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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 1,639 records · Page 91
All sourcesNASA NTRSDOE OSTI
DOE OSTI2013

Redirector: Designing Cell Factories by Reconstructing the Metabolic Objective

Advances in computational metabolic optimization are required to realize the full potential of new in vivo metabolic engineering technologies by bridging the gap between computational design and strain development. We present Redirector, a new Flux Balance Analysis-based framework for identifying engineering targets to optimize metabolite production in complex pathways. Previous optimization frameworks have modeled metabolic alterations as directly controlling fluxes by setting particular flux bounds. Redirector develops a more biologically relevant approach, modeling metabolic alterations as changes in the balance of metabolic objectives in the system. This framework iteratively selects enzyme targets, adds the associated reaction fluxes to the metabolic objective, thereby incentivizing flux towards the production of a metabolite of interest. These adjustments to the objective act in competition with cellular growth and represent up-regulation and down-regulation of enzyme mediated reactions. Using the iAF1260 E. coli metabolic network model for optimization of fatty acid production as a test case, Redirector generates designs with as many as 39 simultaneous and 111 unique engineering targets. These designs discover proven in vivo targets, novel supporting pathways and relevant interdependencies, many of which cannot be predicted by other methods. Redirector is available as open and free software, scalable to computational resources, and powerful enough to find all known enzyme targets for fatty acid production.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2016

Design of the Next Generation Target at the Lujan Neutron Scattering Center, LANSCE

Los Alamos National Laboratory (LANL) supports scientific research in many diverse fields such as biology, chemistry, and nuclear science. The Laboratory was established in 1943 during the Second World War to develop nuclear weapons. Today, LANL is one of the largest laboratories dedicated to nuclear defense and operates an 800 MeV proton linear accelerator for basic and applied research including: production of high- and low-energy neutrons beams, isotope production for medical applications and proton radiography. This accelerator is located at the Los Alamos Neutron Science Center (LANSCE). The work performed involved the redesign of the target for the low-energy neutron source at the Lujan Neutron Scattering Center, which is one of the facilities built around the accelerator. The redesign of the target involves modeling various arrangements of the moderator-reflector-shield for the next generation neutron production target. This is done using Monte Carlo N-Particle eXtended (MCNPX), and ROOT analysis framework, a C++ based-software, to analyze the results.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2024

Use Case-Informed Framework for Utility Cloud Migration

This white paper presents a comprehensive methodology for assessing utilities’ cloud postures and frameworks. It aims to produce a roadmap and strategy for a cloud-enabled grid future, providing guidance for integrators, asset owners, and operators. Instead of offering a yes or no answer for cloud implementation, this framework offers strategic guidance on responsibly preparing for and deploying cloud solutions. This paper delves into cloud-service models pertinent to the electric sector, dissecting the shared responsibility model and elucidating what on-premise infrastructure as a service (IaaS), platform as a service (PaaS), and software as a service (SaaS) entail. A pivotal consideration within the context of the shared responsibility model is the allocation of responsibility for foundational security aspects—a decision that will be informed by a comprehensive risk assessment. The ensuing discussion will present a checklist of certifications necessary for a secure cloud transition, equipping utilities with the knowledge to navigate this digital transformation with confidence and with a strategic roadmap. Furthermore, the paper outlines gaps in understanding the U.S. government’s role in shaping technology development and responsible use. Its purpose is to aid decision-making by offering support for risk-informed solutions that benefit those managing assets and operating in the cloud environment. The primary objective is to enhance the resilience and future readiness of a decarbonized electric grid, with cloud solutions as one viable option. The paper synthesizes information on current and future grid architectures and applications, considering both conservative and progressive energy transitions, along with scalable and distributed computing considerations.

