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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
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Theoretical Investigation of Charge Transfer in Metal Organic Frameworks for Electrochemical Device Applications

For electrochemical device applications metal organic frameworks (MOFs) must exhibit suitable conduction properties. To this end, we have performed computational studies of intermolecular charge transfer in MOFs consisting of hexa-Zr IV nodes and tetratopic carboxylate linkers. This includes an examination of the electronic structure of linkers that are derived from tetraphenyl benzene $1$, tetraphenyl pyrene $2$, and tetraphenyl porphyrin $3$ molecules. These results are used to determine charge transfer propensities in MOFs, within the framework of Marcus theory, including an analysis of the key parameters (charge transfer integral $t$, reorganization energy $λ$, and free energy change $ΔG^o$) and evaluation of figures of merit for charge transfer based on the chemical structures of the linkers. This qualitative analysis indicates that delocalization of the HOMO/LUMO on terminal substituents increases $t$ and decreases $λ$, while weaker binding to counterions decreases $ΔG^o$, leading to better charge transfer propensity. Subsequently, we study hole transfer in the linker $2$ containing MOFs, NU-901 and NU-1000, in detail and describe mechanisms (hopping and superexchange) that may be operative under different electrochemical conditions. Comparisons with experiment are provided where available. On the basis of the redox and catalytic activity of nodes and linkers, we propose three possible schemes for constructing electrochemical devices for catalysis. We believe that the results of this study will lay the foundation for future experimental work on this topic.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

sMF-BO-2CoGP: A sequential multi-fidelity constrained Bayesian optimization framework for design applications

Bayesian optimization (BO) is an effective surrogate-based method that has been widely used to optimize simulation-based applications. While the traditional Bayesian optimization approach only applies to single-fidelity models, many realistic applications provide multiple levels of fidelity with various levels of computational complexity and predictive capability. In this work, we propose a multi-fidelity Bayesian optimization method for design applications with both known and unknown constraints. The proposed framework, called sMF-BO-2CoGP, is built on a multi-level CoKriging method to predict the objective function. An external binary classifier, which we approximate using a separate CoKriging model, is used to distinguish between feasible and infeasible regions. Finally, the sMF-BO-2CoGP method is demonstrated using a series of analytical examples and a flip-chip application for design optimization to minimize the deformation due to warping under thermal loading conditions.

42 ENGINEERING↗
DOE OSTI2020

Advances in Uncertainty and Sensitivity Analysis Methods and Applications in GDSA Framework.

The Spent Fuel and Waste Science and Technology (SFWST) Campaign of the U.S. Department of Energy (DOE) Office of Nuclear Energy (NE), Office of Fuel Cycle Technology (FCT) is conducting research and development (R&D) on geologic disposal of spent nuclear fuel (SNF) and high-level nuclear waste (HLW). Two high priorities for SFWST disposal R&D are design concept development and disposal system modeling. These priorities are directly addressed in the SFWST ''Geologic Disposal Safety Assessment'' (GDSA) control account, which is charged with developing a geologic repository system modeling and analysis capability, and the associated software, ''GDSA Framework'', for evaluating disposal system performance for nuclear waste in geologic media. ''GDSA Framework'' is supported by SFWST Campaign and its predecessor the Used Fuel Disposition (UFD) campaign. This report fulfills the GDSA Uncertainty and Sensitivity Analysis Methods work package (SF-20SN01030403) level 3 milestone — ''Advances in Uncertainty and Sensitivity Analysis Methods and Applications in GDSA Framework'' (M3SF-20SN010304032). It presents high level objectives and strategy for development of uncertainty and sensitivity analysis tools, demonstrates uncertainty quantification (UQ) and sensitivity analysis (SA) tools in GDSA Framework in FY20, and describes additional UQ/SA tools whose future implementation would enhance the UQ/SA capability of ''GDSA Framework''. This work was closely coordinated with the other Sandia National Laboratory GDSA work packages: the GDSA Framework Development work package (SF- 2051\101030404), the GDSA Repository Systems Analysis work package (SF-2051\101030405), and the GDSA PFLOTRAN Development work package (SF-20SN01030406). This report builds on developments reported in previous ''GDSA Framework'' milestones, particularly M2SF- 19SNO1030403.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

AbacusHOD : a highly efficient extended multitracer HOD framework and its application to BOSS and eBOSS data

