-diffusivity (and corresponding sub-unity turbulent Prandtl numbers) on the cooled side; and a pronounced transient Nusselt-number enhancement driven by wall-temperature inertia and residual eddy mixing. These effects combined to offer a temporary cooling margin above steady-state predictions during reactor LOF transients. Future work will extend this work to a more complex “Case II” geometry (90° turn + lower plenum) and generate multi-Re/Pr datasets for data-driven turbulence closures.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

NASA NTRS2007

The Continuous Intercomparison of Radiation Codes (CIRC): Phase I Cases

CIRC aspires to be the successor to ICRCCM (Intercomparison of Radiation Codes in Climate Models). It is envisioned as an evolving and regularly updated reference source for GCM-type radiative transfer (RT) code evaluation with the principle goal to contribute in the improvement of RT parameterizations. CIRC is jointly endorsed by DOE's Atmospheric Radiation Measurement (ARM) program and the GEWEX Radiation Panel (GRP). CIRC's goal is to provide test cases for which GCM RT algorithms should be performing at their best, i.e, well characterized clear-sky and homogeneous, overcast cloudy cases. What distinguishes CIRC from previous intercomparisons is that its pool of cases is based on observed datasets. The bulk of atmospheric and surface input as well as radiative fluxes come from ARM observations as documented in the Broadband Heating Rate Profile (BBHRP) product. BBHRP also provides reference calculations from AER's RRTM RT algorithms that can be used to select the most optimal set of cases and to provide a first-order estimate of our ability to achieve radiative flux closure given the limitations in our knowledge of the atmospheric state.

Oreopoulos, Lazaros↗

DOE OSTI2021

Optimized Carbon Fiber Intermediate Development to Enable High-Volume Manufacturing of Lightweight Automotive Composites

