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At least 1,009 records · Page 56

Situationally Driven Local Navigation for Mobile Robots

For mobile robots to autonomously accommodate dynamically changing navigation tasks in a goal-directed fashion, they must employ navigation plans. Any such plan must provide for the robot's immediate and continuous need for guidance while remaining highly flexible in order to avoid costly computation each time the robot's perception of the world changes. Due to the world's uncertainties, creation and maintenance of navigation plans cannot involve arbitrarily complex processes, as the robot's perception of the world will be in constant flux, requiring modifications to be made quickly if they are to be of any use. This work introduces navigation templates (NaT's) which are building blocks for the construction and maintenance of rough navigation plans which capture the relationship that objects in the world have to the current navigation task. By encoding only the critical relationship between the objects in the world and the navigation task, a NaT-based navigation plan is highly flexible; allowing new constraints to be quickly incorporated into the plan and existing constraints to be updated or deleted from the plan. To satisfy the robot's need for immediate local guidance, the NaT's forming the current navigation plan are passed to a transformation function. The transformation function analyzes the plan with respect to the robot's current location to quickly determine (a few times a second) the locally preferred direction of travel. This dissertation presents NaT's and the transformation function as well as the needed support systems to demonstrate the usefulness of the technique for controlling the actions of a mobile robot operating in an uncertain world.

Slack, Marc Glenn↗

Integrated Multiscale Modeling of Molecular Computing Devices

The main bottleneck in modeling transport in molecular devices is to develop the correct formulation of the problem and efficient algorithms for analyzing the electronic structure and dynamics using, for example, the time-dependent density functional theory. We have divided this task into several steps. The first step is to developing the right mathematical formulation and numerical algorithms for analyzing the electronic structure using density functional theory. The second step is to study time-dependent density functional theory, particularly the far-field boundary conditions. The third step is to study electronic transport in molecular devices. We are now at the end of the first step. Under DOE support, we have made subtantial progress in developing linear scaling and sub-linear scaling algorithms for electronic structure analysis. Although there has been a huge amount of effort in the past on developing linear scaling algorithms, most of the algorithms developed suffer from the lack of robustness and controllable accuracy. We have made the following progress: (1) We have analyzed thoroughly the localization properties of the wave-functions. We have developed a clear understanding of the physical as well as mathematical origin of the decay properties. One important conclusion is that even for metals, one can choose wavefunctions that decay faster than any algebraic power. (2) We have developed algorithms that make use of these localization properties. Our algorithms are based on non-orthogonal formulations of the density functional theory. Our key contribution is to add a localization step into the algorithm. The addition of this localization step makes the algorithm quite robust and much more accurate. Moreover, we can control the accuracy of these algorithms by changing the numerical parameters. (3) We have considerably improved the Fermi operator expansion (FOE) approach. Through pole expansion, we have developed the optimal scaling FOE algorithm.

99 GENERAL AND MISCELLANEOUS↗

Numerical Study of Combustor-Turbine Interactions Considering a Two-Stage High-Pressure Turbine

In this study, preliminary results are presented from the Open National Combustion Code (OpenNCC) applied to the two-stage high-pressure turbine (HTP) from the energy efficient engine (E3) program. Although the combustor is designed for efficient fuel–air mixing and a relatively uniform exit temperature profile, temporal and spatial variation in combustor exit conditions inevitably lead to hot-streaks in the HPT. These hot streaks can cause local hot spots on the HPT blade surfaces that reduce blade life. To improve understanding of these effects and the overall design of combustor and HPT, we are developing a fully-coupled combustor-turbine computational fluid dynamics (CFD) capability. Previous work has simulated the E3 combustor at the simulated Sea-Level Take-off (SLTO) condition (P41 = 2.4 [atm]) with and without the first-stage HPT stator included. This work addresses HPT simulations using inflow conditions based on previous simulation results of the E3 combustor, as well as investigating the effects of spatial and temporal temperature non-uniformity of the combustor-exit flow on the HPT performance for a more realistic SLTO (P41 = 27.4 [atm])). First, we analyze existing results from the combustor and the HPT 1st-stage stator simulation, where the unsteady hot gas coming out of the combustor exit travels between the stationary stators and then directly exits the computational domain (i.e., no effect from the rotors). Second, we simulate the HPT including the 1st and 2nd stage stators and rotors with the time-averaged, spatially-nonuniform inflow to the HPT taken from the combustor (with HPT 1st-stage stators) solution. Differences in simulations results for the flow field in the 1st-stage stator region are presented. The results of these two simulations (combustor and HPT simulated in a sequential manner) will be compared to a fully-coupled EEE combustor/HPT simulation to understand the impacts of fully-coupled simulations on combustor and HPT performance for two different operating conditions.

