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Apollo Lightcraft Project

This second year of the NASA/USRA-sponsored Advanced Aeronautical Design effort focused on systems integration and analysis of the Apollo Lightcraft. This beam-powered, single-stage-to-orbit vehicle is envisioned as the shuttlecraft of the 21st century. The five person vehicle was inspired largely by the Apollo Command Module, then reconfigured to include a new front seat with dual cockpit controls for the pilot and co-pilot, while still retaining the 3-abreast crew accommodations in the rear seat. The gross liftoff mass is 5550 kg, of which 500 kg is the payload and 300 kg is the LH2 propellant. The round trip cost to orbit is projected to be three orders of magnitude lower than the current space shuttle orbiter. The advanced laser-driven 5-speed combined-cycle engine has shiftpoints at Mach 1, 5, 11 and 25+. The Apollo Lightcraft can climb into low Earth orbit in three minutes, or fly to any spot on the globe in less than 45 minutes. Detailed investigations of the Apollo Lightcraft Project this second year further evolved the propulsion system design, while focusing on the following areas: (1) man/machine interface; (2) flight control systems; (3) power beaming system architecture; (4) re-entry aerodynamics; (5) shroud structural dynamics; and (6) optimal trajectory analysis. The principal new findings are documented. Advanced design efforts for the next academic year (1988/1989) will center on a one meter+ diameter spacecraft: the Lightcraft Technology Demonstrator (LTD). Detailed engineering design and analyses, as well as critical proof-of-concept experiments, will be carried out on this small, near-term machine. As presently conceived, the LTD could be constructed using state of the art components derived from existing liquid chemical rocket engine technology, advanced composite materials, and high power laser optics.

Myrabo, Leik N.↗

Hydrogen adsorption and desorption with 3D silicon nanotube-network and film-network structures: Monte Carlo simulations

Hydrogen is clean, sustainable, and renewable, thus is viewed as promising energy carrier. However, its industrial utilization is greatly hampered by the lack of effective hydrogen storage and release method. Carbon nanotubes (CNTs) were viewed as one of the potential hydrogen containers, but it has been proved that pure CNTs cannot attain the desired target capacity of hydrogen storage. In this paper, we present a numerical study on the material-driven and structure-driven hydrogen adsorption of 3D silicon networks and propose a deformation-driven hydrogen desorption approach based on molecular simulations. Two types of 3D nanostructures, silicon nanotube-network (Si-NN) and silicon film-network (Si-FN), are first investigated in terms of hydrogen adsorption and desorption capacity with grand canonical Monte Carlo simulations. It is revealed that the hydrogen storage capacity is determined by the lithium doping ratio and geometrical parameters, and the maximum hydrogen uptake can be achieved by a 3D nanostructure with optimal configuration and doping ratio obtained through design optimization technique. For hydrogen desorption, a mechanical-deformation-driven-hydrogen-release approach is proposed. Compared with temperature/pressure change-induced hydrogen desorption method, the proposed approach is so effective that nearly complete hydrogen desorption can be achieved by Si-FN nanostructures under sufficient compression but without structural failure observed. The approach is also reversible since the mechanical deformation in Si-FN nanostructures can be elastically recovered, which suggests a good reusability. This study may shed light on the mechanism of hydrogen adsorption and desorption and thus provide useful guidance toward engineering design of microstructural hydrogen (or other gas) adsorption materials.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Hydrogen bond arrangements in (H 2 O) 20, 24, 28 clathrate hydrate cages: Optimization and many-body analysis

Here we provide a detailed study of hydrogen bonding arrangements, relative stability, residual entropy, and an analysis of the many-body effects in the (H 2 O) 20 (D-cage), (H 2 O) 24 (T-cage), and (H 2 O) 28 (H-cage) hollow cages making up structures I (sI) and II (sII) of clathrate hydrate lattices. Based on the enumeration of the possible hydrogen bonding networks for a fixed oxygen atom scaffold, the residual entropy (S 0 ) of these three gas phase cages was estimated at 0.754 82, 0.754 44, and 0.754 17 · Nk b , where N is the number of molecules and k b is Boltzmann’s constant. A previously identified descriptor of enhanced stability based on the relative arrangement and connectivity of nearest-neighbor fragments on the polyhedral water cluster [strong-weak-effective-bond model] also applies to the larger hollow cages. The three cages contain a maximum of 7, 9, and 11 such preferable arrangements of trans nearest dimer pairs with one “free” OH bond on the donor molecule (t1d dimers). The Many-Body Expansion (MBE) up to the 4-body suggests that the many-body terms vary nearly linearly with the cluster binding energy. Using a hierarchical approach of screening the relative stability of networks starting from optimizations with the TIP4P, TTM2.1-F, and MB-pol classical potentials, subsequently refining at more accurate levels of electronic structure theory (DFT and MP2), and finally correcting for zero-point energy, we were able to identify a group of four low-lying isomers of the (H 2 O) 24 T-cage, two of which are antisymmetric and the other two form a pair of antipode configurations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Geospatial Optimization of Siting Large-Scale Solar Projects