ABSTRACT We introduce the AbacusHOD model and present two applications of AbacusHOD and the AbacusSummit simulations to observations. AbacusHOD is a Halo Occupation Distribution (HOD) framework written in Python that is particle-based, multitracer, highly generalized, and highly efficient. It is designed specifically with multitracer/cosmology analyses for next-generation large-scale structure surveys in mind, and takes advantage of the volume and precision offered by the new state-of-the-art AbacusSummit cosmological simulations. The model is also highly customizable and should be broadly applicable to any upcoming surveys and a diverse range of cosmological analyses. In this paper, we demonstrate the capabilities of the AbacusHOD framework through two example applications. The first example demonstrates the high efficiency and the large HOD extension feature set through an analysis of full-shape redshift-space clustering of BOSS galaxies at intermediate to small scales ($\lt 30\, h^{-1}$ Mpc), assessing the necessity of introducing secondary galaxy biases (assembly bias). We find strong evidence for using halo environment instead of concentration to trace secondary galaxy bias, a result which also leads to a moderate reduction in the ‘lensing is low’ tension. The second example demonstrates the multitracer capabilities of the AbacusHOD package through an analysis of the extended Baryon Oscillation Spectroscopic Survey cross-correlation measurements between three different galaxy tracers: luminous red galaxies, emission-line galaxies, and quasi-stellar objects. We expect the AbacusHOD framework, in combination with the AbacusSummit simulation suite, to play an important role in a simulation-based analysis of the upcoming Dark Energy Spectroscopic Instrument data sets.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Lighting application efficacy: A framework for holistically measuring lighting use in buildings

Lighting consumes significant energy in buildings, but current measurements of lighting efficiency are inadequate in capturing the spatial and temporal effectiveness of light. The most widely used lighting energy efficiency measure, luminous efficacy, quantifies the amount of light generated by individual light sources. While luminous efficacy provides manufacturers and designers with a useful metric for quantifying the energy efficiency of individual lighting devices, it does not fully address the use of lighting in architectural spaces. Instead, application efficacy, the relationship between the electrical power consumed by lighting hardware and the amount of light that contributes to the visual perception of building occupants, must be measured. Here, we propose a framework for calculating lighting application efficacy (LAE) based on the primary pathway of light in architectural settings: the generation and emission of light from a luminaire, the travel of the light throughout the space and into occupants’ eyes, and the process of visual perception. The LAE framework will include the development of computational methods for estimating the proportion of emitted light that is directed to task areas and areas corresponding to occupants’ visual fields using ray-tracing lighting design software. Future modeling and validation work will quantify energy efficiency of buildings.

Durmus, Dorukalp↗
DOE OSTI2020

Antibody Targeted Metal–Organic Frameworks for Bioimaging Applications

Here, we report on the availability and chemical utility of primary amines within metal–organic frameworks (MOFs) for cell targeting. Primary amine groups represent one of the most versatile chemical moieties for conjugation to biologically relevant molecules, including antibodies and enzymes. Specifically, we used two different chemical conjugations schemes, utilizing the amino functionality on the organic linker: first, carbodiimide chemistry was used to link the primary amine to available carboxyl groups on the protein neutravidin; second, sulfhydryl cross-linking chemistry was used via Traut’s reagent scheme. Importantly, this is the first report that documents this methodology implemented with MOF systems. Finally, the ability of the EpCAM antibody targeted MOFs to bind to a human epithelial cell line (A549), a common target for imaging studies, was confirmed with confocal microscopy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2020

CoCoSim, a Code Generation Framework for Control/command Applications: An Overview of CoCoSim for Multi-Periodic Discrete Simulink Models

We present CoCoSim, a framework to support the design, code generation and analysis of discrete dataflow model expressed in Simulink. In this work, we specifically focus on the analysis and code generation of multi-periodic systems. For that CoCoSim provides two complementary approaches: the first amounts to encode the multiperiodic semantics in a pure-synchronous one – à la Lustre–, enabling the use of model checker for verifying properties. The second provides a faithful code generation into multiple communicating (mono)synchronous components – à la Prelude– that can be then simulated or embedded in the final platform with any real-time scheduler. These approaches have been experimented in various settings.