LES↗

Adaptive simulations enable computational design of electron beam processing of nanomaterials with supersonic micro-jet precursor

Focused Electron Beam Induced Processing (FEBIP) is a powerful tool for the “direct-write” of nanomaterials with the possibility of atomistic control on suspended 2D material substrates. FEBIP capabilities have been significantly expanded by using a localized jet-based delivery of precursors, and especially when a thermally energized supersonic micro-jet enhances the delivery of mass flux along with controlling the far-from-equilibrium thermodynamic state of adsorbed adatoms. The possibilities of growing nanomaterials with “dialed-in” composition with ultra-high growth rates and aspect ratios up to 100:1 have been demonstrated using the supersonic micro-jet-FEBIP. Bringing this scientific discovery to the level of maturity required for practical applications in additive nanomanufacturing requires simulation tools that are capable of capturing the complex flow physics of micro-jet-substrate interactions that bridge a wide range of flow regimes from the high-density gas micro-jet expanding into the vacuum environment of FEBIP. To address this significant computational challenge, a new approach has been developed and described in this work for a multiscale adaptive DSMC (Direct Simulation Monte Carlo) algorithm to predict the micro-jet gas dynamics in an FEBIP environment, spanning the full range of flow regimes from low Knudsen (Kn) number O(0.01) continuum flow to high Kn of O(10) for the molecular flow within a unified computational framework. Here, the fundamental principles of the adaptive DSMC algorithm are described, its viability as a DSMC technique is demonstrated, and computational improvements for the benchmark cases are discussed in the context of advancing 3D nanofabrication with FEBIP. Ultimately, combining the first principle simulations via adaptive DSMC with the complementary experimental data will enable the creation of the powerful CAD tools for in silico design and optimal operation of micro-jet-FEBIP.

36 MATERIALS SCIENCE↗

Synoptic Mapping of Chemical Composition, Thermal Structure, and Air Motion from UARS Observations

An operational mapping algorithm was developed to process measurements of individual species observed by different satellite instruments on board UARS. Based on Fast Fourier Synoptic Mapping (FFSM), the algorithm accounts for the precessing orbit of UARS, the error of individual instruments, and gaps associated with instrument duty cycle and the satellite yaw maneuver. It provides synoptic structure and evolution on periods as short as 1 day, derived collectively from all observations of an individual species. The algorithm was applied to synoptically map temperature, thickness, and several chemical constituents observed by the instruments: MLS, CLAES, ISAMS, and HALOE. Each field variable observed by these instruments was mapped twice-daily in continuous global time series several months long. Mapped behavior produced via FFSM was compared against standard archived products generated via Kalman filtering. The standard map products reveal similar behavior, but are limited to features of larger scale. Tracer structure that develops through flow deformation and attending transport is therefore represented in those products more coarsely, eventually being sheared down to scales that are no longer represented properly. The synoptic time series also reveal a diurnal cycle for several of the constituents, one that emerges clearly in their space-time spectra. The zonal and meridional structure of diurnal variability was mapped by filtering the space-time spectrum, an intermediate product of FFSM, to those scales resolved by the UARS sampling. Geographical variations of the diurnal cycle have also been evaluated in its seasonal-mean structure by compositing distributions at individual local times. Both were compared to diurnal variations in chemical models and in dynamical models that account for transport by the diurnal tide. Diurnal variations were found to introduce spurious behavior into the archived products generated via Kalman filtering, behavior that is misrepresented in those synoptic time series. Aliasing by under-sampled diurnal variations introduces a bias into the time-mean structure of archived products. That systematic error is manifested as anomalous wave structure in the time-mean fields. By contrast, synoptic time series generated via FFSM faithfully represent such behavior as varying diurnally, so it does not corrupt time-mean structure. Tracer structure mapped via the above algorithm was being applied to determine the Brewer-Dobson circulation of the stratosphere through Lagrangian considerations. Preliminary results are encouraging: They reveal diabatic ascent in the tropics, balanced by diabatic descent over the winter hemisphere. This Lagrangian description of transport derived from UARS tracer measurements would be potentially valuable for diagnosing interannual changes of transport, specifically, in relation to interannual changes of total ozone. Regrettably, support was reduced to 50% of the approved funding level, leaving this component incomplete.