The ongoing pursuit of improved fuel economy and reduced greenhouse gas emissions has resulted in sustained interest for lightweight materials technologies. In this context, carbon fiber composites have captured the imagination of automotive engineers due to the potential to achieve substantial mass reduction when compared to traditional steel construction. That stated, the use of carbon fiber composites in automotive has been limited for the most part to premium supercars and other derivative platforms. In these cases, manufacturing costs are less of an obstacle to implementation, and the performance benefits of carbon fiber have enabled production of structures offering more than 50% weight savings. In practice, translating these low-volume demonstrations onto high-volume vehicle platforms has remained challenging. This can be attributed to several factors, with the absence of suitable high throughput production methodologies being a key impediment. To date, structural, crash critical components have relied upon manufacturing techniques born out of the aerospace industry. This has created a disconnect between automotive production systems that are accustomed to manufacturing multiple parts per minute and the aerospace technologies that have cycle times in the order of hours. Consequently, the focus of this project is the development of manufacturing process technology for carbon fiber composites that can support a mainstream vehicle program at an assumed throughput of 100,000 vehicles per year. In practice, this translates to a part-to-part cycle time of less than 3 minutes. Project participation included contributions from a broad range of academic, industrial and national lab partners. The primary scope of work, being the development of new carbon fiber epoxy compounds that are stable at room temperature and suited to high throughput automated processing. For project management, the work streams were divided into six key areas, with the lead organization in parentheses. • Carbon fiber/epoxy materials formulation development and scale up (Dow) • Simulation of discontinuous near isotropic meso-structure intermediates (Purdue) • Simulation of mechanical performance of compression molded components (Purdue) • Meso-Scale morphological analysis and correlation with structural performance (UTK) • Paint and adhesion durability analysis (MSU) • Demonstrator part design, prototype production, and validation testing (Ford). The primary goal at the commencement of the project was development of a chopped carbon fiber sheet molding compound (SMC) that offered a three times improvement in tensile modulus over a comparable glass-based SMC. In addition to meeting mechanical performance targets, the resin kinetics were modified to achieve a processing cycle time of less than 3 minutes. Other critical-to-quality (CTQ) specifications were also stipulated to account for a broad range of materials and processing characteristics. To achieve the above, staff scientists at Dow Chemical created an extensive series of new epoxy blends for testing and validation. Throughout this development, a key challenge was attaining material performance goals without impacting processing behavior and paintability of finished components. The latter required a new internal mold release system being developed by Dow that was designed to complement the kinetics of the rapid cure epoxy. As a complement to work studies at the industrial partners, the teams from academia executed a series of analytical and experimental studies to investigate potential factors influencing CF-SMC performance. Unit cell models were developed to capture the meso-scale representations of the fiber matrix architecture. Results of this analysis and subsequent morphological investigations led to the design of a novel composite derivative comprising carbon fiber platelets embedded in an epoxy matrix; the platelet size and aspect ratio playing significant role in final composite properties. This approach was a departure from previous research in CF-SMC development whereby bulk filamentization or disassembly of the carbon fiber rovings had been considered the most effective means of achieving both fiber wet through and wet-out. As the course of the academia studies progressed, the aspect ratio of the fiber constituents was further optimized before finalizing material attributes and processing conditions. For the purposes of technology validation, the Ford team led a work stream devoted to the design, fabrication and testing of demonstration components. The carbon fiber SMC material has the potential to displace numerous stampings and castings on an automotive structure but ultimately vehicle closure applications were selected to showcase the abilities of the CF-SMC to achieve both mass reduction and business case for large complex structures. Using target properties established by the Dow staff scientists, the complete closure system for a full-size sedan decklid and a mid-size wagon liftgate were engineered. Prototypes for both applications were fabricated using production representative processing methods to allow for physical testing and performance validation of the CF-SMC structures. Following completion of a testing program that concluded with a FMVSS301 55 mph offset rear crash, the CF-SMC formulation was declared by the Ford team to have met all engineering requirements. To summarize, the joint development activities during this project led to significant technical breakthroughs and achievement of all milestones. The result was the development of a novel, tack-free carbon fiber molding compound that is suited to automated processing. This combined room temperature stability, fast cure kinetics, and internal mold release system facilitates cycle times that are conducive to high-volume production. The VORAFUSE M6400 successfully passed technology validation at Ford and is now eligible for consideration on future production commercial vehicle programs.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Is Clean Hydrogen Production a Good Fit for Questa? (Final Economic Impact Results) [Slides]

