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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 577 records · Page 32

All sources NASA NTRS DOE OSTI

DOE OSTI2023

Multi-scale modeling of the evolution of structure and properties in materials for nuclear energy applications

Nuclear energy is an important component of an overall strategy to address climate change. Idaho National Laboratory (INL) is the U.S. Department of Energy’s primary facility for research and development in nuclear science and technology for energy generation, supporting the improvement and life extension of the existing reactor fleet and the development and licensing of new reactor designs. Computational modeling is an important component of these activities, particularly in the area of materials for nuclear applications, where experimental data can be very challenging and expensive to acquire, and where data is especially scarce for new reactor designs. INL has used multi-scale modeling – linking atomistic, mesoscale, and engineering scales – to improve the ability to predict the performance of materials for nuclear energy applications. These modeling efforts make extensive of MOOSE (Multiphysics Object-Oriented Simulation Environment), a general-purpose open source finite element framework developed at INL. In this talk, I will give an overview of the approach and tools used, and several examples of application, including performance of nuclear fuels, understanding radiation-driven formation of nanoscale void and gas bubble superlattices, and powder densification through electric field assisted sintering.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2023

Multi-scale modeling of the evolution of structure and properties in materials for nuclear energy applications

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

NASA NTRS1971

Computational techniques for design optimization of thermal protection systems for the space shuttle vehicle. Volume 1: Final report

Computational techniques were developed and assimilated for the design optimization. The resulting computer program was then used to perform initial optimization and sensitivity studies on a typical thermal protection system (TPS) to demonstrate its application to the space shuttle TPS design. The program was developed in Fortran IV for the CDC 6400 but was subsequently converted to the Fortran V language to be used on the Univac 1108. The program allows for improvement and update of the performance prediction techniques. The program logic involves subroutines which handle the following basic functions: (1) a driver which calls for input, output, and communication between program and user and between the subroutines themselves; (2) thermodynamic analysis; (3) thermal stress analysis; (4) acoustic fatigue analysis; and (5) weights/cost analysis. In addition, a system total cost is predicted based on system weight and historical cost data of similar systems. Two basic types of input are provided, both of which are based on trajectory data. These are vehicle attitude (altitude, velocity, and angles of attack and sideslip), for external heat and pressure loads calculation, and heating rates and pressure loads as a function of time.

Source record↗

NASA NTRS2008

Optimization of Angular-Momentum Biases of Reaction Wheels

RBOT [RWA Bias Optimization Tool (wherein RWA signifies Reaction Wheel Assembly )] is a computer program designed for computing angular momentum biases for reaction wheels used for providing spacecraft pointing in various directions as required for scientific observations. RBOT is currently deployed to support the Cassini mission to prevent operation of reaction wheels at unsafely high speeds while minimizing time in undesirable low-speed range, where elasto-hydrodynamic lubrication films in bearings become ineffective, leading to premature bearing failure. The problem is formulated as a constrained optimization problem in which maximum wheel speed limit is a hard constraint and a cost functional that increases as speed decreases below a low-speed threshold. The optimization problem is solved using a parametric search routine known as the Nelder-Mead simplex algorithm. To increase computational efficiency for extended operation involving large quantity of data, the algorithm is designed to (1) use large time increments during intervals when spacecraft attitudes or rates of rotation are nearly stationary, (2) use sinusoidal-approximation sampling to model repeated long periods of Earth-point rolling maneuvers to reduce computational loads, and (3) utilize an efficient equation to obtain wheel-rate profiles as functions of initial wheel biases based on conservation of angular momentum (in an inertial frame) using pre-computed terms.

Lee, Clifford↗

NASA NTRS1995

Enroute flight planning: Evaluating design concepts for the development of cooperative problem-solving systems

There are many problem-solving tasks that are too complex to fully automate given the current state of technology. Nevertheless, significant improvements in overall system performance could result from the introduction of well-designed computer aids. We have been studying the development of cognitive tools for one such problem-solving task, enroute flight path planning for commercial airlines. Our goal has been two-fold. First, we have been developing specific system designs to help with this important practical problem. Second, we have been using this context to explore general design concepts to guide in the development of cooperative problem-solving systems. These design concepts are described below, along with illustrations of their application.