24 POWER TRANSMISSION AND DISTRIBUTION↗
NASA NTRS2005

Stirling Analysis Comparison of Commercial Versus High-Order Methods

Recently, three-dimensional Stirling engine simulations have been accomplished utilizing commercial Computational Fluid Dynamics software. The validations reported can be somewhat inconclusive due to the lack of precise time accurate experimental results from engines, export control/proprietary concerns, and the lack of variation in the methods utilized. The last issue may be addressed by solving the same flow problem with alternate methods. In this work, a comprehensive examination of the methods utilized in the commercial codes is compared with more recently developed high-order methods. Specifically, Lele's compact scheme and Dyson's Ultra Hi-Fi method will be compared with the SIMPLE and PISO methods currently employed in CFD-ACE, FLUENT, CFX, and STAR-CD (all commercial codes which can in theory solve a three-dimensional Stirling model with sliding interfaces and their moving grids limit the effective time accuracy). We will initially look at one-dimensional flows since the current standard practice is to design and optimize Stirling engines with empirically corrected friction and heat transfer coefficients in an overall one-dimensional model. This comparison provides an idea of the range in which commercial CFD software for modeling Stirling engines may be expected to provide accurate results. In addition, this work provides a framework for improving current one-dimensional analysis codes.

Dyson, Rodger W.↗
NASA NTRS2007

Stirling Analysis Comparison of Commercial vs. High-Order Methods

Recently, three-dimensional Stirling engine simulations have been accomplished utilizing commercial Computational Fluid Dynamics software. The validations reported can be somewhat inconclusive due to the lack of precise time accurate experimental results from engines, export control/ proprietary concerns, and the lack of variation in the methods utilized. The last issue may be addressed by solving the same flow problem with alternate methods. In this work, a comprehensive examination of the methods utilized in the commercial codes is compared with more recently developed high-order methods. Specifically, Lele's Compact scheme and Dyson s Ultra Hi-Fi method will be compared with the SIMPLE and PISO methods currently employed in CFD-ACE, FLUENT, CFX, and STAR-CD (all commercial codes which can in theory solve a three-dimensional Stirling model although sliding interfaces and their moving grids limit the effective time accuracy). We will initially look at one-dimensional flows since the current standard practice is to design and optimize Stirling engines with empirically corrected friction and heat transfer coefficients in an overall one-dimensional model. This comparison provides an idea of the range in which commercial CFD software for modeling Stirling engines may be expected to provide accurate results. In addition, this work provides a framework for improving current one-dimensional analysis codes.

Dyson, Rodger W.↗
DOE OSTI2020

FAUST - Benchmark and Validation Framework [Slides]

This presentation discusses Python packages for nuclear data applications and for benchmarking. It also discusses the goals and objectives for FAUST which include providing input and output processing for different calculation codes, allowing for exchanging results between different applications and codes, running benchmarks and processing the results, automating and simplify plot and report generation, and providing a basis for developing applications useful for nuclear data evaluators. The presentation also discusses how the packages can be used both inside and outside LANL.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2016

Exascale Virtualized and Programmable Distributed Cyber Resource Control: Final Scientific Technical Report

Extreme-science drives the need for distributed exascale processing and communications that are carefully, yet flexibly, managed. Exponential growth of data for scientific simulations, experimental data, collaborative data analyses, remote visualization and GRID computing requirements of scientists in fields as diverse as high energy physics, climate change, genomics, fusion, synchrotron radiation, material science, medicine, and other scientific disciplines cannot be accommodated by simply applying existing transport protocols to faster pipes. Further, scientific challenges today demand diverse research teams, heightening the need for and increasing the complexity of collaboration. To address these issues within the network layer and physical layer, we have performed a number of research activities surrounding effective allocation and management of elastic optical network (EON) resources, particularly focusing on FlexGrid transponders. FlexGrid transponders support the opportunity to build Layer-1 connections at a wide range of bandwidths and to reconfigure them rapidly. The new flexibility supports complex new ways of using the physical layer that must be carefully managed and hidden from the scientist end-users. FlexGrid networks utilize flexible (or elastic) spectral bandwidths for each data link without using fixed wavelength grids. The flexibility in spectrum allocation brings many appealing features to network operations. Current networks are designed for the worst case impairments in transmission performance and the assigned spectrum is over-provisioned. In contrast, the FlexGrid networks can operate with the highest spectral efficiency and minimum bandwidth for the given traffic demand while meeting the minimum quality of transmission (QoT) requirement. Two primary focuses of our research are: (1) resource and spectrum allocation (RSA) for IP traffic over EONs, and (2) RSA for cross-domain optical networks. Previous work concentrates primarily on large file transfers within a single domain. Adding support for IP traffic changes the nature of the RSA problem: instead of choosing to accept or deny each request for network support, IP traffic is inherently elastic and thus lends itself to a bandwidth maximization formulation. We developed a number of algorithms that could be easily deployed within existing and new FlexGrid networks, leading to networks that better support scientific collaboration. Cross-domain RSA research is essential to support large-scale FlexGrid networks, since configuration information is generally not shared or coordinated across domains. The results presented here are in their early stages. They are technically feasible and practical, but still require coordination among organizations and equipment owners and a higher-layer framework for managing network requests.