The Village of Questa, New Mexico is aiming to become a regional clean energy hub with robust and diverse employment opportunities for the local community supported by the energy sector and by other businesses inspired or attracted by abundant clean energy, outdoor recreation, and cultural opportunities. A coalition of stakeholders in the Village of Questa, comprising the Village, Kit Carson Electric Cooperative (KCEC), Questa Economic Development Fund, and Chevron, is exploring options to develop hydrogen production facilities as an opportunity to create jobs, provide reliable clean energy, and utilize former mine resources. Questa is home to a molybdenum mine owned by Chevron that closed in 2014. Several residents in Questa and surrounding communities lost their jobs when the mine closed and transitioned from active operations into environmental remediation. Although remediation efforts have been ongoing since 2014 and are expected to continue for at least 16 more years, the number of jobs with Chevron is much smaller now than it was before the closure. Between available workforce, brownfield land, and water rights formerly supporting mine operations but now in a transition period, there are considerable local resources that could be directed toward clean energy generation. Questa's electricity supply is already 100% solar during daylight hours thanks to Kit Carson Electric Cooperative's (KCEC's) strategic decision-making and partnering over the last decade. Now, Questa, KCEC, and Chevron are exploring the potential costs and benefits of siting an electrolytic hydrogen production facility and additional solar photovoltaic (PV) capacity in Questa to further advance the region's clean energy economy. In this report, we estimated the potential economic impacts (i.e., jobs, value added, gross output, tax revenue) of constructing and operating a combined hydrogen (32 MW polymer electrolyte membrane electrolizer + 7.5 MW fuel cell) and solar facility (22.5 MW) in the Village of Questa, as well as the resulting economic spillovers to Taos County and the state of New Mexico. We employ an input-output model that leverages IMPLAN's economic data for the region complemented by construction and operating expenses estimated by NREL and feedback from the local coalition to evaluate the direct, indirect and induced effects of the project construction (transient impacts) and operation (more permanent impacts). Based on the area's average trade profile, feedback from the coalition and current market conditions, these projects are expected to support 487 full-time equivalent jobs during construction, generating $\$24$ million in income for those workers and $\$82$ million in local economic activity in the state. Of those jobs, 106 are expected to be construction sector jobs. These investments are also estimated to add $\$36.5$ million to New Mexico's gross state product (GSP). In the Village of Questa, we estimate 16 jobs will be supported in construction and transportation industries, generating $\$0.9$ million in earnings. In Taos County, the construction phase is expected to support 285 jobs primarily in construction and professional services, while manufacturing jobs dominate the results for the Rest of New Mexico. The Village is also estimated to receive $\$0.9$ million in tax revenue from the construction phase alone. Once in operation, the project continues to impact the state and Questa. Around 20 jobs (full-time equivalent for each year of operation) are supported across New Mexico, with approximately 11 directly employed in Questa by both facilities. The total annual local economic activity supported by ongoing operations is just over $\$1.3$ million/yr, generating $\$1.6$ million/yr in additional income in the state. Annual operations are estimated to add $\$2.1$ million to the state's GSP. The Village is expected to receive around $\$43,000$/yr in tax revenue. Impacts vary significantly depending on which businesses are supplying materials, equipment and services, and where construction workers reside. Choosing local suppliers will most benefit Questa and the New Mexico economy, adding up to 500 jobs during construction and 13 long-term jobs. Local and state governments may consider ways to incentivize local businesses in order to maximize economic benefits.

08 HYDROGEN↗

DOE OSTI2024

Is Clean Hydrogen Production a Good Fit for Questa? Final Economic Impact Results

08 HYDROGEN↗

NASA NTRS1994

Dynamics of three-dimensional plasma clouds with coupling to the background ionosphere

A three-dimensional, time-dependent model with a two-grid system was developed to study the expansion of a plasma cloud in the F region and topside ionosphere. The model maintains an adequate resolution for the released cloud motion and its interaction with the immediate environment, and it includes the effect due to the coupling with the distant part of the ionosphere (i.e., E region). Simulations were performed using realistic background ionospheric density profiles in both the E and F regions. The results show that the cloud coupling to the underlying E region affects the perpendicular cloud motion the most. The distant coupling acts to reduce the perturbation potential and perpendicular velocity and delays or eliminates the striations. These simulation results are consistent with simple analytical approximations. The simulation results also show that the distant coupling has a very small effect on 'localized' phenomena, such as the cloud expansion along the B RIGHT ARROW field and the electrostatic snowplow. The cloud-induced electric potential is attenuated in the lower E region. The electrons flow along the B RIGHT ARROW field, carrying the current to the E region and back to the cloud. The current closure is demonstrated in three dimensions for the first time for such a problem. The perpendicular current flowing through the plasma cloud is closed by the field-aligned electron current and the background perpendicular (mainly Pedersen) current in both the E and F regions. The 'image cloud' formation in t he E region is also clearly demonstrated. The variation of the density change in the 'image cloud' along the B RIGHT ARROW field and the features of the image cloud are shown.

