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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 181 records · Page 10

GronOR: Scalable and Accelerated Nonorthogonal Configuration Interaction for Molecular Fragment Wave Functions

GronOR is a program package for nonorthogonal configuration interaction calculations. Electronic wave functions are constructed in terms of antisymmetrized products of multiconfiguration molecular fragment wave functions. The computational complexity of the nonorthogonal methodologies implemented in GronOR applied to large molecular assemblies requires a design that takes full advantage of massively parallel supercomputer architectures and accelerator technologies. This work describes the implementation strategy and resulting performance characteristics. In addition to parallelization and acceleration, the software development strategy includes aspects of fault resiliency and heterogeneous computing. The program was designed for large-scale supercomputers but also runs effectively on small clusters and workstations for small molecular systems. GronOR is available as open source to the scientific community.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Iterative Importance Sampling Algorithms for Parameter Estimation

In parameter estimation problems one computes a posterior distribution over uncertain parameters defined jointly by a prior distribution, a model, and noisy data. Markov chain Monte Carlo (MCMC) is often used for the numerical solution of such problems. An alternative to MCMC is importance sampling, which can exhibit near perfect scaling with the number of cores on high performance computing systems because samples are drawn independently. However, finding a suitable proposal distribution is a challenging task. Several sampling algorithms have been proposed over the past years that take an iterative approach to constructing a proposal distribution. We investigate the applicability of such algorithms by applying them to two realistic and challenging test problems, one in subsurface flow, and one in combustion modeling. More specifically, we implement importance sampling algorithms that iterate over the mean and covariance matrix of Gaussian or multivariate t-proposal distributions. Our implementation leverages massively parallel computers, and we present strategies to initialize the iterations using “coarse” MCMC runs or Gaussian mixture models.

97 MATHEMATICS AND COMPUTING↗

Parallelizing autotuning for HPC applications: Unveiling the potential of the speculation strategy in Bayesian optimization

In the exascale computing era, tuning High-Performance Computing (HPC) applications has become a significant computational challenge. Although Bayesian optimization (BO) has emerged as a promising tool for HPC performance tuning, the BO workflow is inherently sequential (i.e., one function evaluation at a time) and cannot leverage the huge amount of parallel resources present in modern supercomputers, resulting in a considerable underutilization of their computational capabilities. This paper explores the trade-off between search quality and parallelism in BO, investigating a diverse set of methods. Building upon both previous approaches from the literature and novel methodologies introduced in this work, our study provides a deep analysis to accelerate BO performance tuning. By examining a set of synthetic functions and practical HPC applications, our exploration analyzes the interaction among various BO methods for parallelization, the quantity of parallel resources, the runtime distribution of target HPC applications, and the costs associated with different search orchestration mechanisms that have been overlooked in previous studies. Compared to sequential BO, our novel methodology achieves comparable quality while demonstrating robust scalability in search time as the amount of parallel resources increases; it also outperforms a state-of-the-art tuner, which supports parallelization, achieving up to 3.67x faster search time. We provide high-value insights for practitioners seeking to leverage the power of parallel computing for efficient HPC application tuning. Additionally, to further assist researchers in accelerating the performance tuning of their HPC applications, we provide an extension of an existing open-source tuning framework that incorporates our methods.

Bayesian optimization↗

Garnet-Type Solid-State Electrolytes: Materials, Interfaces, and Batteries

Solid-state batteries with desirable advantages, including high-energy density, wide temperature tolerance, and fewer safety-concerns, have been considered as a promising energy storage technology to replace organic liquid electrolyte-dominated Li-ion batteries. Solid-state electrolytes (SSEs) as the most vital component in solid-state batteries largely lead the future battery development. Among different types of solid-state electrolytes, garnet-type Li 7 La 3 Zr 2 O 12 (LLZO) solid-state electrolytes have particularly high ionic conductivity (10 –3 to 10 –4 S/cm) and good chemical stability against Li metal, offering a great opportunity for solid-state Li-metal batteries. Since the discovery of garnet-type LLZO in 2007, there has been an increasing interest in the development of garnet-type solid-state electrolytes and all solid-state batteries. Garnet-type electrolyte has been considered one of the most promising and important solid-state electrolytes for batteries with potential benefits in energy density, electrochemical stability, high temperature stability, and safety. In this Review, we will survey recent development of garnet-type LLZO electrolytes with discussions of experimental studies and theoretical results in parallel, LLZO electrolyte synthesis strategies and modifications, stability of garnet solid electrolytes/electrodes, emerging nanostructure designs, degradation mechanisms and mitigations, and battery architectures and integrations. We will also provide a target-oriented research overview of garnet-type LLZO electrolyte and its application in various types of solid-state battery concepts (e.g., Li-ion, Li–S, and Li–air), and we will demonstrate opportunities and perspectives as guides for future development of solid electrolytes and solid-state batteries.