Recent policy and economic conditions have encouraged a renewed interest in developing large-scale solar projects in the U.S. Southwest. However, siting large-scale solar projects is complex. In addition to the quality of the solar resource, solar developers must take into consideration many environmental, social, and economic factors when evaluating a potential site. This report describes a proof-of-concept, Web-based Geographical Information Systems (GIS) tool that evaluates multiple user-defined criteria in an optimization algorithm to inform discussions and decisions regarding the locations of utility-scale solar projects. Existing siting recommendations for large-scale solar projects from governmental and non-governmental organizations are not consistent with each other, are often not transparent in methods, and do not take into consideration the differing priorities of stakeholders. The siting assistance GIS tool we have developed improves upon the existing siting guidelines by being user-driven, transparent, interactive, capable of incorporating multiple criteria, and flexible. This work provides the foundation for a dynamic siting assistance tool that can greatly facilitate siting decisions among multiple stakeholders.

14 SOLAR ENERGY↗

Annual Report: Carbon Capture Simulation Initiative (CCSI) (30 September 2013)

The Carbon Capture Simulation Initiative (CCSI) is a partnership among national laboratories, industry and academic institutions that is developing and deploying state-of-the-art computational modeling and simulation tools to accelerate the commercialization of carbon capture technologies from discovery to development, demonstration, and ultimately the widespread deployment to hundreds of power plants. The CCSI Toolset will provide end users in industry with a comprehensive, integrated suite of scientifically validated models, with uncertainty quantification (UQ), optimization, risk analysis and decision making capabilities. The CCSI Toolset incorporates commercial and open-source software currently in use by industry and is also developing new software tools as necessary to fill technology gaps identified during execution of the project. Ultimately, the CCSI Toolset will (1) enable promising concepts to be more quickly identified through rapid computational screening of devices and processes; (2) reduce the time to design and troubleshoot new devices and processes; (3) quantify the technical risk in taking technology from laboratory-scale to commercial-scale; and (4) stabilize deployment costs more quickly by replacing some of the physical operational tests with virtual power plant simulations. CCSI is led by the National Energy Technology Laboratory (NETL) and leverages the Department of Energy (DOE) national laboratories’ core strengths in modeling and simulation, bringing together the best capabilities at NETL, Los Alamos National Laboratory (LANL), Lawrence Berkeley National Laboratory (LBNL), Lawrence Livermore National Laboratory (LLNL), and Pacific Northwest National Laboratory (PNNL). The CCSI’s industrial partners provide representation from the power generation industry, equipment manufacturers, technology providers and engineering and construction firms. The CCSI’s academic participants (Carnegie Mellon University, Princeton University, West Virginia University, Boston University and the University of Texas at Austin) bring unparalleled expertise in multiphase flow reactors, combustion, process synthesis and optimization, planning and scheduling, and process control techniques for energy processes. During Fiscal Year (FY) 13, CCSI announced the initial release of its first set of computational tools and models during the October 2012 meeting of its Industry Advisory Board. This initial release led to five companies licensing the CCSI Toolset under a Test and Evaluation Agreement this year. By the end of FY13, the CCSI Technical Team had completed development of an updated suite of computational tools and models. The list below summarizes the new and enhanced toolset components that were released following comprehensive testing during October 2013. 1. FOQUS. Framework for Optimization and Quantification of Uncertainty and Sensitivity. Package includes: FOQUS Graphic User Interface (GUI), simulation-based optimization engine, Turbine Client, and heat integration capabilities. There is also an updated simulation interface and new configuration GUI for connecting Aspen Plus or Aspen Custom Modeler (ACM) simulations to FOQUS and the Turbine Science Gateway. 2. A new MFIX-based Computational Fluid Dynamics (CFD) model to predict particle attrition. 3. A new dynamic reduced model (RM) builder, which generates computationally efficient RMs of the behavior of a dynamic system. 4. A completely re-written version of the algebraic surrogate model builder for optimization (ALAMO). The new version is several orders of magnitude faster than the initial release and eliminates the MATLAB dependency. 5. A new suite of high resolution filtered models for the hydrodynamics associated with horizontal cylindrical objects in a flow path. 6. The new Turbine Science Gateway (Cluster), which supports FOQUS for running multiple simulations for optimization or UQ using a local computer or cluster. 7. A new statistical tool (BSS-ANOVA-UQ) for calibration and validation of CFD models. 8. A new basic data submodel in Aspen Plus format for a representative high viscosity capture solvent, 2-MPZ system. 9. An updated RM tool for CFD (REVEAL) that can create a RM from MFIX. A new lightweight, stand-alone version will be available in late 2013. 10. An updated RM integration tool to convert the RM from REVEAL into a CAPE-OPEN or ACM model for use in a process simulator. 11. An updated suite of unified steady-state and dynamic process models for solid sorbent carbon capture included bubbling fluidized bed and moving bed reactors. 12. An updated and unified set of compressor models including steady-state design point model and dynamic model with surge detection. 13. A new framework for the synthesis and optimization of coal oxycombustion power plants using advanced optimization algorithms. This release focuses on modeling and optimization of a cryogenic air separation unit (ASU). 14. A new technical risk model in spreadsheet format. 15. An updated version of the sorbent kinetic/equilibrium model for parameter estimation for the 1st generation sorbent model. 16. An updated process synthesis superstructure model to determine optimal process configurations utilizing surrogate models from ALAMO for adsorption and regeneration in a solid sorbent process. 17. Validation models for NETL Carbon Capture Unit utilizing sorbent AX. Additional validation models will be available for sorbent 32D in 2014. 18. An updated hollow fiber membrane model and system example for carbon capture. 19. An updated reference power plant model in Thermoflex that includes additional steam extraction and reinjection points to enable heat integration module. 20. An updated financial risk model in spreadsheet format.