Salby, Murry L.↗

Numerical Study of Combustor-Turbine Interactions Considering a Two-Stage High-Pressure Turbine

In this study, preliminary results are presented from the Open National Combustion Code (OpenNCC) applied to the two-stage high-pressure turbine (HTP) from the energy efficient engine (E3) program. Although the combustor is designed for efficient fuel–air mixing and a relatively uniform exit temperature profile, temporal and spatial variation in combustor exit conditions inevitably lead to hot-streaks in the HPT. These hot streaks can cause local hot spots on the HPT blade surfaces that reduce blade life. To improve understanding of these effects and the overall design of combustor and HPT, we are developing a fully-coupled combustor-turbine computational fluid dynamics (CFD) capability. Previous work has simulated the E^3 combustor at the simulated Sea-Level Take-off (SLTO) condition (P(41) = 2.4 [atm]) with and without the first-stage HPT stator included. This work addresses HPT simulations using inflow conditions based on previous simulation results of the E^3 combustor, as well as investigating the effects of spatial and temporal temperature non-uniformity of the combustor-exit flow on the HPT performance for a more realistic SLTO (P(41) = 27.4 [atm])). First, we analyze existing results from the combustor and the HPT 1st-stage stator simulation, where the unsteady hot gas coming out of the combustor exit travels between the stationary stators and then directly exits the computational domain (i.e., no effect from the rotors). Second, we simulate the HPT including the 1st and 2nd stage stators and rotors with the time-averaged, spatially-nonuniform inflow to the HPT taken from the combustor (with HPT 1st-stage stators) solution. Differences in simulations results for the flow field in the 1st-stage stator region are presented. The results of these two simulations (combustor and HPT simulated in a sequential manner) will be compared to a fully-coupled EEE combustor/HPT simulation to understand the impacts of fully-coupled simulations on combustor and HPT performance for two different operating conditions.

LES↗

Does Nitric Acid Dissociate at the Aqueous Solution Surface?

Nitric acid is a prevalent component of atmospheric aerosols, and the extent of nitric acid dissociation at aqueous interfaces is relevant to its role in heterogeneous atmospheric chemistry. Several experimental and theoretical studies have suggested that the extent of dissociation of nitric acid near aqueous interfaces is less than in bulk solution. Here, dissociation of HNO3 at the surface of aqueous nitric acid is quantified using X-ray photoelectron spectroscopy of the nitrogen local electronic structure. The relative amounts of undissociated HNO3(aq) and dissociated NO3-(aq) are identified by the distinguishable N1s core-level photoelectron spectra of the two species, and we determine the degree of dissociation, αint, in the interface (the first ~3 layers of solution) as a function of HNO3 concentration. Our measurements show that dissociation is decreased by approximately 20% near the solution interface compared with bulk, and furthermore that dissociation occurs even in the top-most solution layer. The experimental results are supported by first-principles MD simulations, which show that hydrogen-bonds between HNO3 and water molecules at the solution surface stabilize the molecular form at low concentration, in analogy to the stabilization of molecular HNO3 that occurs in bulk solution at high concentration. This work was supported by the U.S. Department of Energy's (DOE) Office of Basic Energy Sciences, Chemical Sciences program. The Pacific Northwest National Laboratory is operated by Battelle for DOE.

54 ENVIRONMENTAL SCIENCES↗

Preliminary Thermal-Hydraulic Analysis of the UTA–2 Subcritical Linear Accelerator–Driven System

