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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 1,351 records · Page 75

DeepHyper: Asynchronous Hyperparameter Search for Deep Neural Networks

Hyperparameters employed by deep learning (DL) methods play a substantial role in the performance and reliability of these methods in practice. Unfortunately, finding performance-optimizing hyperparameter settings is a notoriously difficult task. Hyperparameter search methods typically have limited production-strength implementations or do not target scalability within a highly parallel machine, portability across different machines, experimental comparison between different methods, and tighter integration with workflow systems. In this paper, we present DeepHyper, a Python package that provides a common interface for the implementation and study of scalable hyperparameter search methods. It adopts the Balsam workflow system to hide the complexities of running large numbers of hyperparameter configurations in parallel on high-performance computing (HPC) systems. We implement and study asynchronous model-based search methods that consist of sampling a small number of input hyperparameter configurations and progressively fitting surrogate models over the input-output space until exhausting a user-defined budget of evaluations. We evaluate the efficacy of these methods relative to approaches such as random search, genetic algorithms, Bayesian optimization, and hyperband on DL benchmarks on CPU- and GPU-based HPC systems.

Balaprakash, Prasanna↗

Cobalt-Based Nonprecious Metal Catalysts Derived from Metal–Organic Frameworks for High-Rate Hydrogenation of Carbon Dioxide

The development of cost-effective catalysts with both high activity and selectivity for carbon–oxygen bond activation is a major challenge and has important ramifications for making value-added chemicals from carbon dioxide (CO 2 ). Herein, we present a one-step pyrolysis of metal organic frameworks that yields highly dispersed cobalt nanoparticles embedded in a carbon matrix which shows exceptional catalytic activity in the reverse water gas shift reaction. Incorporation of nitrogen into the carbon-based supports resulted in increased reaction activity and selectivity toward carbon monoxide (CO), likely because of the formation of a Mott–Schottky interface. At 300 °C and a high space velocity of 300 000 mL g –1 h –1 , the catalyst exhibited a CO 2 conversion rate of 122 μmolCO 2 g –1 s –1 , eight times higher than that of a reference Cu/ZnO/Al 2 O 3 catalyst. Our experimental and computational results suggest that nitrogen-doping lowers the energy barrier for the formation of formate intermediates (CO 2 * + H* → COOH* + *), in addition to the redox mechanism (CO 2 * + * → CO* + O*). This enhancement is attributed to the efficient electron transfer at the cobalt–support interface, leading to higher hydrogenation activity and opening new avenues for the development of CO 2 conversion technology.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Understanding the Role of Interfaces for Water Management in Platinum Group Metal-Free Electrodes in Polymer Electrolyte Fuel Cells

For this study, a systematic analysis, both experimental and model-assisted, has been performed over three main configurations of platinum group metal-free (PGM-free) electrodes in polymer electrolyte fuel cells (PEFCs): Catalyst-coated membrane CCM technology is being compared to the gas-diffusion electrode (GDE) method of electrode fabrication and juxtaposed to a hybrid/combined GDE-CCM method of membrane-electrode assembly (MEA) fabrication. The corresponding electrodes were evaluated for their electrochemical performance, modeled, and studied with in situ and operando X-ray computed tomography (X-ray CT). The study establishes that through-thickness inhomogeneities play the most important role in water withdrawal/water management and affect most significantly PGM-free PEFC performance. The catalyst integration technique results in formation of interfacial regions with increased porosity and surface roughness. These regions form critical interfaces de facto responsible for flooding type behavior of the PEFC as shown for a first time by operando X-ray CT. The computational model shows that the PEFC performance critically depends on liquid water formation and transport at cold and wet conditions.

25 ENERGY STORAGE↗

PaRSEC: Scalability, flexibility, and hybrid architecture support for task-based applications in ECP

This paper highlights the most significant enhancements made to PaRSEC, a scalable task-based runtime system designed for hybrid machines, during the Exascale Computing Project (ECP). The enhancements focus on expanding the capabilities of PaRSEC to address the evolving landscape of parallel computing. Notable achievements include the integration of support for three major types of accelerators (NVIDIA, AMD, and Intel GPUs), the refinement and increased flexibility of the communication subsystem, and the introduction of new programming interfaces tailored for irregular applications. Additionally, the project resulted in the development of powerful debugging and performance analysis tools aimed at assisting users in understanding and optimizing their applications. We present a comprehensive demonstration of these advancements through a series of benchmarks and applications within ECP and beyond, thereby showcasing the enhanced capabilities of PaRSEC across the diverse architectures within the ECP, providing valuable insights into the runtime system’s adaptability and performance across varied computing environments.