01 COAL, LIGNITE, AND PEAT↗

A decision support tool for e-waste recycling operations using the hen-and-chicks bio-inspired optimization metaheuristic

E-waste from end-of-life electrical and electronic devices is one of the fastest growing waste streams from households and businesses. E-waste recycling yields environmental sustainability and economic benefits. Due to continuous changes in e-waste types and compositions, recycling businesses face challenges to optimize their operational configuration to achieve better economic and environmental performance. To help e-waste recyclers mitigate this problem, we have developed a modular decision support tool called the Comprehensive Manufacturing Assessment Tool (CMAT) that can simulate both e-waste recycling operations and economics. This tool can give valuable insights regarding the profitability of the entire operation and different e-waste types. In addition, a new bio-inspired metaheuristic optimization algorithm, hen-and-chicks optimization (HACO), was developed to assign manpower to different workstations to maximize operational efficiencies. According to the results of our case study, laptops, desktops, and computer peripherals are the three electronic waste products that produce the most profit. Our examination of the sensitivity of material prices shows that the price of steel has the most significant influence on total profit, because it is the most widely used material in the majority of electronic devices. We have released the decision support tool as open-source software under a general public license. It could be customized for other recycling industries beyond e-waste to achieve business sustainability by making their operations more efficient.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Task I: Dark Matter Search Experiments with Cryogenic Detectors: CDMS-I and CDMS-II Task II: Experimental Study of Neutrino Properties: EXO and KamLAND