Ma, T.-Z.↗

NASA NTRS1995

Aerodynamic Performance and Flow-Field Characteristics of Two Waverider-Derived Hypersonic Cruise Configurations

The component integration of a class of hypersonic high-lift configurations known as waveriders into hypersonic cruise vehicles was evaluated. A wind-tunnel model was developed which integrates realistic vehicle components with two waverider shapes, referred to as the straight-wing and cranked-wing shapes. Both shapes were conical-flow-derived waveriders for a design Mach number of 4.0. Experimental data and limited computational fluid dynamics (CFD) predictions were obtained over a Mach number range of 1.6 to 4.63 at a Reynolds number of 2.0 x 10(exp 6) per foot. The CFD predictions and flow visualization data confirmed the shock attachment characteristics of the baseline waverider shapes and illustrated the waverider flow-field properties. Experimental data showed that no significant performance degradations, in terms of maximum lift-to-drag ratios, occur at off-design Mach numbers for the waverider shapes and the integrated configurations. A comparison of the fully-integrated waverider vehicles to the baseline shapes showed that the performance was significantly degraded when all of the components were added to the waveriders, with the most significant degradation resulting from aftbody closure and the addition of control surfaces. Both fully-integrated configurations were longitudinally unstable over the Mach number range studied with the selected center of gravity location and for unpowered conditions. The cranked-wing configuration provided better lateral-directional stability characteristics than the straight-wing configuration.

Cockrell, Charles E., Jr.↗

DOE OSTI2020

Conserving Land–Atmosphere Synthesis Suite (CLASS)

Accurate estimates of terrestrial water and energy cycle components are needed to better understand climate processes and improve models’ ability to simulate future change. Various observational estimates are available for the individual budget terms; however, these typically show inconsistencies when combined in a budget. In this work, a Conserving Land–Atmosphere Synthesis Suite (CLASS) of estimates of simultaneously balanced surface water and energy budget components is developed. Individual CLASS variable datasets, where possible, 1) combine a range of existing variable product estimates, and hence overcome the limitations of estimates from a single source; 2) are observationally constrained with in situ measurements; 3) have uncertainty estimates that are consistent with their agreement with in situ observations; and 4) are consistent with each other by being able to solve the water and energy budgets simultaneously. First, available datasets of a budget variable are merged by implementing a weighting method that accounts both for the ability of datasets to match in situ measurements and the error covariance between datasets. Then, the budget terms are adjusted by applying an objective variational data assimilation technique (DAT) that enforces the simultaneous closure of the surface water and energy budgets linked through the equivalence of evapotranspiration and latent heat. Comparing component estimates before and after applying the DAT against in situ measurements of energy fluxes and streamflow showed that modified estimates agree better with in situ observations across various metrics, but also revealed some inconsistencies between water budget terms in June over the higher latitudes.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS2001

A Comparison of Cumulus Parameterizations in Idealized Sea-Breeze Simulations

Four cumulus parameterizations in the Penn State-NCAR model MM5 are compared in idealized sea-breeze simulations, with the aim of discovering why they work as they do. The most realistic results appear to be those using the Kain-Fritsch scheme. Rainfall is significantly delayed with the Betts-Miller-Janjic scheme, due to the method of computing the reference sounding. This method can be corrected, but downdrafts should be added in a physically realistic manner. Even without downdrafts, a corrected version of the BMJ scheme produces nearly the same timing and location of deep convection as the KF scheme, despite the very different physics. In order to simulate the correct timing of the rainfall, a minimum amount of mass is required in the layer that is the source of a parameterized updraft. The Grell parameterization, in the present simulation, always derives the updraft from the top of the mixed layer, where vertical advection predominates over horizontal advection in increasing the moist static energy. This makes the application of the quasi-equilibrium closure more correct than it would be if the updrafts were always derived from the most unstable layer, but it evades the question of whether or not horizontal advection generates instability. Using different physics, the parameterizations produce significantly different cloud-top heights.