Bouteiller, Aurelien↗

Domaine-Specific Runtime to Orchestrate Computation on Heterogeneous Platforms

Task-based runtime systems in the past have sought to exploit inherent asynchronicity in the application execution to reduce overall runtime. In the last decade focus shifted to supporting the heterogeneity that is increasingly prevalent in high-performance computing systems. However, existing task-based runtime systems, being general, come with a challenging set of issues such as the complexity of abstractions and overheads. And they still leave much of the burden of exposing the parallelism on the application developers who also have to fit their applications to the runtime systems’ interfaces. In this paper we take a different approach for applications to target heterogeneous systems through domain-specific run-times. Our design aspires to leverage the domain-specific knowledge of a focused class of scientific simulations to pragmatically orchestrate computations in the simulations.

97 MATHEMATICS AND COMPUTING↗

A general framework for substructuring-based domain decomposition methods for models having nonlocal interactions [including apppendix B]

A rigorous mathematical framework is provided for a substructuring-based domain-decomposition approach for nonlocal problems that feature interactions between points separated by a finite distance. Here, by substructuring it is meant that a traditional geometric configuration for local partial differential equation problems is used in which a computational domain is subdivided into non-overlapping subdomains. In the nonlocal setting, this approach is substructuring-based in the sense that those subdomains interact with neighboring domains over interface regions having finite volume, in contrast to the local PDE setting in which interfaces are lower dimensional manifolds separating abutting subdomains Key results include the equivalence between the global, single-domain nonlocal problem and its multi-domain reformulation, both at the continuous and discrete levels. These results provide the rigorous foundation necessary for the development of efficient solution strategies for nonlocal domain-decomposition methods.

97 MATHEMATICS AND COMPUTING↗

A general framework for substructuring-based domain decomposition methods for models having nonlocal interactions [minus appendix B]

A rigorous mathematical framework is provided for a substructuring-based domain-decomposition approach for nonlocal problems that feature interactions between points separated by a finite distance. Here, by substructuring it is meant that a traditional geometric configuration for local partial differential equation problems is used in which a computational domain is subdivided into non-overlapping subdomains. In the nonlocal setting, this approach is substructuring-based in the sense that those subdomains interact with neighboring domains over interface regions having finite volume, in contrast to the local PDE setting in which interfaces are lower dimensional manifolds separating abutting subdomains Key results include the equivalence between the global, single-domain nonlocal problem and its multi-domain reformulation, both at the continuous and discrete levels. These results provide the rigorous foundation necessary for the development of efficient solution strategies for nonlocal domain-decomposition methods.

97 MATHEMATICS AND COMPUTING↗

AIMES Final Technical Report

Many important advances in science and engineering are due to large-scale distributed computing. Notwithstanding this reliance, we are still learning how to design and deploy large-scale production Distributed Computing Infrastructures (DCI). The AIMES project was conceived against this backdrop, following on the heels of a comprehensive survey of scienti c distributed applications [1]. The survey established, arguably for the rst time, the relationship between infrastructure and scienti c distributed applications. It examined well known contributors to the complexity associated with infrastructure, such as inconsistent internal and external interfaces, and demonstrated the correlation with application brittleness. It discussed how infrastructure complexity reinforces the challenges inherent in developing distributed applications.

97 MATHEMATICS AND COMPUTING↗

Preliminary Development of a Nuclide Inventory Code for HTGR

Nuclide inventory calculation for a reactor core is the basis of radiation protection, shielding design and radioactive environmental impact assessment of the power plant. HTR-PM (high-temperature gas-cooled reactor pebble-bed module) under construction in China is one of the candidates for Gen-IV advanced nuclear power system.1 In the design stage of HTR-PM, KORIGEN has been utilized in the inventory calculation.2 However, the current version of KORIGEN was developed several decades ago. In order to improve the design capability of the analysis code package for HTR-PM, a new computer code for nuclide inventory calculation called NUIT (Nuclide Inventory Tool) is being developed based on the DEPTH3 code. The NUIT code tries to utilize accurate and efficient burnup solvers, incorporate well-validated and most recent nuclear data libraries, and provide user-friendly IO interface. This paper presents the preliminary work in the development of NUIT.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