Dark Matter Search - During the period of performance, our group continued the search for dark matter in the form of weakly interacting massive particles or WIMPs. As a key member of the CDMS (Cryogenic Dark Matter Search) collaboration, we completed the CDMS II experiment which led the field in sensitivity for more than five years. We fabricated all detectors, and participated in detector testing and verification. In addition, we participated in the construction and operation of the facility at the Soudan Underground Laboratory and played key roles in the data acquisition and analysis. Towards the end of the performance period, we began operating the SuperCDMS Soudan experiment, which consists of 15 advanced Ge (9 kg) detectors. The advanced detector design called iZIP grew out of our earlier DOE Particle Detector R&D program which demonstrated the rejection of surface electrons to levels where they are no longer the dominant source of background. Our group invented this advanced design and these larger detectors were fabricated on the Stanford campus in collaboration with the SLAC CDMS group and the Santa Clara University group. The sensitivity reach is expected to be up to 5 times better than CDMS II after two years of operation. We will check the new limits on WIMPs set by XENON100, and we expect improved sensitivity for light mass WIMPs beyond that of any other existing experiment. Our group includes the Spokesperson for SuperCDMS and continues to make important contributions to improvements in the detector technology which are enabling the very low trigger thresholds used to explore the low mass WIMP region. We are making detailed measurements of the charge transport and trapping within Ge crystals, measuring the diffusive trapping distance of the quasiparticle excitations within the Al phonon collector fins on the detector surface, and we are contributing to the development of much improved detector Monte Carlos which are essential to guide the detector design and optimize the analysis. Neutrino Physics – In the period of performance the neutrino group successfully completed the construction of EXO-200 and commissioned the detector. Science data taking started on Jun 1, 2011. With the discovery of the 2-neutrino double-beta decay in 136-Xe and the first measurement of the 0-neutrino mode resulting in the most stringent limit of Majorana masses, our group continues to be a leading innovator in the field of neutrino physics which is central to DOE-HEP Intensity Frontier program. The phenomenon of neutrino oscillations, in part elucidated by our earlier efforts with the Palo Verde and KamLAND experiments, provides the crucial information that neutrino masses are non-zero and, yet, it contains no information on the value of the neutrino mass scale. In recent times our group has therefore shifted its focus to a high sensitivity 0-neutrino double beta decay program, EXO. The 0-neutrino double beta decay provides the best chance of extending the sensitivity to the neutrino mass scale below 10 meV but, maybe more importantly, it tests the nature of the neutrino wave function, providing the most sensitive probe for Majorana particles and lepton number violation. The EXO program, formulated by our group several years ago, plans to use up to tonnes of the isotope 136-Xe to study the 0-neutrino double beta decay mode. The EXO-200 detector is the first step in this program and it represents the only large US-led and based experiment taking data. The EXO-200 isotope enrichment program broke new grounds for the enterprise of double beta decay. The detector design and material selection program paid off, resulting in a background that is among the very best in the field. The “first light" of EXO-200 was very exciting with the discovery -in the first month of data- of the rarest 2-neutrino double beta decay mode ever observed. The lower limit on the 0-neutrino double beta decay half-life, published in Phys. Rev. Lett. and based on the first 120 days of data is the second best but, when translated into a Majorana mass scale, it is one of the most stringent constraint we have on neutrino masses. Indeed, such a limit was the first result to contradict a claim of discovery in 76-Ge for most nuclear matrix elements calculations. As we continue data taking and plan some modest upgrades to EXO-200 our group is also very active in the design of nEXO, a 5 tonne detector based on the technology demonstrated by EXO-200. Over the years we have made it a tradition to explore the frontier and not to be shy about looking in new directions and re-inventing ourselves to best take advantage of the precious few opportunities provided by Nature. We have also cultivated a number of young people at all levels and, by now, many of the undergraduates, graduate students and postdocs educated by this group have leading positions in academia and industry around the world.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

MO-FG-204-06: A New Algorithm for Gold Nano-Particle Concentration Identification in Dual Energy CT

Purpose: Gold nano-particle (GNP) has recently attracted a lot of attentions due to its potential as an imaging contrast agent and radiotherapy sensitiser. Imaging the GNP at its low contraction is a challenging problem. We propose a new algorithm to improve the identification of GNP based on dual energy CT (DECT). Methods: We consider three base materials: water, bone, and gold. Determining three density images from two images in DECT is an under-determined problem. We propose to solve this problem by exploring image domain sparsity via an optimization approach. The objective function contains four terms. A data-fidelity term ensures the fidelity between the identified material densities and the DECT images, while the other three terms enforces the sparsity in the gradient domain of the three images corresponding to the density of the base materials by using total variation (TV) regularization. A primal-dual algorithm is applied to solve the proposed optimization problem. We have performed simulation studies to test this model. Results: Our digital phantom in the tests contains water, bone regions and gold inserts of different sizes and densities. The gold inserts contain mixed material consisting of water with 1g/cm3 and gold at a certain density. At a low gold density of 0.0008 g/cm3, the insert is hardly visible in DECT images, especially for those with small sizes. Our algorithm is able to decompose the DECT into three density images. Those gold inserts at a low density can be clearly visualized in the density image. Conclusion: We have developed a new algorithm to decompose DECT images into three different material density images, in particular, to retrieve density of gold. Numerical studies showed promising results.