The National Nuclear Security Administration’s mission includes establishing a reliable supply of 99 Mo without highly enriched uranium. Oak Ridge National Laboratory (ORNL) supports this objective through collaborative research and development with industrial partners. Niowave Inc., a current partner, is currently designing a subcritical linear accelerator-driven system (ADS) and preparing for the US Nuclear Regulatory Commission’s licensing process. Niowave’s system has the potential to efficiently supply medical radioisotopes. The technology includes a superconducting electron accelerator and a pile of both natural and low-enriched uranium (LEU) targets. The process fissions uranium and many valuable isotopes can then be extracted from the targets. Niowave is currently iterating through conceptual and detailed design processes for several system sizes. This report discusses UTA–2, which is at the demonstration stage. UTA–2 will validate numerical modeling results with experimental measurements before progressing to the detailed design of UTA–3, the commercial-sized ADS. The thermal-hydraulic behavior of the UTA–2 core design was numerically investigated using STAR-CCM+, as described in this report. STAR-CCM+, a state-of-the-art computational fluid dynamics (CFD) software that was commercially developed by Siemens, has an extensive user base and a set of validation studies. It is also compliant with the American Society of Mechanical Engineers’ Nuclear Quality Assurance 1 standard. Three cases are investigated in this report. Case 1 quantified the temperature field within the UTA–2 assembly and water tank using only conduction as the method of thermal energy transport. This simplified approach was overly conservative and yielded wetted cladding temperatures above the coolant saturation temperature. In this case, the maximum temperature of the wetted cladding surface of the highest power rod exceeded the saturation temperature of water by 63.8°C. Because of the overly conservative approach taken in Case 1 and its negative subcooled margin, buoyancy-driven natural circulation flow physics were implemented in Case 2. Adding coolant motion significantly distributed the thermal energy of the system through convective heat transfer. This relatively small amount of convective heat transfer significantly reduced system temperatures and increased the subcooled margin from –63.8 to 61.3°C. This margin confirmed that no boiling was expected during normal operation of UTA–2 at 230 W. Case 3 had no additional physics models but considered an overpower event during which the power of each LEU and natural uranium rod was at its respective peak values. This resulted in a study with the total assembly power equal to 176% of the nominal power of 230 W considered in Cases 1 and 2. The resulting natural circulation flows were slightly enhanced. The subcooled margin decreased slightly to 46.3°C, which is still a significant margin to local boiling of the water within the tank. This margin confirmed that no boiling was expected during an abnormal operation of UTA–2 at 406 W.

07 ISOTOPE AND RADIATION SOURCES↗

Image Collection Simulation Using High-Resolution Atmospheric Modeling

A new method is described for simulating the passive remote sensing image collection of ground targets that includes effects from atmospheric physics and dynamics at fine spatial and temporal scales. The innovation in this research is the process of combining a high-resolution weather model with image collection simulation to attempt to account for heterogeneous and high-resolution atmospheric effects on image products. The atmosphere was modeled on a 3D voxel grid by a Large-Eddy Simulation (LES) driven by forcing data constrained by local ground-based and air-based observations. The spatial scale of the atmospheric model (10–100 m) came closer than conventional weather forecast scales (10–100 km) to approaching the scale of typical commercial multispectral imagery (2 m). This approach was demonstrated through a ground truth experiment conducted at the Department of Energy Atmospheric Radiation Measurement Southern Great Plains site. In this experiment, calibrated targets (colored spectral tarps) were placed on the ground, and the scene was imaged with WorldView-3 multispectral imagery at a resolution enabling the tarps to be visible in at least 9–12 image pixels. The image collection was simulated with Digital Imaging and Remote Sensing Image Generation (DIRSIG) software, using the 3D atmosphere from the LES model to generate a high-resolution cloud mask. The high-resolution atmospheric model-predicted cloud coverage was usually within 23% of the measured cloud cover. The simulated image products were comparable to the WorldView-3 satellite imagery in terms of the variations of cloud distributions and spectral properties of the ground targets in clear-sky regions, suggesting the potential utility of the proposed modeling framework in improving simulation capabilities, as well as testing and improving the operation of image collection processes.

54 ENVIRONMENTAL SCIENCES↗

Kinetic theory-based numerical modeling and analysis of bi-disperse segregated mixture fluidized bed

We discuss a series of continuum Euler-Euler simulations of an initially mixed bi-disperse fluidized bed which segregates under certain operating conditions. The simulations use the multi-phase kinetic theory-based description of the momentum and energy exchanges between the phases by Simonin’s Group [see e.g. Gourdel, Simonin and Brunier (1999). Proceedings of 6th International Conference on Circulating Fluidized Beds, Germany, pp. 205-210]. The discussion and analysis of the results focus on the fluid-particle momentum exchange (i.e. drag). Simulations using mono- and poly-disperse fluid-particle drag correlations are analyzed for the Geldart D-type size bi-disperse gas-solid experiments performed by Goldschmidt et al. [Powder Tech., pp. 135-159 (2003)]. The poly-disperse gas-particle drag correlations account for the local particle size distribution by using an effective mixture diameter when calculating the Reynolds number and then correcting the resulting force coefficient. Simulation results show very good predictions of the segregation index for bidisperse beds with the mono-disperse drag correlations contrary to the poly-disperse drag correlations for which the segregation rate is systematically under-predicted. The statistical analysis of the results shows a clear separation in the distribution of the gas-particle mean relaxation times of the small and large particles with simulations using the mono-disperse drag. In contrast, the poly-disperse drag simulations have a significant overlap and also a smaller difference in the mean particle relaxation times. This results in the small and large particles in the bed to respond to the gas similarly without enough relative time lag. The results suggest that the difference in the particle response time induce flow dynamics favorable to a force imbalance which results in the segregation.