Bourbouh, Hamza↗
DOE OSTI2020

A historical perspective on porphyrin-based metal–organic frameworks and their applications

Porphyrins are important molecules widely found in nature in the form of enzyme active sites and visible light absorption units. Recent interest in using these functional molecules as building blocks for the construction of metal–organic frameworks (MOFs) have rapidly increased due to the ease in which the locations of, and the distances between, the porphyrin units can be controlled in these porous crystalline materials. Porphyrin-based MOFs with atomically precise structures provide an ideal platform for the investigation of their structure–function relationships in the solid state without compromising accessibility to the inherent properties of the porphyrin building blocks. Here, this review will provide a historical overview of the development and applications of porphyrin-based MOFs from early studies focused on design and structures, to recent efforts on their utilization in biomimetic catalysis, photocatalysis, electrocatalysis, sensing, and biomedical applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Metal-organic-framework-derived carbons: Applications as solid-base catalyst and support for Pd nanoparticles in tandem catalysis

Here, the facile pyrolysis of a bipyridyl metal-organic framework, MOF-253, produces N-doped porous carbons (Cz-MOF-253), which exhibit excellent catalytic activity in the Knoevenagel condensation reaction and outperform other nitrogen-containing MOF-derived carbons. More importantly, by virtue of their high Lewis basicity and porous nature, Cz-MOF-253-supported Pd nanoparticles (Pd/Cz-MOF-253-800) show excellent performance in a one-pot sequential Knoevenagel condensation-hydrogenation reaction.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Fabrication of metal-organic framework thin films for luminescent sensing applications

Metal−organic frameworks (MOFs) have emerged as an exciting material class due to their nearly infinite design space: an inexhaustible combination of metal centers, organic linkers, and reaction conditions may be leveraged to obtained desired optical, physical, and chemical properties. This rich synthetic diversity enables properties such as pore dimensions and functionality to be rationally tailored for highly selective and sensitive detection of target analytes. Luminescent MOF-based sensors in particular offer advantages including low cost, portability, and ease-of-use. Often, performance is maximized by utilizing the luminescent MOF in thin film form, for example by integrating the film onto an optical fiber, yet the synthesis of high-quality MOF thin films often requires tedious, expensive, and/or slow approaches. Here, we demonstrate a rapid, simple strategy for growing copper MOFs using metal oxide templates; the concept is first demonstrated with a well-studied system, copper-1,3,5-benznetricarboxylate (Cu-BTC). Variables such as the choice of solvent, pH, and the choice of the copper salt anion all govern thin film quality. We then extend this method to synthesize a solvent and metal-responsive copper MOF that is particularly effective at detecting aluminum, an economically critical metal, at trace concentrations using a fully portable luminescence spectrometer. Taken together, this work demonstrates a convenient, versatile, and sustainable method for developing high quality MOF thin film-based optical sensors.

Crawford, Scott↗
NASA NTRS2017

Position Paper - pFLogger: The Parallel Fortran Logging framework for HPC Applications

In the context of high performance computing (HPC), software investments in support of text-based diagnostics, which monitor a running application, are typically limited compared to those for other types of IO. Examples of such diagnostics include reiteration of configuration parameters, progress indicators, simple metrics (e.g., mass conservation, convergence of solvers, etc.), and timers. To some degree, this difference in priority is justifiable as other forms of output are the primary products of a scientific model and, due to their large data volume, much more likely to be a significant performance concern. In contrast, text-based diagnostic content is generally not shared beyond the individual or group running an application and is most often used to troubleshoot when something goes wrong. We suggest that a more systematic approach enabled by a logging facility (or logger) similar to those routinely used by many communities would provide significant value to complex scientific applications. In the context of high-performance computing, an appropriate logger would provide specialized support for distributed and shared-memory parallelism and have low performance overhead. In this paper, we present our prototype implementation of pFlogger a parallel Fortran-based logging framework, and assess its suitability for use in a complex scientific application.

Fortran↗
NASA NTRS2017

POSITION PAPER - pFLogger: The Parallel Fortran Logging Framework for HPC Applications

In the context of high performance computing (HPC), software investments in support of text-based diagnostics, which monitor a running application, are typically limited compared to those for other types of IO. Examples of such diagnostics include reiteration of configuration parameters, progress indicators, simple metrics (e.g., mass conservation, convergence of solvers, etc.), and timers. To some degree, this difference in priority is justifiable as other forms of output are the primary products of a scientific model and, due to their large data volume, much more likely to be a significant performance concern. In contrast, text-based diagnostic content is generally not shared beyond the individual or group running an application and is most often used to troubleshoot when something goes wrong. We suggest that a more systematic approach enabled by a logging facility (or 'logger') similar to those routinely used by many communities would provide significant value to complex scientific applications. In the context of high-performance computing, an appropriate logger would provide specialized support for distributed and shared-memory parallelism and have low performance overhead. In this paper, we present our prototype implementation of pFlogger - a parallel Fortran-based logging framework, and assess its suitability for use in a complex scientific application.