60 APPLIED LIFE SCIENCES↗

Towards a Robust Adaptive Digital Twin for Fusion Applications

The development of a digital twin system for fusion applications is essential for enhancing the prediction, analysis, and optimization of complex plasma processes. Machine learning (ML), particularly deep learning has demonstrated strong capabilities in modeling such highly nonlinear and intricate systems. However, two critical challenges limit the deployment of deep learning-based digital twins: Uncertainty Quantification (UQ) and data drift. UQ is vital for ensuring trustworthy predictions, especially in decision-support scenarios. Additionally, data-driven models are often sensitive to changes in the underlying data distribution, such as shot-to-shot variations in fusion experiments, which can lead to performance degradation over time. To address these challenges, we are developing an uncertainty-aware, adaptive digital twin framework. Our approach incorporates deep learning models enhanced with Gaussian Process approximations for predictive uncertainty estimation, coupled with an online learning mechanism that enables continuous model adaptation to new experimental data. This adaptive capability allows the data driven models to respond effectively to evolving plasma behaviors and equipment conditions. Specifically, to mitigate the effects of shot-to-shot drift, our system updates itself incrementally as new data becomes available, improving both robustness and fidelity. Our vision is to evolve this data driven model into a self-sustaining digital twin system that leverages UQ based feedback to continuously refine itself and potentially support real-time decision making. This presentation will cover a brief background on uncertainty quantification for ML, our ongoing effort on development of UQ capabilities for ML, our data science pipeline from data collection to model development and analysis and online learning framework for modeling coil deflection at DIII-D. I will also briefly touch upon opportunities and challenges in development of digital twin framework.

Sammuli, Brian [General Atomics]↗

Optimal Design of Grid-Stiffened Composite Panels Using Global and Local Buckling Analysis

A design strategy for optimal design of composite grid-stiffened panels subjected to global and local buckling constraints is developed using a discrete optimizer. An improved smeared stiffener theory is used for the global buckling analysis. Local buckling of skin segments is assessed using a Rayleigh-Ritz method that accounts for material anisotropy and transverse shear flexibility. The local buckling of stiffener segments is also assessed. Design variables are the axial and transverse stiffener spacing, stiffener height and thickness, skin laminate, and stiffening configuration. The design optimization process is adapted to identify the lightest-weight stiffening configuration and pattern for grid stiffened composite panels given the overall panel dimensions, design in-plane loads, material properties, and boundary conditions of the grid-stiffened panel.

Ambur, Damodar R.↗

Methodology and Results of the Near-Earth Object (NEO) Human Space Flight (HSF) Accessible Targets Study (NHATS)