97 MATHEMATICS AND COMPUTING↗

Investigation of Flux Spreading in a Light-Trapping, Planar-Cavity Receiver for Enclosed Solar Particle Heating

Concentrating solar thermal power (CSP) technology development has recently focused on increasing the operating temperatures to accommodate high efficiency power cycles and thermochemical processes. Inert solid particles as heat transfer media enable solar receivers to operate above 700 degrees Celsius resulting in increased system thermal efficiency compared to the conventional molten salt based CSP system. An open-cavity falling-particle solar receiver that can efficiently heat particles by direct heating from concentrated solar radiation faces challenges with large particle losses from wind and unable to support thermochemical reactions. A light-trapping, planar cavity reiver (LTPCR) where particles are indirectly heated can significantly minimize the particle losses during the operation, support thermochemical reactions, and offer scalability potential. The LTPCR features an array of vertical planar receiver/absorber panels arranged within a cavity configuration. Concentrated solar radiation from heliostats is focused onto the receiver walls, where heat is indirectly transferred to solid particles flowing inside the receiver channels. Heat transfer occurs through direct contact between the receiver panel walls and particles, and can be enhanced by fluidizing particles with air. This fluidization increases particle-wall contact and extends particle residence time, maximizing heat transfer efficiency. The unique vertical planar receiver structure originated from a near-blackbody tubular light absorber, effectively distributing the incoming solar beam spread across the panel walls and trapping light. This flux spreading effect, driven by cosine projection, converts high incident solar flux into a lower, more uniform heat flux on the panel walls. This redistribution enhances heat transfer efficiency between particle-wall or reaction gases-wall, while preventing localized overheating of the receiver panel. Indirect planar cavity solar receivers completely separate solid particles from the ambient environment that can greatly reduce the thermal losses in heated particles resulting in high efficiency at high temperatures above 700 degrees Celsius. This design ensures no particle losses to the environment during the operation while open-cavity designs can experience significant particle losses from wind. An experimental investigation was conducted to observe flux spreading on the receiver panel wall. A lab-scale prototype planar receiver, fabricated using Haynes 230 alloy, was tested under direct concentrated solar radiation using the high-flux solar furnace (HFSF) facility at NREL. The experiment was performed under normal peak radiative heat fluxes ranging from 800 to 1900 kW/m2. A temperature distribution on the panel wall was measured using a thermal imaging camera (FLIR A 6600). To prevent overheating at the receiver front tip, prism-shaped heat shields (Zircar UNIFROM C1) were placed in front of the receiver, and their influence on flux spreading was also studied. Absorbed flux distribution on the panel wall was modeled using SolTrace. The total solar power and flux distributions delivered from HFSF were determined based on the heliostat mirror optical properties, direct normal irradiance (DNI) on the on-sun testing days, peak flux measurement during the on-sun testing, and shutter/attenuator settings Due to the large incident angles of the solar beam on the panel wall, the angular optical properties of Haynes 230 alloy and Zircar heat shields were incorporated into the model. This flux distribution model was then integrated into a computational fluid dynamics (CFD) simulation to predict the receiver panel wall temperature, which was compared with the experimental measurements. Both prediction and measurements identified a temperature hotspot at the backside of the panel, indicating that the incident solar beam can fully reach to the rear of the receiver. The heat shields positioned at the front of the receiver effectively reduced the excessive temperature rise at the receiver front tip. Overall, the temperature was well distributed over the panel wall, with a minor hotspot at the back of the receiver. The model slightly overpredicted the temperature, possibly due to discrepancies in optical properties of the panel and an underprediction of thermal loss in the receiver. The advancement of the particle LTPCR offers a viable alternative to open-cavity receivers by addressing particle loss issues. Additionally, it presents a pathway for enabling solar thermochemical processes, extending CSP technology beyond power generation to fuel and chemical production.