Smith, Philip J.↗

DOE OSTI2022

De novo design of protein homodimers containing tunable symmetric protein pockets

Function follows form in biology, and the binding of small molecules requires proteins with pockets that match the shape of the ligand. For design of binding to symmetric ligands, protein homo-oligomers with matching symmetry are advantageous as each protein subunit can make identical interactions with the ligand. Here, we describe a general approach to designing hyperstable C2 symmetric proteins with pockets of diverse size and shape. We first designed repeat proteins that sample a continuum of curvatures but have low helical rise, then docked these into C2 symmetric homodimers to generate an extensive range of C2 symmetric cavities. We used this approach to design thousands of C2 symmetric homodimers, and characterized 101 of them experimentally. Of these, the geometry of 31 were confirmed by small angle X-ray scattering and 2 were shown by crystallographic analyses to be in close agreement with the computational design models. These scaffolds provide a rich set of starting points for binding a wide range of C2 symmetric compounds.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS1983

A perspective of theoretical and applied computational fluid dynamics

The present effectiveness and future promise of computational fluid dynamics (CFD) are discussed. The CFD ideal of computer-designed flight vehicles and the progress that has been made toward its achievement, expressed in terms of primary and secondary pacing items, are also addressed. The primary pacing items listed by Chapman - grid generation, turbulence modeling, solution methodology development, and mainframe computer methods and architecture - are modified and reviewed. Important secondary pacing items in CFD development are also examined: algorithm development, complex geometry definition, and predata and postata processing. In addition, user requirements placed on CFD computer codes are defined and some problems associated with the dissemination of CFD technology are identified.

Kutler, P.↗

NASA NTRS1984

Review of NASA's (National Aeronautics and Space Administration) Numerical Aerodynamic Simulation Program

NASA has planned a supercomputer for computational fluid dynamics research since the mid-1970's. With the approval of the Numerical Aerodynamic Simulation Program as a FY 1984 new start, Congress requested an assessment of the program's objectives, projected short- and long-term uses, program design, computer architecture, user needs, and handling of proprietary and classified information. Specifically requested was an examination of the merits of proceeding with multiple high speed processor (HSP) systems contrasted with a single high speed processor system. The panel found NASA's objectives and projected uses sound and the projected distribution of users as realistic as possible at this stage. The multiple-HSP, whereby new, more powerful state-of-the-art HSP's would be integrated into a flexible network, was judged to present major advantages over any single HSP system.

Source record↗

NASA NTRS2010

High-Fidelity Roadway Modeling and Simulation

Roads are an essential feature in our daily lives. With the advances in computing technologies, 2D and 3D road models are employed in many applications, such as computer games and virtual environments. Traditional road models were generated by professional artists manually using modeling software tools such as Maya and 3ds Max. This approach requires both highly specialized and sophisticated skills and massive manual labor. Automatic road generation based on procedural modeling can create road models using specially designed computer algorithms or procedures, reducing the tedious manual editing needed for road modeling dramatically. But most existing procedural modeling methods for road generation put emphasis on the visual effects of the generated roads, not the geometrical and architectural fidelity. This limitation seriously restricts the applicability of the generated road models. To address this problem, this paper proposes a high-fidelity roadway generation method that takes into account road design principles practiced by civil engineering professionals, and as a result, the generated roads can support not only general applications such as games and simulations in which roads are used as 3D assets, but also demanding civil engineering applications, which requires accurate geometrical models of roads. The inputs to the proposed method include road specifications, civil engineering road design rules, terrain information, and surrounding environment. Then the proposed method generates in real time 3D roads that have both high visual and geometrical fidelities. This paper discusses in details the procedures that convert 2D roads specified in shape files into 3D roads and civil engineering road design principles. The proposed method can be used in many applications that have stringent requirements on high precision 3D models, such as driving simulations and road design prototyping. Preliminary results demonstrate the effectiveness of the proposed method.

Wang, Jie↗

NASA NTRS1983

Ablative thermal protection systems

The procedures used to establish the TPS (thermal protection system) design of the SRB (solid rocket booster) element of the Space Shuttle vehicle are discussed. A final evaluation of the adequacy of this design will be made from data obtained from the first five Shuttle flights. Temperature sensors installed at selected locations on the SRB structure covered by the TPS give information as a function of time throughout the flight. Anomalies are to be investigated and computer design thermal models adjusted if required. In addition, the actual TPS ablator material loss is to be measured after each flight and compared with analytically determined losses. The analytical methods of predicting ablator performance are surveyed.