Near-Earth Asteroids (NEAs) have been identified by the current administration as potential destinations for human explorers during the mid-2020s. While the close proximity of these objects' orbits to Earth's orbit creates a risk of highly damaging or catastrophic impacts, it also makes some of these objects particularly accessible to spacecraft departing Earth, and this presents unique opportunities for solar system science and humanity's first ventures beyond cislunar space. Planning such ambitious missions first requires the selection of potentially accessible targets from the growing population of nearly 7,800 NEAs. To accomplish this, NASA is conducting the Near-Earth Object (NEO) Human Space Flight (HSF) Accessible Targets Study (NHATS). Phase I of the NHATS was executed during September of 2010, and Phase II was completed by early March of 2011. The study is ongoing because previously undetected NEAs are being discovered constantly, which has motivated an effort to automate the analysis algorithms in order to provide continuous monitoring of NEA accessibility. The NHATS analysis process consists of a trajectory filter and a minimum maximum estimated size criterion. The trajectory filter employs the method of embedded trajectory grids to compute all possible ballistic round-trip mission trajectories to every NEA in the Jet Propulsion Laboratory (JPL) Small-Body Database (SBDB) and stores all solutions that satisfy the trajectory filter criteria. An NEA must offer at least one qualifying trajectory solution to pass the trajectory filter. The Phase II NHATS filter criteria were purposely chosen to be highly inclusive, requiring Earth departure date between January 1st, 2015 and December 31st, 2040, total round-trip flight time <= 450 days, stay time at the NEA >= 8 days, Earth departure C(sub 3) energy <= 60 km(exp 2)/s(exp 2), total mission delta-v <= 12 km/s (including an Earth departure maneuver from a 400 km altitude circular parking orbit), and a maximum atmospheric re-entry speed of 12 km/s. After determining which NEAs offer at least one trajectory solution meeting the criteria, the estimated size constraint is then imposed whereby those NEAs may only be considered NHATS- qualifying NEAs if their maximum estimated size is >= 30 m. This corresponds to an absolute magnitude H <= 26.5 with an assumed albedo p = 0:05. The following is a brief high-level summary of the Phase II study results. Of the 7,665 NEAs in the SBDB as of February 3rd, 2011, 765 NEAs passed the trajectory filter and yielded a total of 79,157,604 trajectory solutions. The trajectory solutions for each NEA are post-processed into Pork Chop Contour (PCC) plots which show total mission delta-v as a function of Earth departure date and total mission duration. Although the PCC plots necessarily compress a very multi-dimensional design space into a two-dimensional plot, they permit rapid assessment of the breadth and quality of an NEA's available Earth departure season and clearly indicate the regions of the trajectory design space which warrant further analysis and optimization. The PCC plot for the NEA with the greatest number of NHATS-qualifying trajectory solutions, 2000 SG-344, is shown. Of the 765 NEAs which passed the Phase II trajectory filter, a total of 590 NEAs also satisfied the further constraint of maximum estimated size >= 30 m. The distributions of osculating heliocentric orbital semi-major axis (a), eccentricity (e), and inclination (i), for those 590 NEAs are shown. Note that the semi-latus rectum used is equal to alpha (1-e(exp 2)). To further our understanding of round-trip trajectory accessibility dynamics, it is instructive to examine the distribution of the NHATS-Qualifying NEAs according to orbit classification. NEAs are grouped into four orbit families: Atiras (aphelion < 0.983 AU), Atens (aphelion > 0.983 AU, alpha < 1.0 AU), Apollos (perihelion < 1.017 AU, alpha > 1.0 AU), and Amors (1.017 < perihelion < 1.3 AU). Of the 765 NEAhich satisfied the NHATS trajectory criteria, none are Atiras, 193 are Atens (31% of known Atens), 456 are Apollos (11% of known Apollos), and 116 are Amors (4% of known Amors). While Apollos comprise 60% of the NEAs which pass the NHATS trajectory filter and Atens comprise only 25%, the percentages according to orbit family are perhaps more relevant. Note that only 11% of known Apollos passed the trajectory filter while 31% of known Atens passed. These simple statistics alone strongly suggest that Aten orbits possess features which tend to enhance their round-trip trajectory accessibility as compared to Apollos or Amors. This is significant because Atens' orbits cause them to spend considerable time in Earth's daytime sky, making them difficult to discover and track using ground-based observing assets. In this paper we will detail the NHATS analysis algorithms, present and analyze all NHATS results to date, and discuss aspects of HSF mission architecture design for future NEA missions.

Barbee, Brent↗

Strategic coating of NdFeB magnets with Dy to improve the coercivity of permanent magnets

Here, we present a method, supported by theoretical analysis, for optimizing the usage of the critical rare earth element dysprosium in Nd 2 Fe 14 B (NdFeB)-based permanent magnets. In this method, we use Dy selectively in locations such as magnet edges and faces, where demagnetization factors are most significant, rather than uniformly throughout the bulk sample. A 200 nm thick Dy film was sputtered onto commercial N-38, NdFeB magnets with a thickness of 3 mm and post-annealed at temperatures from 600 - 700 C. Magnets displayed enhanced coercivities after post-annealing. Furthermore, our experimental results indicate as large as a 5 percent increase in the energy product of NdFeB magnets, achieved for a total Dy weight percentage of 0.06 percent, much less than that used in commercial grade Dy-NdFeB magnets. Finally, by assuming all Dy diffused into NdFeB magnets, the improvement in energy product corresponds to a saving of over 1% Dy (critical element). Magnets manufactured using this technique will therefore be higher performing and significantly less expensive than those made presently.