25 ENERGY STORAGE↗

Quantum limits on optical phase estimation accuracy from classical rate-distortion theory

The classical information-theoretic lower bound on the distortion of a random variable upon transmission through a noisy channel is applied to quantum-optical phase estimation. An approach for obtaining Bayesian lower bounds on the phase estimation accuracy is described that employs estimates of the classical capacity of the relevant quantum-optical channels. The Heisenberg limit for lossless phase estimation is derived for arbitrary probe state and prior distributions of the phase, and shot-noise scaling of the phase accuracy is established in the presence of nonzero loss for a parallel entanglement-assisted strategy with a single probe mode.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Machine and Application Aware Partitioning for Adaptive Mesh Refinement Applications. In: HPDC '17 Proceedings of the 26th International Symposium on High-Performance Parallel and Distributed Computing

Load balancing and partitioning are critical when it comes to parallel computations. Popular partitioning strategies based on space filling curves focus on equally dividing work. The partitions produced are independent of the architecture or the application. Given the ever-increasing relative cost of data movement and increasing heterogeneity of our architectures, it is no longer sufficient to only consider an equal partitioning of work. Minimizing communication costs are equally if not more important. Our hypothesis is that an unequal partitioning that minimizes communication costs significantly can scale and perform better than conventional equal-work partitioning schemes. This tradeoff is dependent on the architecture as well as the application. We validate our hypothesis in the context of a finite-element computation utilizing adaptive mesh-refinement. Our central contribution is a new partitioning scheme that minimizes the overall runtime of subsequent computations by performing architecture and application-aware non-uniform work assignment in order to decrease time to solution, primarily by minimizing data-movement. We evaluate our algorithm by comparing it against standard space-filling curve based partitioning algorithms and observing time-to-solution as well as energy-to-solution for solving Finite Element computations on adaptively refined meshes. We demonstrate excellent scalability of our new partition algorithm up to $262,144$ cores on ORNL's Titan and demonstrate that the proposed partitioning scheme reduces overall energy as well as time-to-solution for application codes by up to 22.0%.

Fernando, Milinda↗

Computational Algorithms for Unit Commitment with AC Power Flows (Final Report)

Security-constrained unit commitment (SCUC) is a key component in power system operations. When AC power flow constraints are considered in the SCUC model (AC-SCUC), the problem becomes extremely difficult due to its discrete and non-convex nature, as described in “Grid Optimization Competition Challenge 3 Problem Formulation (GOCC)”. There are four main challenges: (i) Discrete decisions regarding unit online/offline status and start-up/shut-down procedures for every single unit. The number of discrete decision variables increases considerably when a system integrates multiple generators; (ii) Configuration-based combined-cycle formulations, and multi-commodity models that include ramping products, spin/non-spin products, and regulation up/down products. The combined-cycle units introduce additional discrete decision variables and auxiliary service products further complicate the model by connecting multi-commodity products’ continuous and discrete variables; (iii) SCUC models with AC power flow constraints are far more complex due to massive bilinear terms in the large-scale nonlinear power balance equations. The nonlinear power balance equations are further complicated by the discrete step control variables of shunts; (iv) N − 1 contingency analysis. The size of the model increases linearly with the number of contingencies considered, greatly increasing the size of the optimization model. Accordingly, there is an emergent need to develop a robust algorithm capable of deriving a high-quality solution in a short time and passing through contingency tests simultaneously. In this project, we explore innovative techniques to address this challenging problem by integrating advanced polyhedral theory, approximation methods, relaxation strategies, decomposition techniques, and parallel computing. Each technique approaches the problem from a different perspective, leveraging its specific strengths to tackle distinct challenges. Each individual method has demonstrated its effectiveness in the PI’s previous research. Their integration is expected to significantly reduce the computational time required to solve the proposed complex problem. Successful completion of this project has the potential to transform the industry by enhancing optimization solvers capable of handling large-scale day-ahead energy market clearing models within strict time constraints, while incorporating AC power flow constraints. This advancement will lead to reduced overall generation costs and, consequently, increased social welfare.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