Vaniman, J.↗

NASA NTRS1994

NASA-OAI HPCCP K-12 Program

The NASA-OAI High Performance Communication and Computing K- 12 School Partnership program has been completed. Cleveland School of the Arts, Empire Computech Center, Grafton Local Schools and the Bug O Nay Ge Shig School have all received network equipment and connections. Each school is working toward integrating computer and communications technology into their classroom curriculum. Cleveland School of the Arts students are creating computer software. Empire Computech Center is a magnet school for technology education at the elementary school level. Grafton Local schools is located in a rural community and is using communications technology to bring to their students some of the same benefits students from suburban and urban areas receive. The Bug O Nay Ge Shig School is located on an Indian Reservation in Cass Lake, MN. The students at this school are using the computer to help them with geological studies. A grant has been issued to the friends of the Nashville Library. Nashville is a small township in Holmes County, Ohio. A community organization has been formed to turn their library into a state of the art Media Center. Their goal is to have a place where rural students can learn about different career options and how to go about pursuing those careers. Taylor High School in Cincinnati, Ohio was added to the schools involved in the Wind Tunnel Project. A mini grant has been awarded to Taylor High School for computer equipment. The computer equipment is utilized in the school's geometry class to computationally design objects which will be tested for their aerodynamic properties in the Barberton Wind Tunnel. The students who create the models can view the test in the wind tunnel via desk top conferencing. Two teachers received stipends for helping with the Regional Summer Computer Workshop. Both teachers were brought in to teach a session within the workshop. They were selected to teach the session based on their expertise in particular software applications.

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NASA NTRS2021

Atoms to Aircraft to Spacecraft

The next generation of aerospace systems requires materials and structures that combine high performance at high utilization in short missions with the possibility of high rate production, without excessive non-recurring cost, to allow for rate flexibility and shorter structural life cycles. The development of materials and structures that offer this flexibility in rate without negatively influencing performance and economic viability will require a matching and overlapping experimental and computational design approach. The objective is to go from Atom to Airframe to Spaceframe for thermoplastic unidirectional tape based fastener-free assemblies. Thermoplastic composites are chosen as the focus because these materials allow for reversible fusion bonding in every stage of their life cycle after synthesis. Our strategy is to combine multi-scale computational approaches with multi-scale experimental activities to develop an understanding of and capabilities to manufacture custom unidirectional thermoplastic tape. This tape will be the basis for our high-rate multiple-technology manufacturing approach validated by the production of two representative demonstrators for urban air mobility vehicle structures. The multi-disciplinary team will work in an integrated manner to effectively combine computational approaches with experimental approaches at each stage of characteristic manufacturing flows. The team aims for tools and technology to quantify the thermo-rheological aspects of unidirectional tape-based production and assembly of aerospace quality thermoplastic components as well as for validated tools for unidirectional tape-based thermoplastic preform and part design and manufacture. The work will be used to design and build two demonstration structural parts characteristic for urban air mobility vehicles.

Paul Ziehl↗

DOE OSTI2023

Gate-based quantum computing for protein design

Protein design is a technique to engineer proteins by permuting amino acids in the sequence to obtain novel functionalities. However, exploring all possible combinations of amino acids is generally impossible due to the exponential growth of possibilities with the number of designable sites. The present work introduces circuits implementing a pure quantum approach, Grover’s algorithm, to solve protein design problems. Our algorithms can adjust to implement any custom pair-wise energy tables and protein structure models. Moreover, the algorithm’s oracle is designed to consist of only adder functions. Quantum computer simulators validate the practicality of our circuits, containing up to 234 qubits. However, a smaller circuit is implemented on real quantum devices. Our results show that using iterations, the circuits find the correct results among all N possibilities, providing the expected quadratic speed up of Grover’s algorithm over classical methods (i.e.,).

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS2017

Tortuosity Computations of Porous Materials using the Direct Simulation Monte Carlo

Low-density carbon fiber preforms, used as thermal protection systems (TPS) materials for planetary entry systems, have permeable, highly porous microstructures consisting of interlaced fibers. Internal gas transport in TPS is important in modeling the penetration of hot boundary-layer gases and the in-depth transport of pyrolysis and ablation products. The gas effective diffusion coefficient of a porous material must be known before the gas transport can be modeled in material response solvers; however, there are very little available data for rigid fibrous insulators used in heritage TPS.The tortuosity factor, which reflects the efficiency of the percolation paths, can be computed from the effective diffusion coefficient of a gas inside a porous material and is based on the micro-structure of the material. It is well known, that the tortuosity factor is a strong function of the Knudsen number. Due to the small characteristic scales of porous media used in TPS applications (typical pore size of the order of 50 micron), the transport of gases can occur in the rarefied and transitional regimes, at Knudsen numbers above 1. A proper way to model the gas dynamics at these conditions consists in solving the Boltzmann equation using particle-based methods that account for movement and collisions of atoms and molecules.In this work we adopt, for the first time, the Direct Simulation Monte Carlo (DSMC) method to compute the tortuosity factor of fibrous media in the rarefied regime. To enable realistic simulations of the actual transport of gases in the porous medium, digitized computational grids are obtained from X-ray micro-tomography imaging of real TPS materials. The SPARTA DSMC solver is used for simulations. Effective diffusion coefficients and tortuosity factors are obtained by computing the mean-square displacement of diffusing particles.We first apply the method to compute the tortuosity factors as a function of the Knudsen number for computationally designed materials such as random cylindrical fibers and packed bed of spheres with prescribed porosity. Results are compared to literature values obtained using random walk methods in the rarefied and transitional regime and a finite-volume method for the continuum regime. We then compute tortuosity factors for a real carbon fiber material with a transverse isotropic structure (FiberForm), quantifying differences between through-thickness and in-plain tortuosities at various Knudsen regimes.