36 MATERIALS SCIENCE↗

Space Radiation Transport Code Development: 3DHZETRN

The space radiation transport code, HZETRN, has been used extensively for research, vehicle design optimization, risk analysis, and related applications. One of the simplifying features of the HZETRN transport formalism is the straight-ahead approximation, wherein all particles are assumed to travel along a common axis. This reduces the governing equation to one spatial dimension allowing enormous simplification and highly efficient computational procedures to be implemented. Despite the physical simplifications, the HZETRN code is widely used for space applications and has been found to agree well with fully 3D Monte Carlo simulations in many circumstances. Recent work has focused on the development of 3D transport corrections for neutrons and light ions (Z < 2) for which the straight-ahead approximation is known to be less accurate. Within the development of 3D corrections, well-defined convergence criteria have been considered, allowing approximation errors at each stage in model development to be quantified. The present level of development assumes the neutron cross sections have an isotropic component treated within N explicit angular directions and a forward component represented by the straight-ahead approximation. The N = 1 solution refers to the straight-ahead treatment, while N = 2 represents the bi-directional model in current use for engineering design. The figure below shows neutrons, protons, and alphas for various values of N at locations in an aluminum sphere exposed to a solar particle event (SPE) spectrum. The neutron fluence converges quickly in simple geometry with N > 14 directions. The improved code, 3DHZETRN, transports neutrons, light ions, and heavy ions under space-like boundary conditions through general geometry while maintaining a high degree of computational efficiency. A brief overview of the 3D transport formalism for neutrons and light ions is given, and extensive benchmarking results with the Monte Carlo codes Geant4, FLUKA, and PHITS are provided for a variety of boundary conditions and geometries. Improvements provided by the 3D corrections are made clear in the comparisons. Developments needed to connect 3DHZETRN to vehicle design and optimization studies will be discussed. Future theoretical development will relax the forward plus isotropic interaction assumption to more general angular dependence.

Wilson, John W.↗

Searching for Physics Beyond the Standard Model: Strongly-Coupled Field Theories at the Intensity and Energy Frontiers

This proposal is to develop the software and algorithmic infrastructure needed for the numerical study of quantum chromodynamics (QCD), and of theories that have been proposed to describe physics beyond the Standard Model (BSM) of high energy physics, on current and future computers. This infrastructure will enable users (1) to improve the accuracy of QCD calculations to the point where they no longer limit what can be learned from high-precision experiments that seek to test the Standard Model, and (2) to determine the predictions of BSM theories in order to understand which of them are consistent with the data that will soon be available from the LHC. Work will include the extension and optimizations of community codes for the next generation of leadership class computers, the IBM Blue Gene/Q and the Cray XE/XK, and for the dedicated hardware funded for our field by the Department of Energy. Members of our collaboration at Brookhaven National Laboratory and Columbia University worked on the design of the Blue Gene/Q, and have begun to develop software for it. Under this grant we will build upon their experience to produce high-efficiency production codes for this machine. Cray XE/XK computers with many thousands of GPU accelerators will soon be available, and the dedicated commodity clusters we obtain with DOE funding include growing numbers of GPUs. We will work with our partners in NVIDIA's Emerging Technology group to scale our existing software to thousands of GPUs, and to produce highly efficient production codes for these machines. Work under this grant will also include the development of new algorithms for the effective use of heterogeneous computers, and their integration into our codes. It will include improvements of Krylov solvers and the development of new multigrid methods in collaboration with members of the FASTMath SciDAC Institute, using their HYPRE framework, as well as work on improved symplectic integrators.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

SU-D-BRB-02: Combining a Commercial Autoplanning Engine with Database Dose Predictions to Further Improve Plan Quality

Purpose: Database dose predictions and a commercial autoplanning engine both improve treatment plan quality in different but complimentary ways. The combination of these planning techniques is hypothesized to further improve plan quality. Methods: Four treatment plans were generated for each of 10 head and neck (HN) and 10 prostate cancer patients, including Plan-A: traditional IMRT optimization using clinically relevant default objectives; Plan-B: traditional IMRT optimization using database dose predictions; Plan-C: autoplanning using default objectives; and Plan-D: autoplanning using database dose predictions. One optimization was used for each planning method. Dose distributions were normalized to 95% of the planning target volume (prostate: 8000 cGy; HN: 7000 cGy). Objectives used in plan optimization and analysis were the larynx (25%, 50%, 90%), left and right parotid glands (50%, 85%), spinal cord (0%, 50%), rectum and bladder (0%, 20%, 50%, 80%), and left and right femoral heads (0%, 70%). Results: All objectives except larynx 25% and 50% resulted in statistically significant differences between plans (Friedman’s χ{sup 2} ≥ 11.2; p ≤ 0.011). Maximum dose to the rectum (Plans A-D: 8328, 8395, 8489, 8537 cGy) and bladder (Plans A-D: 8403, 8448, 8527, 8569 cGy) were significantly increased. All other significant differences reflected a decrease in dose. Plans B-D were significantly different from Plan-A for 3, 17, and 19 objectives, respectively. Plans C-D were also significantly different from Plan-B for 8 and 13 objectives, respectively. In one case (cord 50%), Plan-D provided significantly lower dose than plan C (p = 0.003). Conclusion: Combining database dose predictions with a commercial autoplanning engine resulted in significant plan quality differences for the greatest number of objectives. This translated to plan quality improvements in most cases, although special care may be needed for maximum dose constraints. Further evaluation is warranted in a larger cohort across HN, prostate, and other treatment sites. This work is supported by Philips Radiation Oncology Systems.