14 SOLAR ENERGY↗

Assessing the impact of hazardous waste on children's health: The exposome paradigm

Assessment of the health impacts related to hazardous waste is a major scientific challenge with multiple societal implications. Most studies related to associations between hazardous waste and public health do not provide established of mechanistic links between environmental exposure and disease burden, resulting in ineffective waste management options. The exposome concept comes to overhaul the nature vs. nurture paradigm and embraces a world of dynamic interactions between environmental exposures, endogenous exposures and genetic expression in humans. In this context, the exposome paradigm provides a novel tool for holistic hazardous waste management. Waste streams and the related contamination of environmental media are not viewed in isolation, but rather as components of the expotype, the vector of exposures an individual is exposed to over time. Thus, a multi-route and multi-pathway exposure estimation can be performed setting a realistic basis for integrated health risk assessment. Waste management practices are thus assessed not only regarding their technological edge and efficacy but also their effects on human health at the individual and community level, considering intra-subject variability in the affected population. The effectiveness of the exposome approach is demonstrated in the case of Athens, the capital of Greece, where the health effects associated to long term and short term exposure to two major waste management facilities (landfill and plastic recycling) are presented. Using the exposome analysis tools, we confirmed that proximity to a landfill is critical for children neurodevelopment. However, this effect is significantly modified by parameters such as parental education level, socioeconomic status and nutrition. Proximity to a plastics recycling plant does not pose significant threats under normal operating conditions; yet, in the case of an accidental fire, release of persistent carcinogenic compounds (dioxins and furans) even for a short period results in increased lifelong risk, especially for breast feeding neonates. - Highlights: • The exposome paradigm integrates short and long term exposures. • Proximity to landfill results in lower neurodevelopmental scores in children. • Fire in waste recycling plant increases the cancer risk in local children. • Exposome provides new opportunities for assessing waste management health impact.

54 ENVIRONMENTAL SCIENCES↗

Spatio-temporal evolution of the H → L back transition

Since ITER will operate close to threshold and with limited control, the H → L back transition is a topic important for machine operations as well as physics. Using a reduced mesoscale model [Miki et al., Phys. Plasmas 19, 092306 (2012)], we investigate ELM-free H → L back transition dynamics in order to isolate transport physics effects. Model studies indicate that turbulence spreading is the key process which triggers the back transition. The transition involves a feedback loop linking turbulence and profiles. The I-phase appears during the back transition following a slow power ramp down, while fast ramp-downs reveal a single burst of zonal flow during the back transition. The I-phase nucleates at the pedestal shoulder, as this is the site of the residual turbulence in H-mode. Hysteresis in the profile gradient scale length is characterized by the Nusselt number, where Nu=χ{sub i,turb}/χ{sub i,neo}. Relative hysteresis of temperature gradient vs density gradient is sensitive to the pedestal Prandtl number, where Pr{sub ped}=D{sub ped}/χ{sub i,neo}. We expect the H-mode to be somewhat more resilient in density than in temperature.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Self-consistent hybrid neoclassical-magnetohydrodynamic simulations of axisymmetric plasmas

Neoclassical effects (e.g., conductivity reduction and bootstrap currents) have a profound impact on many magnetohydrodynamic (MHD) instabilities in toroidally-confined plasmas, including tearing modes, edge-localized modes, and resistive wall modes. High-fidelity simulations of such phenomena require a multiphysics code that self-consistently couples the kinetic and fluid models. We review a hybrid formulation from the recent literature AB that is appropriate for such studies. In particular, the formulation uses a set of time-dependent drift-kinetic equations (DKEs) to advance the non-Maxwellian part of the electron and ion distribution functions ( fNM ) with linearized Fokker-Planck-Landau collision operators. The form of the DKEs used were derived in a Chapman-Enskog-like fashion, ensuring that fNM carries no density, momentum, or temperature. Rather, these quantities are contained within the background Maxwellian and are evolved by a set of MHD equations which are closed by moments of fNM . We then present two DKE solvers based upon this formulation in axisymmetric toroidal geometries. The Neoclassical Ion-Electron Solver (NIES) solves the steady-state DKEs in the low-collisionality limit. Convergence and benchmark studies are discussed, providing a proof-of-principle that this new formulation can accurately reproduce results from the literature in the limit considered. We then present the DK4D code which evolves the finite-collisionality DKEs time-dependently. Computational methods used and successful benchmarks to other neoclassical models and codes are discussed. Furthermore, we couple DK4D to a reduced, transport-timescale MHD code. The resulting hybrid code is used to simulate the evolution of the current density in a large-aspect-ratio plasma in the presence of several different time-dependent pressure profiles. These simulations demonstrate the self-consistent, dynamic formation of the ohmic and bootstrap currents. In the slowly-evolving plasmas considered, these first-principle simulations are shown to verify a simpler, steady-state neoclassical model that is commonly used in transport codes. Future work will involve coupling DK4D to a spatially three-dimensional, extended MHD code, generalizing DK4D to nonaxisymmetric geometries, and simulating more quickly-evolving and realistic plasmas. The ultimate goal of this work is to perform self-consistent, hybrid simulations of complex tokamak instabilities and calculations of neoclassical toroidal viscosity. A J. J. Ramos, Phys. Plasmas 17 , 082502 (2010). B J. J. Ramos, Phys. Plasmas 18 , 102506 (2011).