Clune, Thomas L.↗
DOE OSTI2025

Quantum Simulators and Applications on Quantum Framework

Simulating quantum circuits is essential for validating quantum algorithms. However, no single simulator consistently performs best - efficiency depends on circuit structure, entanglement, and depth. In this work, we integrate Qiskit-Aer (state-vector and matrix product state) and QTensor, a tree-tensor-network based simulator, into the Quantum Framework (QFw), a modular platform that supports multiple quantum backends via a unified interface. We also enable distributed quantum approximate optimization algorithm (DQAOA) application compatibility with QFw, allowing sub-problems to be solved in parallel at scale. We then benchmark DQAOA and TFIM (transverse field Ising model) circuits across supported simulators, showing how performance varies significantly with problem type. All simulations are deployed on the Frontier supercomputer using QFw's MPI-based orchestration for distributed, multinode execution. These results underscore the need for simulatoragnostic infrastructure to enable systematic evaluation and highperformance scaling of quantum workloads. QFw provides a practical and extensible path toward reproducible quantum algorithm development across diverse application domains.

Chundury, Srikar [ORNL] (ORCID:0009000183359259)↗
DOE OSTI2024

NuQKD: A Modular Quantum Key Distribution Simulation Framework for Engineering Applications

Abstract An experimental Quantum Key Distribution (QKD) implementation requires advanced costly hardware, unavailable in most research environments, making protocol testing and performance evaluation complicated. This has been a major motivation for the development of QKD simulation frameworks, to allow researchers to obtain insight before proceeding into practical implementations. Several simulators have been introduced over the recent years. However, only four are publicly available, only one of which models equipment imperfections. Currently, no open‐source simulator includes all following capabilities: channel attenuation modelling, equipment imperfections and effects on key rates, estimation of elapsed time during classical and quantum‐ channel processes, use of truly random binary sequences for qubits and measurement bases, shared ‐bit fraction customization. In this paper, we present NuQKD, an open‐ source modular, intuitive simulator, featuring all the above capabilities. NuQKD establishes communication between two computer terminals, accepts custom user inputs (iterations, raw key size, attacker interception rate etc.) and evaluates the sifted key, Quantum Bit Error Rate (QBER), elapsed communication time, and more. NuQKD capabilities include optical fiber and free ‐space simulation, modeling of equipment/channel imperfections, bitstrings from True Random Number Generators, decoy‐state protocol support, and automated evaluation of performance metrics. We expect NuQKD to enable convenient and accurate representation of actual experimental conditions.

Gkouliaras, Konstantinos↗
NASA NTRS2002

An Experimental Framework for Executing Applications in Dynamic Grid Environments

The Grid opens up opportunities for resource-starved scientists and engineers to harness highly distributed computing resources. A number of Grid middleware projects are currently available to support the simultaneous exploitation of heterogeneous resources distributed in different administrative domains. However, efficient job submission and management continue being far from accessible to ordinary scientists and engineers due to the dynamic and complex nature of the Grid. This report describes a new Globus framework that allows an easier and more efficient execution of jobs in a 'submit and forget' fashion. Adaptation to dynamic Grid conditions is achieved by supporting automatic application migration following performance degradation, 'better' resource discovery, requirement change, owner decision or remote resource failure. The report also includes experimental results of the behavior of our framework on the TRGP testbed.

Huedo, Eduardo↗
NASA NTRS2006

The Application of Architecture Frameworks to Modelling Exploration Operations Costs

Developments in architectural frameworks and system-of-systems thinking have provided useful constructs for systems engineering. DoDAF concepts, language, and formalisms, in particular, provide a natural way of conceptualizing an operations cost model applicable to NASA's space exploration vision. Not all DoDAF products have meaning or apply to a DoDAF inspired operations cost model, but this paper describes how such DoDAF concepts as nodes, systems, and operational activities relate to the development of a model to estimate exploration operations costs. The paper discusses the specific implementation to the Mission Operations Directorate (MOD) operational functions/activities currently being developed and presents an overview of how this powerful representation can apply to robotic space missions as well.

Department of Defense Architecture Framework (DoDA↗