Tortuosity↗

NASA NTRS1987

EA-6B high-lift wing modifications

NASA-Langley has accomplished the computational design and experimental verification of EA-6B aircraft wing modifications for improved high lift capability. The modifications are comparatively simple, and attempt to improve low speed high lift performance while maintaining high speed cruise efficiency. Several two- and three-dimensional low speed and transonic computational techniques were employed, together with extensive wind tunnel tests. The modified inboard and outboard edge slat/flap system sections yielded efficiency improvements that were verified by three-dimensional wind tunnel experiments to amount to an 11-percent wing-body lift coefficient enhancement at low speed.

Waggoner, E. G.↗

NASA NTRS1996

Aerodynamic Influence Coefficient Computations Using Euler/Navier-Stokes Equations on Parallel Computers

Modem design requirements for an aircraft push current technologies used in the design process to their limit or sometimes require more advanced technologies to meet the requirement. New design requirements always demand to improve the operational performance. Accurate prediction of aerodynamic coefficients is essential to improve the performance. For example, in the design of an advanced subsonic civil transport, since the fluid flow at transonic regime shows strong nonlinearities, high fidelity equations, such as the Euler or Navier-Stokes equations predict flow characteristics more accurately than the linear aerodynamics, which are widely used in the current design process However, high fidelity flow equations are computationally expensive and require an order of magnitude longer time to obtain aerodynamic coefficients required in the design. Parallel computing is one possibility to cut down the computational turn-around time in using high fidelity equations so that high fidelity equations would be incorporated into the design process. By doing so, high fidelity equations would be used in the routine design process. This work will demonstrate the feasibility of using high fidelity flow equations in a design process by computing aerodynamic influence coefficients of a wing-body-empennage configuration on a multiple-instruction, multiple-data parallel computer.

Byun, Chansup↗

DOE OSTI2020

Accelerated cryo-EM-guided determination of three-dimensional RNA-only structures

The discovery and design of biologically important RNA molecules is outpacing three-dimensional structural characterization. In this work, we demonstrate that cryo-electron microscopy can routinely resolve maps of RNA-only systems and that these maps enable subnanometer-resolution coordinate estimation when complemented with multidimensional chemical mapping and Rosetta DRRAFTER computational modeling. Furthermore ,this hybrid ‘Ribosolve’ pipeline detects and falsifies homologies and conformational rearrangements in 11 previously unknown 119- to 338-nucleotide protein-free RNA structures: full-length Tetrahymena ribozyme, hc16 ligase with and without substrate, full-length Vibrio cholerae and Fusobacterium nucleatum glycine riboswitch aptamers with and without glycine, Mycobacterium SAM-IV riboswitch with and without S-adenosylmethionine, and the computer-designed ATP-TTR-3 aptamer with and without AMP. Simulation benchmarks, blind challenges, compensatory mutagenesis, cross-RNA homologies and internal controls demonstrate that Ribosolve can accurately resolve the global architectures of RNA molecules but does not resolve atomic details. These tests offer guidelines for making inferences in future RNA structural studies with similarly accelerated throughput.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2024

De novo design of miniprotein antagonists of cytokine storm inducers

Cytokine release syndrome (CRS), commonly known as cytokine storm, is an acute systemic inflammatory response that is a significant global health threat. Interleukin-6 (IL-6) and interleukin-1 (IL-1) are key pro-inflammatory cytokines involved in CRS and are hence critical therapeutic targets. Current antagonists, such as tocilizumab and anakinra, target IL-6R/IL-1R but have limitations due to their long half-life and systemic anti-inflammatory effects, making them less suitable for acute or localized treatments. Here we present the de novo design of small protein antagonists that prevent IL-1 and IL-6 from interacting with their receptors to activate signaling. The designed proteins bind to the IL-6R, GP130 (an IL-6 co-receptor), and IL-1R1 receptor subunits with binding affinities in the picomolar to low-nanomolar range. X-ray crystallography studies reveal that the structures of these antagonists closely match their computational design models. In a human cardiac organoid disease model, the IL-1R antagonists demonstrated protective effects against inflammation and cardiac damage induced by IL-1β. These minibinders show promise for administration via subcutaneous injection or intranasal/inhaled routes to mitigate acute cytokine storm effects.

60 APPLIED LIFE SCIENCES↗