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Large Scale DD Simulation Results for Crystal Plasticity Parameters in Fe-Cr And Fe-Ni Systems

The development of viable nuclear energy source depends on ensuring structural materials integrity. Structural materials in nuclear reactors will operate in harsh radiation conditions coupled with high level hydrogen and helium production, as well as formation of high density of point defects and defect clusters, and thus will experience severe degradation of mechanical properties. Therefore, the main objective of this work is to develop a capability that predicts aging behavior and in-service lifetime of nuclear reactor components and, thus provide an instrumental tool for tailoring materials design and development for application in future nuclear reactor technologies. Towards this end goal, the long term effort is to develop a physically based multiscale modeling hierarchy, validated and verified, to address outstanding questions regarding the effects of irradiation on materials microstructure and mechanical properties during extended service in the fission and fusion environments. The focus of the current investigation is on modern steels for use in nuclear reactors including high strength ferritic-martensitic steels (Fe-Cr-Ni alloys). The effort is to develop a predicative capability for the influence of irradiation on mechanical behavior. Irradiation hardening is related to structural information crossing different length scales, such as composition, dislocation, and crystal orientation distribution. To predict effective hardening, the influence factors along different length scales should be considered. Therefore, a hierarchical upscaling methodology is implemented in this work in which relevant information is passed between models at three scales, namely, from molecular dynamics to dislocation dynamics to dislocation-based crystal plasticity. The molecular dynamics (MD) was used to predict the dislocation mobility in body centered cubic (bcc) Fe and its Ni and Cr alloys. The results are then passed on to dislocation dynamics to predict the critical resolved shear stress (CRSS) from the evolution of local dislocation and defects. In this report the focus is on the results obtained from large scale dislocation dynamics simulations. The effect of defect density, materials structure was investigated, and evolution laws are obtained. These results will form the bases for the development of evolution and hardening laws for a dislocation-based crystal plasticity framework. The hierarchical upscaling method being developed in this project can provide a guidance tool to evaluate performance of structural materials for next-generation nuclear reactors. Combined with other tools developed in the Nuclear Energy Advanced Modeling and Simulation (NEAMS) program, the models developed will have more impact in improving the reliability of current reactors and affordability of new reactors.

36 MATERIALS SCIENCE↗

Designing Nanoscale Precipitates in Novel Cobalt-based Superalloys to Improve Creep Resistance and Operating Temperature

High-temperature structural alloys for aerospace and energy applications have long been dominated by Ni-base superalloys, whose strength and creep resistance can be attributed to microstructures consisting of a large volume fraction of ordered (L1 2 ) γ'-precipitates embedded in a disordered’(f.c.c.) γ-matrix. These alloys exhibit excellent mechanical behavior and thermal stability, but after decades of incremental improvement are nearing the theoretical limit of their operating temperatures. Conventional Co-base superalloys are solid-solution or carbide strengthened; although they see industrial use, these alloys are restricted to lower-stress applications because the absence of an ordered intermetallic phase places an upper limit on their mechanical performance. In 2006, a γ+γ' microstructure with ordered precipitates analogous to (L1 2 ) Ni 3 Al was first identified in the Co-Al-W ternary system, allowing, for the first time, the development of Co-base alloys with the potential to meet or even exceed the elevated-temperature performance of their Ni-base counterparts. The potential design space for these alloys is complex: the most advanced Ni-base superalloys may contain as many as 8-10 minor alloying additions, each with a specified purpose such as raising the γ' solvus temperature or improving creep strength. Our work has focused on assessing the effects of alloying additions on microstructure and mechanical behavior of γ'-strengthened Co-base alloys in an effort to lay the foundations for understanding this emerging alloy system. Investigation of the size, morphology, and composition of γ' and other relevant phases is investigated utilizing scanning electron microscopy (SEM) and 3-D picosecond ultraviolet local electrode atom probe tomography (APT). Microhardness, compressive yield stress at ambient and elevated temperatures, and compressive high-temperature creep measurements are employed to extract mechanical behavior. First-principle calculations have been employed to predict the stability of Co 3 (Al 0.5 ,W 0.5 ) as well as to estimate important physical parameters, such as the anti-phase boundary (APB) energy, in this system. Additionally, 2D dislocation dynamics modeling has been employed to predict the effect of γ' precipitate size and volume fraction on the critical resolved shear stress of model Ni-base superalloy systems (for which experimental data are readily available in the archival literature) as well as for the case of model Co-base superalloys. Investigations of the ternary Co-Al-W system were carried out to establish baseline values for the composition, size, morphology, and volume fraction of the strengthening γ' precipitates with respect to aging time and temperature. The addition of grain-boundary strengtheners B and Zr were investigated and found to improve creep strength compared to ternary Co-Al-W, which suffers from brittle grain boundaries. Incorporation of Ni to extend the γ+γ' two-phase field coupled with systematic replacement of Ti for Al and W was shown to raise the γ' volume fraction and solvus temperature, while reducing the bulk alloy density by enabling a reduction in W content. Ti additions also promoted dramatic improvements in both room temperature flow stress as well as the magnitude of the anomalous flow behavior leading to substantial strength increases in the range 650 – 800 °C.