42 ENGINEERING↗
NASA NTRS2001

Photochemical Phenomenology Model for the New Millennium

The "Photochemical Phenomenology Model for the New Millennium" project tackles the issue of reengineering and extension of validated physics-based modeling capabilities ("legacy" computer codes) to application-oriented software for use in science and science-support activities. While the design and architecture layouts are in terms of general particle distributions involved in scattering, impact, and reactive interactions, initial Photochemical Phenomenology Modeling Tool (PPMT) implementations are aimed at construction and evaluation of photochemical transport models with rapid execution for use in remote sensing data analysis activities in distributed systems. Current focus is on the Composite Infrared Spectrometer (CIRS) data acquired during the CASSINI flyby of Jupiter. Overall, the project has stayed on the development track outlined in the Year 1 annual report and most Year 2 goals have been met. The issues that have required the most attention are: implementation of the core photochemistry algorithms; implementation of a functional Java Graphical User Interface; completion of a functional CORBA Component Model framework; and assessment of performance issues. Specific accomplishments and the difficulties encountered are summarized in this report. Work to be carried out in the next year center on: completion of testing of the initial operational implementation; its application to analysis of the CASSINI/CIRS Jovian flyby data; extension of the PPMT to incorporate additional phenomenology algorithms; and delivery of a mature operational implementation.

Bishop, James↗
NASA NTRS2010

Probabilistic Design and Analysis Framework

PRODAF is a software package designed to aid analysts and designers in conducting probabilistic analysis of components and systems. PRODAF can integrate multiple analysis programs to ease the tedious process of conducting a complex analysis process that requires the use of multiple software packages. The work uses a commercial finite element analysis (FEA) program with modules from NESSUS to conduct a probabilistic analysis of a hypothetical turbine blade, disk, and shaft model. PRODAF applies the response surface method, at the component level, and extrapolates the component-level responses to the system level. Hypothetical components of a gas turbine engine are first deterministically modeled using FEA. Variations in selected geometrical dimensions and loading conditions are analyzed to determine the effects of the stress state within each component. Geometric variations include the cord length and height for the blade, inner radius, outer radius, and thickness, which are varied for the disk. Probabilistic analysis is carried out using developing software packages like System Uncertainty Analysis (SUA) and PRODAF. PRODAF was used with a commercial deterministic FEA program in conjunction with modules from the probabilistic analysis program, NESTEM, to perturb loads and geometries to provide a reliability and sensitivity analysis. PRODAF simplified the handling of data among the various programs involved, and will work with many commercial and opensource deterministic programs, probabilistic programs, or modules.

Strack, William C.↗
DOE OSTI2021

Catalyst Revised: Rethinking the ParaView in Situ Analysis and Visualization API

As in situ analysis goes mainstream, ease of development, deployment, and maintenance becomes essential, perhaps more so than raw capabilities. In this paper, we present the design and implementation of Catalyst, an API for in situ analysis using ParaView, which we refactored with these objectives in mind. Furthermore, our implementation combines design ideas from in situ frameworks and HPC tools like Ascent and MPICH.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

Assessing Local Structure Motifs Using Order Parameters for Motif Recognition, Interstitial Identification, and Diffusion Path Characterization