60 APPLIED LIFE SCIENCES↗

Rational Optimization of Microbial Processing for High Yield CO 2 -to-Isopropanol Conversion: Cooperative Research and Development Final Report, CRADA Number CRD-20-17114

This project focuses on the production of the fuel blendstock isopropanol using a CO 2 -fixing Clostridium by metabolic engineering and process optimizations. The project will initiate from a baseline isopropanol producer and pursue isopropanol production at high carbon-conversion efficiency. We will lead engineering work by in-depth pathway analyses including thermodynamics optimization, enzyme expense analysis, metabolic robustness analysis, and -omics analysis. The isopropanol production will be optimized via genome editing followed by fermentation optimizations. This project will deliver a novel microbial process that efficiently converts waste CO 2 to isopropanol at ~g/L titer level within 18-months. This project will layout a solid knowledge basis and technology platform for renewable CO 2 valorization to bio-blendstock that help achieve Co-Optima and Shell's goals.

09 BIOMASS FUELS↗

Automating Structural Analysis of Spacecraft Vehicles

A major effort within NASA's vehicle analysis discipline has been to automate structural analysis and sizing optimization during conceptual design studies of advanced spacecraft. Traditional spacecraft structural sizing has involved detailed finite element analysis (FEA) requiring large degree-of-freedom (DOF) finite element models (FEM). Creation and analysis of these models can be time consuming and limit model size during conceptual designs. The goal is to find an optimal design that meets the mission requirements but produces the lightest structure. A structural sizing tool called HyperSizer has been successfully used in the conceptual design phase of a reusable launch vehicle and planetary exploration spacecraft. The program couples with FEA to enable system level performance assessments and weight predictions including design optimization of material selections and sizing of spacecraft members. The software's analysis capabilities are based on established aerospace structural methods for strength, stability and stiffness that produce adequately sized members and reliable structural weight estimates. The software also helps to identify potential structural deficiencies early in the conceptual design so changes can be made without wasted time. HyperSizer's automated analysis and sizing optimization increases productivity and brings standardization to a systems study. These benefits will be illustrated in examining two different types of conceptual spacecraft designed using the software. A hypersonic air breathing, single stage to orbit (SSTO), reusable launch vehicle (RLV) will be highlighted as well as an aeroshell for a planetary exploration vehicle used for aerocapture at Mars. By showing the two different types of vehicles, the software's flexibility will be demonstrated with an emphasis on reducing aeroshell structural weight. Member sizes, concepts and material selections will be discussed as well as analysis methods used in optimizing the structure. Analysis based on the HyperSizer structural sizing software will be discussed. Design trades required to optimize structural weight will be presented.

Hrinda, Glenn A.↗

Crack detection in fuel cell electrodes using a spatial filtering technique for overcoming noisy backgrounds

Image processing is a powerful tool that allows for rapid and automated data parsing in settings that occupy large variable spaces and require large data sets. Feature detection on difficultly discerned backgrounds is a subset of image processing that facilitates the extraction of quantitative metrics from otherwise subjective data. Crack detection and quantification is an important capability in polymer electrolyte membrane fuel cell quality control, failure analysis, and optimization. This work presents a technique to perform crack detection and quantification which overcomes challenges faced by commonly used image segmentation techniques. We demonstrate the use of a geometrically filtered noise‐level detection technique to select a binary threshold value from which we then quantify how cracked a sample is. Furthermore, we demonstrate the accuracy of our technique using programmatically generated test images of known crack amounts and their performance on real‐world fuel cell catalyst layer samples.

30 DIRECT ENERGY CONVERSION↗