36 MATERIALS SCIENCE↗

Uncovering New Physics in the Cosmic Microwave Background: Developing Novel Theoretical Models and Machine-Learning-Powered Constraints

The search for evidence of new physics via its signatures in the cosmos is a cornerstone goal of the Office of High Energy Physics in the DOE Office of Science. Indeed, the current concordance cosmological model provides intriguing hints for beyond-the-standard-model (BSM) physics, such as dark matter and dark energy. Recently, a potential breakdown has appeared in this model, which could be initial evidence toward a further important revision in our fundamental theoretical understanding of cosmology. This breakdown is reflected in disagreements between inferences of the current expansion rate of the universe, H 0 (the Hubble constant), based on indirect, cosmological data (e.g., from the early universe) and based on direct, local measurements. Despite significant effort, a compelling new concordance cosmological model has yet to be found; achieving significant progress on this front was the first major focus of the project. Theoretical considerations indicate that if the observational discrepancies are not due to systematic errors, they strongly suggest new physics operating in the redshift range just prior to recombination, when cosmic microwave background (CMB) photons last scattered. Crucially, almost all such models produce unique signatures in the CMB temperature and polarization power spectra, which will be measured with unprecedented precision by ongoing and upcoming experiments, including the DOE-supported CMB-S4 project. However, these subtle hints of new physics must be uncovered from beneath a swath of Galactic and extragalactic foreground contamination. Current CMB analysis methods, although powerful, do not optimally infer the CMB power spectrum in the presence of non-Gaussian foregrounds. There is thus scope for theoretical improvement in this foundational challenge of cosmological inference, which formed the second major focus of the project. The primary objectives of the project were two-fold: (1) to develop new theoretical models in cosmology that can restore concordance amongst the full suite of cosmological data sets, thereby potentially providing evidence of novel BSM physics; (2) to develop new theoretical machinery to enable significant sensitivity improvements in searches for new physics in cosmology, particularly via the CMB power spectrum. The two objectives are intertwined, as the analysis methodology improvements in (2) will enable the tightest possible constraints on the signatures of new physics predicted by the novel scenarios in (1). The theoretical approaches to restore concordance focused on models involving novel scalar field dynamics in the pre-recombination universe (the “early dark energy” scenario and modifications thereof), as well as couplings between this field and other components in the standard cosmological model, such as dark matter. We also studied a model featuring a generalization of the decaying dark matter scenario, in which a sub-component of dark matter converts into dark radiation at late times in cosmic history. While these ideas are mostly driven by phenomenological considerations, this tactic has proven extremely successful in cosmology throughout the past few decades, including in the early history of evidence for dark matter and dark energy. The new theoretical machinery envisioned in (2) is undergirded by developments in signal processing and machine learning, which will enable improvements in CMB power spectrum estimation in the presence of non-Gaussian foreground contaminants. In turn, this will yield optimal sensitivity in searches for new physics in the CMB, by maximizing the cosmological information that is extracted from this observable. The most ambitious outcome of this work would be the construction of a new cosmological model that restores concordance amongst data sets. Although the individual models studied here did not fully achieve that goal, significant progress in narrowing down the model space was made, as described below. Moreover, the outcome of the methodological improvements in (2) will significantly impact a wide range of theoretical cosmology, by enabling the tightest possible constraints on any model that leaves novel signatures in the CMB temperature and polarization power spectra.

79 ASTRONOMY AND ASTROPHYSICS↗