Cohen, Charles↗

DOE OSTI2025

Conceptual Model Testing Related to SDU 6 Drainwell Observations

From its inception in the early 1950s through the end of the Cold War in the early 1990s, the Savannah River Site (SRS) produced nuclear materials for national defense in five reactors. Additionally, irradiated reactor fuel and target tubes were dissolved in nitric acid to recover plutonium and uranium using the PUREX (Plutonium Uranium Reduction EXtraction) process. Liquid waste from these chemical separations processes was then stored onsite in 51 underground tanks. Eight waste storage tanks have been operationally closed (i.e. cleaned and grouted) and the remaining tanks hold a mixture of liquids, insoluble solids, and precipitated salts (SRMC-LWP-2022-00001), the latter generated by evaporating water from the liquid waste. Waste is currently being retrieved from tanks and separated into 1) high-radioactivity, low-volume, and 2) low-radioactivity, high-volume components, principally through the Salt Waste Processing Facility (SWPF) (SRMC-LWP-2023-00001). The former waste stream is vitrified in the Defense Waste Processing Facility (DWPF), stored onsite, and destined for offsite disposal in a deep geologic repository. The latter stream is mixed with dry cementitious materials in the Saltstone Production Facility (SPF) and the wet slurry placed in onsite Saltstone Disposal Units (SDUs) within the Saltstone Disposal Facility (SDF), where it hardens into a cement waste form termed saltstone. A low-infiltration surface cover system will be placed over the SDF at closure, where SDUs will then be in the subsurface post-closure (SRR-CWDA-2019-00001).

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

NASA NTRSDate not supplied

Safety Culture at the World’s Premier Multi-User Spaceport

NASA’s Agency-wide Safety Culture is implemented at the Kennedy Space Center (KSC) using a unique strategy due an unparalleled approach in making human spaceflight history. Kennedy Space Center, the world’s premier multi-user spaceport, enables U.S. government and commercial space access, while providing the world a resource to allow the exploration of and the ability to work in space. A consistently healthy safety culture at KSC is imperative for mission success: desired achievements, protection of space flight hardware, and ultimately, the preservation of human life requires the support of a healthy safety culture. Emphasis on the NASA Agency-wide development of Safety Culture began with the conception of the NASA Agency Safety Culture Working Group. After the devastating loss of life and mission of the Space Shuttle Colombia, a broken safety culture was identified as an organizational cause by the Columbia Accident Investigation Board Report. Thus, the Agency Safety Culture Working Group was developed in 2009 to assess the status of the Agency’s Safety Culture, while addressing safety culture concerns at the NASA Center-level. A Five-factor model was developed to serve as the guiding principles for Safety Culture: 1) Reporting Culture, 2) Just Culture, 3) Flexible Culture, 4) Learning Culture, and 5) Engaged Culture. These five factors are included in the NASA Safety Culture logo, which was intentionally designed as a DNA double helix to prompt the permeation of safety into day-to-day work. KSC specifically implements the NASA Agency-wide Safety Culture principles in a tailored approach that is relevant to the diversity of work being performed. An emphasis is placed on the implementation to include safety at home, not exclusively at work. This emphasis is a KSC-specific element that has been intentionally added to promote a closed loop Safety Culture. To advertise the safety culture, various safety and health events are held throughout the calendar year, providing innovative speakers and engaging activities, while also promoting a wide range of curated safety initiatives. Development and continuous improvement of the KSC safety tracking database, allows for advanced tracking-to-closure, along with providing data sets used to identify areas of emphasis. Other safety initiatives rely solely on employee participation, such as the photo challenges; participants are encouraged to identify and capture themselves, coworkers, or family members participating in safe or healthy activities to share with others within the Center and at Agency levels. Fabrication of exclusive videos and graphics are utilized to advertise and inform employee of safety initiatives, upcoming safety events, and general dispersion of safety information. In addition, an anonymous Agency-wide Safety Culture Survey is advertised, administered, and analyzed at Kennedy Space Center, with the purpose of receiving basic feedback on Safety Culture perceptions to help prevent future incidents from occurring. Through these briefly identified means, and many other forms of employee engagement, Kennedy Space Center aims to maintain safety in the forefront, while creating an environment where everyone trusts that safety is a priority.