New systems in MOOSE

The Multiphysics Object-Oriented Simulation Environment (MOOSE) serves as a common library of classes between applications developed for advanced reactor analysis, fusion device engineering, spent fuel cask analysis, geochemistry studies, among other fields. These applications drive the development of the framework to meet their needs. Systems in MOOSE group capabilities that share a common purpose and generally common code. They can be leveraged by all downstream applications, providing extensive code re-use and shared maintenance. They facilitate the discovery by new users of the classes meeting at least partially their needs, and offer the same opportunities for customization as other systems. The addition of a new system to MOOSE opens new ways of solving or discretizing nonlinear problems, of performing distributed postprocessing, and a plethora of other needs. While new systems can be introduced in downstream applications rather than at the framework level, the framework team monitors common needs across the community and often triggers their addition. Documentation, training material, development needs can be centralized, limiting duplicated work across the community. The last three years have seen a large expansion in the capabilities of MOOSE. The supporting role of the framework in the Nuclear Energy Advanced Modeling and Simulation (NEAMS) program has created numerous feature requests to support neutronics, thermal hydraulics, computational fluid dynamics and thermo-mechanics simulations in the Griffin, SAM, Pronghorn and Bison applications respectively. Similarly, laboratory-directed research and development (LDRD) projects in additive manufacturing, high-Reynolds flow simulations, structure optimization also necessitate an expansion of the framework capabilities. This summary reports on the new systems created in MOOSE, their design, their capabilities and some of the relevant interfaces.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗

GALACTIC COSMIC-RAY INTENSITY MODULATION BY COROTATING INTERACTION REGION STREAM INTERFACES AT 1 au

We present a new model that couples galactic cosmic-ray (GCR) propagation with magnetic turbulence transport and the MHD background evolution in the heliosphere. The model is applied to the problem of the formation of corotating interaction regions (CIRs) during the last solar minimum from the period between 2007 and 2009. The numerical model simultaneously calculates the large-scale supersonic solar wind properties and its small-scale turbulent content from 0.3 au to the termination shock. Cosmic rays are then transported through the background, and thus computed, with diffusion coefficients derived from the solar wind turbulent properties, using a stochastic Parker approach. Our results demonstrate that GCR variations depend on the ratio of diffusion coefficients in the fast and slow solar winds. Stream interfaces inside the CIRs always lead to depressions of the GCR intensity. On the other hand, heliospheric current sheet (HCS) crossings do not appreciably affect GCR intensities in the model, which is consistent with the two observations under quiet solar wind conditions. Therefore, variations in diffusion coefficients associated with CIR stream interfaces are more important for GCR propagation than the drift effects of the HCS during a negative solar minimum.

79 ASTRONOMY AND ASTROPHYSICS↗

Five years of ForTrilinos ECP

The ForTrilinos subproject of the Exascale Computing Project (ECP) was initiated to bring the capabilities and scalability of the Trilinos numerical solver collection to Fortran scientific application codes. A novel Fortran extension to the Simplified Wrapper and Interface Generator (SWIG) tool, which automatically generates Fortran bindings from existing C/C++ library code, has been applied to key Trilinos solver libraries to generate the new ForTrilinos libraries. SWIG-Fortran has additionally been used to generate new Fortran compatibility layers for additional scientific libraries and applications. This report summarizes the products and impact of the ForTrilinos subproject.

97 MATHEMATICS AND COMPUTING↗

Teaching Computational Reproducibility for Neuroimaging

We describe a project-based introduction to reproducible and collaborative neuroimaging analysis. Traditional teaching on neuroimaging usually consists of a series of lectures that emphasize the big picture rather than the foundations on which the techniques are based. The lectures are often paired with practical workshops in which students run imaging analyses using the graphical interface of specific neuroimaging software packages. Our experience suggests that this combination leaves the student with a superficial understanding of the underlying ideas, and an informal, inefficient, and inaccurate approach to analysis. To address these problems, we based our course around a substantial open-ended group project. This allowed us to teach: (a) computational tools to ensure computationally reproducible work, such as the Unix command line, structured code, version control, automated testing, and code review and (b) a clear understanding of the statistical techniques used for a basic analysis of a single run in an MR scanner. The emphasis we put on the group project showed the importance of standard computational tools for accuracy, efficiency, and collaboration. The projects were broadly successful in engaging students in working reproducibly on real scientific questions. We propose that a course on this model should be the foundation for future programs in neuroimaging. We believe it will also serve as a model for teaching efficient and reproducible research in other fields of computational science.