The DOE photovoltaics program

As part of the National Solar Energy program, the US Department of Energy is now engaged in the development of technically feasible, low cost candidate component and system technologies to the point where technical readiness can be demonstrated by 1982. The overall strategy is to pursue parallel options that continue to show promise of meeting the program goals, thus increasing the probability that at least one technology will be successful. Included in technology development are both flat plate solar collectors and concentrator solar collectors, as well as the balance of system components, such as structures, power conditioning, power controls, protection, and storage. Generally, these last items are common to both flat plate and concentrator systems, but otherwise there is considerable disparity in design philosophy, photovoltaic cell requirements, and possible applications between the two systems. Objectives for research activities at NASA Lewis for stand alone applications, and at Sandia Laboratories where intermediate load center applications are addressed, are highlighted as well as college projects directed by Oak Ridge National Laboratory, and international applications managed by the Solar Energy Research Institute. Joint DOD/DOE effects for military applications are also summarized.

Ferber, R. R.↗

Implementation of the Lanczos method for structural vibration analysis on a parallel computer

The use of the Lanczos method in a parallel environment is investigated by implementing the algorithm for structural vibration problems on a parallel computer. It is shown that introducing shifts, assigning each processor a different region in the eigenvalue spectrum, and implementing the Lanczos method in parallel is an effective strategy for speeding up calculations. Test problem results include examples of the 'Lanczos phenomenon' where roundoff error in the vector orthogonalization can result in spurious eigenvalues which must be identified and discarded. The calculation strategy described here permits straightforward determination of these spurious eigenvalues. It is demonstrated that significant speedups in calculation time can be realized over traditional sequential methods.

Bostic, S. W.↗

Airborne radar technology for windshear detection

The objectives and accomplishments of the two-and-a-half year effort to describe how returns from on-board Doppler radar are to be used to detect the presence of a wind shear are reported. The problem is modeled as one of first passage in terms of state variables, the state estimates are generated by a bank of extended Kalman filters working in parallel, and the decision strategy involves the use of a voting algorithm for a series of likelihood ratio tests. The performance issue for filtering is addressed in terms of error-covariance reduction and filter divergence, and the performance issue for detection is addressed in terms of using a probability measure transformation to derive theoretical expressions for the error probabilities of a false alarm and a miss.

Hibey, Joseph L.↗

Graphics applications utilizing parallel processing

The results are presented of research conducted to develop a parallel graphic application algorithm to depict the numerical solution of the 1-D wave equation, the vibrating string. The research was conducted on a Flexible Flex/32 multiprocessor and a Sequent Balance 21000 multiprocessor. The wave equation is implemented using the finite difference method. The synchronization issues that arose from the parallel implementation and the strategies used to alleviate the effects of the synchronization overhead are discussed.

Rice, John R.↗

An object-oriented approach to nested data parallelism

This paper describes an implementation technique for integrating nested data parallelism into an object-oriented language. Data-parallel programming employs sets of data called 'collections' and expresses parallelism as operations performed over the elements of a collection. When the elements of a collection are also collections, then there is the possibility for 'nested data parallelism.' Few current programming languages support nested data parallelism however. In an object-oriented framework, a collection is a single object. Its type defines the parallel operations that may be applied to it. Our goal is to design and build an object-oriented data-parallel programming environment supporting nested data parallelism. Our initial approach is built upon three fundamental additions to C++. We add new parallel base types by implementing them as classes, and add a new parallel collection type called a 'vector' that is implemented as a template. Only one new language feature is introduced: the 'foreach' construct, which is the basis for exploiting elementwise parallelism over collections. The strength of the method lies in the compilation strategy, which translates nested data-parallel C++ into ordinary C++. Extracting the potential parallelism in nested 'foreach' constructs is called 'flattening' nested parallelism. We show how to flatten 'foreach' constructs using a simple program transformation. Our prototype system produces vector code which has been successfully run on workstations, a CM-2, and a CM-5.