Larrin E. Moody↗

DOE OSTI2026

Optical transparency of LiF (100) shock compressed to ∼360 GPa

High-purity [100] lithium fluoride (LiF) is the most widely used optical window in dynamic compression experiments due to its wide bandgap and well-characterized mechanical response. Recent plate-impact experiments established the [100] LiF Hugoniot to ∼230 GPa and demonstrated shock-induced melting onset at 182 GPa with complete melting by 195 GPa; theoretical models predict LiF optical transparency to nearly 900 GPa. To experimentally examine the optical transparency of [100] LiF at higher pressures and in the liquid state, laser-driven shock experiments were performed at peak stresses ranging from 223 to 363 GPa. Optical response was examined by measuring the particle velocity histories at the Kapton/LiF interface using laser interferometry at 532 and 1550 nm wavelengths; in-material particle velocities were obtained using established refractive-index corrections. Continuous photonic Doppler velocimetry fringes were observed across the entire stress range, demonstrating that LiF remains transparent to 1550 nm light throughout the multi-megabar regime investigated. At 532 nm, fringe visibility depended on the reflector coating: aluminum mirrors provided signals to ∼235 GPa, while gold mirrors extended this limit to 270.5 GPa, indicating that the shorter-wavelength response is likely sensitive to experimental configuration rather than to the loss of LiF transparency. Continued optical transparency to at least 360 GPa indicates that shock-melted LiF does not display bandgap closure over the stress range explored. Furthermore, these results provide direct experimental constraints on the high-pressure optical response and establish LiF (100) as a robust optical window material for laser-driven dynamic compression experiments approaching 400 GPa.

Renganathan, P. [Argonne National Laboratory (ANL)↗

DOE OSTI2021

Stressors Reveal Ecosystems' Hidden Characteristics

Abstract Vegetation responds dynamically to local microclimates at both short and long time scales via mechanisms ranging from physiological behaviors, such as stomatal closure, to acclimation and adaptation. These responses influence the carbon, water, and energy cycles directly and are therefore crucial to understanding and predicting Earth system responses to a changing climate. Several recent studies have demonstrated that differences in microclimate can induce structural and functional acclimations, and potentially adaptations, within the same ecosystem. Such microclimate divergence can be caused by variability in slopes, disturbance history, or even localized resource availability. Ecosystem stressors such as low soil water availability, limited photoperiod, or high vapor pressure deficit have been shown to reveal the large impact of the subtle differences within these systems such as the number of sun versus shade leaves or differences in whole‐plant water acquisition and use. These findings highlight the linkages between plant canopy structure and ecosystem function, alongside the need for comprehensive analyses of vegetation within the broader context of its environment. This commentary addresses some of the key implications of ecosystem stress responses and accompanying acclimations across three ecosystem types for ecosystem ecology, plant physiology, ecohydrology and trait‐based modeling of vegetation‐climate dynamics.

Matheny, Ashley M.↗

NASA NTRSDate not supplied

Assessing the Variability of Radiation, Water and Energy in the Deep Tropics Over the Last 3 Decades

Global surface energy closure and its variability depends heavily upon the surface radiative energy budget in the deep tropics. A key process observed is the change in convection regimes from disorganized convection to organized deep convection. During these periods an imbalance is observed between energy and water fluxes in terms of energy closure in some atmospheric reanalysis systems, implying that processes are not simulated well. A recent paper by Hsaio et al (2023, pre-published version) found that the transition process has wind shear and longwave cloud radiative feedback signatures. In this presentation, we assess the surface radiative budget in the deep tropics by comparing multiple data products (GEWEX SRB Rel4IP, CERES Ed4.1, ISSCP FH, etc.) and describing the variability across the deep tropics for the period from 1988 to near present. We assess this variability of the radiative flux anomalies (including the net TOA, surface and the atmospheric divergence fluxes) against water vapor divergence, cloud properties (include ISCCP “Weather States, Tselioudis et al. 2021) and larger scale wind shear. We include further analysis contrasting 6 key tropical oceanic regions (Indian Ocean east and west, tropical western, central and eastern Pacific Ocean, and Tropical Atlantic Ocean) and the sensitivity of the fluxes as a function of fluctuations in cloud types in response to various larger scale atmospheric processes (e.g. El Niño, Indian Ocean Dipole). These are contrasted against the modeled radiative fluxes from ERA-5 and MERRA-2. Ocean buoy measurements of radiative fluxes are utilized to help assess data radiative flux uncertainty over the nearly 40 year period. In general, the variability for overlap periods of these various data products agrees well, but there are significant differences in the net fluxes that vary according to the rendering of surface, atmospheric, aerosol and cloud properties. We conclude with recommendations for continuing work.