Structure–property relationships form the basis of many design rules in materials science, including synthesizability and long-term stability of catalysts, control of electrical and optoelectronic behavior in semiconductors, as well as the capacity of and transport properties in cathode materials for rechargeable batteries. The immediate atomic environments (i.e., the first coordination shells) of a few atomic sites are often a key factor in achieving a desired property. Some of the most frequently encountered coordination patterns are tetrahedra, octahedra, body and face-centered cubic as well as hexagonal close packed-like environments. Here, we showcase the usefulness of local order parameters to identify these basic structural motifs in inorganic solid materials by developing classification criteria. We introduce a systematic testing framework, the Einstein crystal test rig, that probes the response of order parameters to distortions in perfect motifs to validate our approach. Subsequently, we highlight three important application cases. First, we map basic crystal structure information of a large materials database in an intuitive manner by screening the Materials Project (MP) database (61,422 compounds) for element-specific motif distributions. Second, we use the structure-motif recognition capabilities to automatically find interstitials in metals, semiconductor, and insulator materials. Our Interstitialcy Finding Tool (InFiT) facilitates high-throughput screenings of defect properties. Third, the order parameters are reliable and compact quantitative structure descriptors for characterizing diffusion hops of intercalants as our example of magnesium in MnO 2 -spinel indicates. Finally, the tools developed in our work are readily and freely available as software implementations in the pymatgen library, and we expect them to be further applied to machine-learning approaches for emerging applications in materials science.

36 MATERIALS SCIENCE↗
NASA NTRS2012

Development of Waypoint Planning Tool in Response to NASA Field Campaign Challenges

Airborne real time observations are a major component of NASA 's Earth Science research and satellite ground validation studies. Multiple aircraft are involved in most NASA field campaigns. The coordination of the aircraft with satellite overpasses, other airplanes and the constantly evolving, dynamic weather conditions often determines the success of the campaign. Planning a research aircraft mission within the context of meeting the science objectives is a complex task because it requires real time situational awareness of the weather conditions that affect the aircraft track. A flight planning tools is needed to provide situational awareness information to the mission scientists, and help them plan and modify the flight tracks. Scientists at the University of Alabama ]Huntsville and the NASA Marshall Space Flight Center developed the Waypoint Planning Tool, an interactive software tool that enables scientists to develop their own flight plans (also known as waypoints) with point -and-click mouse capabilities on a digital map filled with real time raster and vector data. The development of this Waypoint Planning Tool demonstrates the significance of mission support in responding to the challenges presented during NASA field campaigns. Analysis during and after each campaign helped identify both issues and new requirements, and initiated the next wave of development. Currently the Waypoint Planning Tool has gone through three rounds of development and analysis processes. The development of this waypoint tool is directly affected by the technology advances on GIS/Mapping technologies. From the standalone Google Earth application and simple KML functionalities, to Google Earth Plugin on web platform, and to the rising open source GIS tools with New Java Script frameworks, the Waypoint Planning Tool has entered its third phase of technology advancement. Adapting new technologies for the Waypoint Planning Tool ensures its success in helping scientist reach their mission objectives.

He, Matt↗
NASA NTRSDate not supplied

Preliminary Application of Formal Verification to An Autonomy Architecture for Unmanned Aircraft

There is a desire to design autonomous systems in such a way that capabilities can be easily added or re- combined to produce new behaviors while preserving their safety properties. ICAROUS, a prototype software architecture for building safety-centric autonomous unmanned aircraft applications, is designed to support this type of extensibility and re-configurability. In ICAROUS, core capabilities are implemented as individual soft- ware services, so that enabling access to new capabilities simply requires adding new services. To make use of these capabilities, ICAROUS includes a specialized service that provides a general framework for config- uring the relative priorities, conditions, and rules that govern how different modules should be engaged and disengaged during flight. The inherent complexity of coordinating multiple modules under changing conditions makes it difficult to determine whether a particular configuration could have erroneous behaviors in certain circumstances. A robust set of integration tests can help discover errors, but testing can only realistically cover a relatively small proportion of total system behaviors. Developing good tests and interpreting the results to pinpoint the cause of errors when they arise can also be very time-consuming. To supplement testing, formal methods can be used to model and analyze complex systems, achieving better coverage and simplifying the process of finding, understanding, and fixing errors. To demonstrate these benefits, this paper explores the ap- plication of formal methods to ICAROUS. In particular, the Spin model checker is used to specify requirements for and model portions of the system, then verify whether the model satisfies the requirements and find and fix errors when it does not.