Sheffler, Thomas J.↗

Control of Wind Tunnel Operations Using Neural Net Interpretation of Flow Visualization Records

Neural net control of operations in a small subsonic/transonic/supersonic wind tunnel at Lewis Research Center is discussed. The tunnel and the layout for neural net control or control by other parallel processing techniques are described. The tunnel is an affordable, multiuser platform for testing instrumentation and components, as well as parallel processing and control strategies. Neural nets have already been tested on archival schlieren and holographic visualizations from this tunnel as well as recent supersonic and transonic shadowgraph. This paper discusses the performance of neural nets for interpreting shadowgraph images in connection with a recent exercise for tuning the tunnel in a subsonic/transonic cascade mode of operation. That mode was operated for performing wake surveys in connection with NASA's Advanced Subsonic Technology (AST) noise reduction program. The shadowgraph was presented to the neural nets as 60 by 60 pixel arrays. The outputs were tunnel parameters such as valve settings or tunnel state identifiers for selected tunnel operating points, conditions, or states. The neural nets were very sensitive, perhaps too sensitive, to shadowgraph pattern detail. However, the nets exhibited good immunity to variations in brightness, to noise, and to changes in contrast. The nets are fast enough so that ten or more can be combined per control operation to interpret flow visualization data, point sensor data, and model calculations. The pattern sensitivity of the nets will be utilized and tested to control wind tunnel operations at Mach 2.0 based on shock wave patterns.

Buggele, Alvin E.↗

A MIMD implementation of a parallel Euler solver for unstructured grids

A mesh-vertex finite volume scheme for solving the Euler equations on triangular unstructured meshes is implemented on a MIMD (multiple instruction/multiple data stream) parallel computer. Three partitioning strategies for distributing the work load onto the processors are discussed. Issues pertaining to the communication costs are also addressed. We find that the spectral bisection strategy yields the best performance. The performance of this unstructured computation on the Intel iPSC/860 compares very favorably with that on a one-processor CRAY Y-MP/1 and an earlier implementation on the Connection Machine.

Venkatakrishnan, V.↗

Computations of Boiling in Microgravity

The absence (or reduction) of gravity, can lead to major changes in boiling heat transfer. On Earth, convection has a major effect on the heat distribution ahead of an evaporation front, and buoyancy determines the motion of the growing bubbles. In microgravity, convection and buoyancy are absent or greatly reduced and the dynamics of the growing vapor bubbles can change in a fundamental way. In particular, the lack of redistribution of heat can lead to a large superheat and explosive growth of bubbles once they form. While considerable efforts have been devoted to examining boiling experimentally, including the effect of microgravity, theoretical and computational work have been limited. Here, the growth of boiling bubbles is studied by direct numerical simulations where the flow field is fully resolved and the effects of inertia, viscosity, surface deformation, heat conduction and convection, as well as the phase change, are fully accounted for. Boiling involves both fluid flow and heat transfer and thus requires the solution of the Navier-Stokes and the energy equations. The numerical method is based on writing one set of governing transport equations which is valid in both the liquid and vapor phases. This local, single-field formulation incorporates the effect of the interface in the governing equations as source terms acting only at the interface. These sources account for surface tension and latent heat in the equations for conservation of momentum and energy as well as mass transfer across the interface due to phase change. The single-field formulation naturally incorporates the correct mass, momentum and energy balances across the interface. Integration of the conservation equations across the interface directly yields the jump conditions derived in the local instant formulation for two-phase systems. In the numerical implementation, the conservation equations for the whole computational domain (both vapor and liquid) are solved using a stationary grid and the phase boundary is followed by a moving unstructured two-dimensional grid. While two-dimensional simulations have been used for preliminary studies and to examine the resolution requirement, the focus is on fully three-dimensional simulations. The numerical methodology, including the parallelization and grid refinement strategy is discussed, and preliminary results shown. For buoyancy driven flow, the heat transfer is in good agreement with experimental correlations. The changes when gravity is turned off and/or fluid shear is added are discussed, as well as the difference between simulations of a layer freely releasing bubbles versus simulations using only one wavelength initial perturbation. Figure 1 shows the early stages of the formation of a three-dimensional bubble from a thin vapor layer. The boundary conditions are periodic in the x and y direction, the bottom is a hot and the top allows a free outflow. The jagged edge of the surface close to the bottom of the computational domain is due to some of the surface elements being on the other side of the domain and some elements not plotted by our plotting routine. In the second figure, we show the temperature distribution through two perpendicular planes.