Radiation budget↗

DOE OSTI2022

The Role of Methylaryl Radicals in the Growth of Polycyclic Aromatic Hydrocarbons: The Formation of Five-Membered Rings

The regions of the C 13 H 11 potential energy surface (PES) related to the unimolecular isomerization and decomposition of the 1-methylbiphenylyl radical and accessed by the 1-/2-methylnaphthyl + C 2 H 2 reactions have been explored by ab initio G3(MP2,CC)//B3LYP/6-311G(d,p) calculations. The kinetics of these reactions relevant to the growth of polycyclic aromatic hydrocarbons (PAH) under high-temperature conditions in circumstellar envelopes and in combustion flames has been studied employing the RRKM-Master Equation approach. The unimolecular reaction of 1-methylbiphenylyl proceeding via a five-membered ring closure followed by H elimination is predicted to be very fast, on a submicrosecond scale above 1000 K and to result in the formation of an embedded five-membered ring in the 9H-fluorene product. The 1-/2-methylnaphthyl + C 2 H 2 reaction mechanism involves acetylene addition to the radical on the methylene group followed by a six- or five-membered ring closure and aromatization via an H atom loss. Despite of the complexity of the C 13 H 11 PES, these straightforward pathways are dominant in the high-temperature regime (above ~1000 K), with the prevailing products being phenalene, with a significant contribution of 1H-cyclopenta(a)naphthalene, for 1-methylnaphthyl + C 2 H 2 , and 1H-cyclopenta(b)naphthalene and 3H-cyclopenta(a)naphthalene, for 2-methylnaphthyl + C 2 H 2 . The methylnaphthyl reactions with acetylene represent a clean source of the three-ring PAHs, but they are relatively slow owing to the high entrance barriers of ~10 kcal/mol, with the rate constants of about an order of magnitude lower as compared to those for naphthyl + allene and σ-aryl + C 2 H 2 . Here, the 1-methylnaphthyl + C 2 H 2 and 2-methylnaphthyl + C 2 H 2 reactions represent prototypes for PAH growth by an extra six- and five-membered ring on a zigzag edge or a corner of PAH and the generated modified Arrhenius expressions are recommended for kinetic modeling of PAH expansion by the mechanism of acetylene addition to methylaryl radicals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Colloid-Facilitated Actinide Transport in a Cementitious-Impacted SRS Groundwater