60 APPLIED LIFE SCIENCES↗

COLUMBUS─An Efficient and General Program Package for Ground and Excited State Computations Including Spin–Orbit Couplings and Dynamics

The COLUMBUS program system provides the tools for performing high-level multireference (MR) computations, including the multireference configuration interaction (MRCI) method and its multireference averaged quadratic coupled cluster (MR-AQCC) extension, allowing computations on a wide range of fascinating atomic and molecular systems, including the treatment of open-shells and complicated excited state phenomena. The inclusion of spin−orbit coupling (SOC) directly within the MRCI step enables the description of systems containing heavy elements, such as lanthanides and actinides, whose properties are strongly influenced by SOC. Analytic energy gradients and nonadiabatic couplings at the correlated MRCI level provide the foundation for a variety of dynamics studies, giving insight into ultrafast photochemistry. New and ongoing method developments in COLUMBUS include the computation of spin densities, improved descriptions of ionic states, enhancements to the AQCC method, and the porting of COLUMBUS to graphical processing units (GPUs). New external interfaces enable an enhanced description of electronic resonances and molecules in strong laser fields. This work highlights these new developments while providing a detailed account of the diverse applications of COLUMBUS in recent years.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

THE THEORETICAL ASTROPHYSICAL OBSERVATORY: CLOUD-BASED MOCK GALAXY CATALOGS

We introduce the Theoretical Astrophysical Observatory (TAO), an online virtual laboratory that houses mock observations of galaxy survey data. Such mocks have become an integral part of the modern analysis pipeline. However, building them requires expert knowledge of galaxy modeling and simulation techniques, significant investment in software development, and access to high performance computing. These requirements make it difficult for a small research team or individual to quickly build a mock catalog suited to their needs. To address this TAO offers access to multiple cosmological simulations and semi-analytic galaxy formation models from an intuitive and clean web interface. Results can be funnelled through science modules and sent to a dedicated supercomputer for further processing and manipulation. These modules include the ability to (1) construct custom observer light cones from the simulation data cubes; (2) generate the stellar emission from star formation histories, apply dust extinction, and compute absolute and/or apparent magnitudes; and (3) produce mock images of the sky. All of TAO’s features can be accessed without any programming requirements. The modular nature of TAO opens it up for further expansion in the future.

79 ASTRONOMY AND ASTROPHYSICS↗

Bias-dependent local structure of water molecules at a metallic interface

Understanding the local structure of water at the interfaces of metallic electrodes is a key issue in aqueous-based electrochemistry. Nevertheless a realistic simulation of such a setup is challenging, particularly when the electrodes are maintained at different potentials. To correctly compute the effect of an external bias potential applied to truly semi-infinite surfaces, we combine Density Functional Theory (DFT) and Non-Equilibrium Green’s Function (NEGF) methods. This framework allows for the out-of-equilibrium calculation of forces and dynamics, and directly correlates to the chemical potential of the electrodes, which is introduced experimentally. In this work, we apply this methodology to study the electronic properties and atomic forces of a water molecule at the interface of a gold surface. We find that the water molecule tends to align its dipole moment with the electric field, and it is either repelled or attracted to the metal depending on the sign and magnitude of the applied bias, in an asymmetric fashion.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Modulating thermal conductance at ligand/nanocrystal interfaces via oxygen-coordinated ligands

Here, the interfacial thermal conductance (h lig–NC ) between a cadmium selenide (CdSe) nanocrystal (NC) and three related organic ligands—olealdehyde, oleyl alcohol, and oleic acid—was investigated computationally. These ligands have the same carbon backbone but differ in the number and type of oxygen-coordinated headgroups (carbonyl and/or hydroxyl), leading to distinct bonding geometries involving monodentate and bidentate bonds. For a fully encapsulated NC, h lig–NC increases in the order of olealdehyde, oleic acid, and oleyl alcohol ligands. To isolate the contributions of h lig–NC from each headgroup type, the distinct bonding geometries were analyzed. Aldehyde and alcohol ligands, each featuring a single oxygen headgroup (carbonyl or hydroxyl), exhibit similar O–Cd separations and nearly identical h lig–NC per ligand at full surface coverage. However, the hydroxyl group in the alcohol ligand enables a higher ligand grafting density on the NC surface, resulting in a greater overall h lig–NC than the aldehyde-grafted NCs. In contrast, the oleic acid ligand forms multidentate bonds with the NC, leading to a shorter average O–Cd separation and a higher h lig–NC per ligand compared to monodentate bonds. Nevertheless, steric hindrance from the acid ligand's larger headgroup reduces its grafting density relative to alcohol ligands, ultimately resulting in a lower overall h lig–NC .

Wong, Kae-Lin [Zhejiang Univ., Hangzhou (China)] (↗