Tryggvason, G.↗

Comprehensive Modeling and Analysis of Rotorcraft Variable Speed Propulsion System With Coupled Engine/Transmission/Rotor Dynamics

This project develops comprehensive modeling and simulation tools for analysis of variable rotor speed helicopter propulsion system dynamics. The Comprehensive Variable-Speed Rotorcraft Propulsion Modeling (CVSRPM) tool developed in this research is used to investigate coupled rotor/engine/fuel control/gearbox/shaft/clutch/flight control system dynamic interactions for several variable rotor speed mission scenarios. In this investigation, a prototypical two-speed Dual-Clutch Transmission (DCT) is proposed and designed to achieve 50 percent rotor speed variation. The comprehensive modeling tool developed in this study is utilized to analyze the two-speed shift response of both a conventional single rotor helicopter and a tiltrotor drive system. In the tiltrotor system, both a Parallel Shift Control (PSC) strategy and a Sequential Shift Control (SSC) strategy for constant and variable forward speed mission profiles are analyzed. Under the PSC strategy, selecting clutch shift-rate results in a design tradeoff between transient engine surge margins and clutch frictional power dissipation. In the case of SSC, clutch power dissipation is drastically reduced in exchange for the necessity to disengage one engine at a time which requires a multi-DCT drive system topology. In addition to comprehensive simulations, several sections are dedicated to detailed analysis of driveline subsystem components under variable speed operation. In particular an aeroelastic simulation of a stiff in-plane rotor using nonlinear quasi-steady blade element theory was conducted to investigate variable speed rotor dynamics. It was found that 2/rev and 4/rev flap and lag vibrations were significant during resonance crossings with 4/rev lagwise loads being directly transferred into drive-system torque disturbances. To capture the clutch engagement dynamics, a nonlinear stick-slip clutch torque model is developed. Also, a transient gas-turbine engine model based on first principles mean-line compressor and turbine approximations is developed. Finally an analysis of high frequency gear dynamics including the effect of tooth mesh stiffness variation under variable speed operation is conducted including experimental validation. Through exploring the interactions between the various subsystems, this investigation provides important insights into the continuing development of variable-speed rotorcraft propulsion systems.

DeSmidt, Hans A.↗

Overview of NASA Gateway Lunar Dust Mitigation and Contamination Modeling and Analysis

The planned NASA Artemis campaign has several lunar surface missions in which the NASA Gateway is the waypoint between lunar orbit and the lunar surface for Human Lander System (HLS). Each of these missions is an opportunity for lunar dust to be introduced into the Gateway environment, post surface mission, potentially causing end of life (EOL) performance degradation due to lunar dust contamination of sensitive hardware and systems on the exterior of Gateway and Visiting Vehicles. The Gateway Systems Engineering and Integration (SE&I) and Induced Environments teams are addressing the challenge of lunar dust with a two-pronged approach. Characterization of the lunar dust induced environment around Gateway and contamination risk is accomplished with a comprehensive physics-based framework, the Gateway On-orbit Lunar Dust Modeling and Analysis Program (GOLDMAP), which is currently in development. Analysis results from GOLDMAP define Gateway-level induced environments requirements and are flowed to elements and subsystems. In parallel, a dust mitigation strategy is being developed with a focus on lunar dust protection, dust mitigation technologies, mitigation and testing guidance, and cross-program coordination and is informed by outputs from GOLDMAP analyses. Activities supporting both components include hardware susceptibility assessments and testing, and scientific experiments on lunar regolith.

Gateway↗