The objective of this report is to provide a literature review relevant to the question of whether colloid facilitated transport of plutonium is enhanced in a cementitious groundwater system on the Savannah River Site (SRS). Contaminant transport is commonly described as taking place in a system with a mobile aqueous phase and an immobile solid phase. There has been an increasing awareness of a third phase, a mobile solid phase, also referred to as a mobile colloidal phase. Mobile colloids consist of organic and/or inorganic submicron-particles that move with groundwater flow. When radionuclides are associated with the mobile colloids, the net effect is that radionuclides can move faster through the subsurface system than would be predicted by transport models that do not include mobile colloids. It is important to distinguish between subsurface colloids and subsurface mobile colloids. The subsurface environment includes an enormous reservoir of colloids, but only a tiny fraction, if any, are mobile. Mobile colloid formation is commonly described as involving a three-step process: genesis, stabilization, and transport. It was concluded that there is a strong likelihood that submicron colloids of plutonium exist near the source term, (i.e., the genesis step is likely completed). While such particles have not been directly detected, it is highly likely that plutonium could either attach to submicron particles in the sediment or that submicron plutonium fragments exist at the source. However, the tendency for these plutonium colloids to move in the SRS subsurface is extremely low, especially in engineered cementitious environments where the ionic strength of the solution and the elevated concentrations of divalent cations greatly curtails colloid suspension stability (i.e., the stabilization step is likely not completed). Together these data strongly indicate that plutonium-bearing colloids would likely exist in the near field of a tank closure facility, but the colloids would be unlikely to be mobile, thereby providing a vector for enhanced transport. Under cementitious leachate impacted groundwater conditions, it is reasonable to assume plutonium transport occurs primarily as a two-phase system, a mobile aqueous phase and an immobile solid phase.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2022

Verification and validation of the Alternative Nonlinear Two-phase Subchannel (ANTS) code

The Alternative Nonlinear Two-phase Subchannel solver (ANTS) code was written to provide a fast-running, steady-state, pin-resolved modeling and simulation tool for analysis of common boiling water reactor (BWR) geometry and common operating conditions. ANTS has been integrated into the Virtual Environment for Reactor Application (VERA) core simulator software, where it can be used to provide a thermal/hydraulic (T/H) subchannel solution that is then used to provide neutronic feedback as well as perform the fuel depletion and temperature solution. Herein, this paper presents the rigorous analysis performed on the ANTS code, which includes both code and solution verification testing, benchmarking with the existing two-phase subchannel capability in VERA, CTF, and validation testing using popular two-phase experiments such as PWR Sub-channel and Bundle Tests (PSBT), BWR Full-size Fine-mesh Bundle Tests (BFBT), Risø, and FRIGG. This assessment was used to qualify ANTS for its intended applications before its use for core-scale, multiphysics BWR simulations. In general, it was found that agreement with experimental data was good; errors were within the range of experimental data uncertainty. Furthermore, code and solution verification confirmed that the governing equations and the most important closure terms were correctly implemented and behaving as expected.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2022

Modelling general-relativistic plasmas with collisionless moments and dissipative two-fluid magnetohydrodynamics

ABSTRACT Relativistic plasmas are central to the study of black hole accretion, jet physics, neutron star mergers, and compact object magnetospheres. Despite the need to accurately capture the dynamics of these plasmas and the implications for relativistic transients, their fluid modelling is typically done using a number of (overly) simplifying assumptions, which do not hold in general. This is especially true when the mean free path in the plasma is large compared to the system size, and kinetic effects start to become important. Going beyond common approaches used in the literature, we describe a fully relativistic covariant 14-moment based two-fluid system appropriate for the study of electron–ion or electron–positron plasmas. This generalized Israel-Stewart-like system of equations of motion is obtained directly from the relativistic Boltzmann–Vlasov equation. This new formulation can account for non-ideal effects, such as anisotropic pressures and heat fluxes, not present in previous formulations of two-fluid magnetohydrodynamics. We show that a relativistic two-fluid plasma can be recast as a single fluid coupled to electromagnetic fields with (potentially large) out-of-equilibrium corrections. We keep all electron degrees of freedom, which provide self-consistent evolution equations for electron temperature and momentum. The out-of-equilibrium corrections take the form of a collisional 14-moment closure previously described in the context of viscous single fluids. The equations outlined in this paper are able to capture the full two-fluid character of collisionless plasmas found in black hole accretion and flaring processes around compact objects, as well Braginskii-like two-fluid magnetohydrodynamics applicable to weakly collisional plasmas inside accretion discs.

79 ASTRONOMY AND ASTROPHYSICS↗