Formal Methods↗
NASA NTRSDate not supplied

Preliminary Application of Formal Verification to An Autonomy Architecture for Unmanned Aircraft

There is a desire to design autonomous systems in such a way that capabilities can be easily added or re-combined to produce new behaviors while preserving their safety properties. ICAROUS, a prototype software architecture for building safety-centric autonomous unmanned aircraft applications, is designed to support this type of extensibility and re-configurability. In ICAROUS, core capabilities are implemented as individual soft- ware services, so that enabling access to new capabilities simply requires adding new services. To make use of these capabilities, ICAROUS includes a specialized service that provides a general framework for config- uring the relative priorities, conditions, and rules that govern how different modules should be engaged and disengaged during flight. The inherent complexity of coordinating multiple modules under changing conditions makes it difficult to determine whether a particular configuration could have erroneous behaviors in certain circumstances. A robust set of integration tests can help discover errors, but testing can only realistically cover a relatively small proportion of total system behaviors. Developing good tests and interpreting the results to pinpoint the cause of errors when they arise can also be very time-consuming. To supplement testing, formal methods can be used to model and analyze complex systems, achieving better coverage and simplifying the process of finding, understanding, and fixing errors. To demonstrate these benefits, this paper explores the ap- plication of formal methods to ICAROUS. In particular, the Spin model checker is used to specify requirements for and model portions of the system, then verify whether the model satisfies the requirements and find and fix errors when it does not.

Formal Methods↗
DOE OSTI2023

Inference of cell type-specific gene regulatory networks on cell lineages from single cell omic datasets

Abstract Cell type-specific gene expression patterns are outputs of transcriptional gene regulatory networks (GRNs) that connect transcription factors and signaling proteins to target genes. Single-cell technologies such as single cell RNA-sequencing (scRNA-seq) and single cell Assay for Transposase-Accessible Chromatin using sequencing (scATAC-seq), can examine cell-type specific gene regulation at unprecedented detail. However, current approaches to infer cell type-specific GRNs are limited in their ability to integrate scRNA-seq and scATAC-seq measurements and to model network dynamics on a cell lineage. To address this challenge, we have developed single-cell Multi-Task Network Inference (scMTNI), a multi-task learning framework to infer the GRN for each cell type on a lineage from scRNA-seq and scATAC-seq data. Using simulated and real datasets, we show that scMTNI is a broadly applicable framework for linear and branching lineages that accurately infers GRN dynamics and identifies key regulators of fate transitions for diverse processes such as cellular reprogramming and differentiation.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2013

A study of fluid-structure interaction on overlapping grids with a focus on flexible beams

Fluid-structure interaction problems appear in many areas of science and engineering. Adequately understanding these problems is crucial to the study of such disciplines as aeroelastic flutter, wind turbine performance, implosions and explosions, and hemodynamics, to name a few. One technique to explore these problems is the use of numerical simulations. Although methods for the accurate and efficient numerical simulation of many problems involving only flexible structures or those involving only fluids have existed for a long time, the simulation of coupled problems, in which a flexible structure (or structures) interact with fluids remains challenging. The source of the difficulty with these problems is the construction of schemes for the coupling between the fluid and the solid that are both accurate and stable. There are two general approaches to designing a coupling procedure. In the first, the so-called monolithic approach, a single solver is implemented that handles both the fluid equations and the solid equations in a single framework. In this scheme, the solver handles the fluid and solid equations simultaneously, resulting in a strong coupling between the two. The second approach, named the partitioned approach, handles the fluid and structure domains separately. Whereas in the monolithic scheme there is a single solver for both the fluid and the structure, in the partitioned scheme there are separate solvers for the fluid and the structure. This separation heavily restricts the communication and coordination that can occur between the two solvers. Typically the only communication done in these schemes is through the application of boundary conditions (where the fluid applies a boundary condition on the fluid, and the solid one (or more) on the fluid). This makes the implementation of partitioned schemes easy, especially because they can take advantage of existing algorithms and software developed for the simulation of fluid flow or computational mechanics. However, they have a weakness – accuracy and stability are much harder to achieve. Stability is a particular problem for these schemes, as they are prone to the so-called added-mass effect.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

The Athena++ Adaptive Mesh Refinement Framework: Design and Magnetohydrodynamic Solvers

The design and implementation of a new framework for adaptive mesh refinement calculations are described. It is intended primarily for applications in astrophysical fluid dynamics, but its flexible and modular design enables its use for a wide variety of physics. The framework works with both uniform and nonuniform grids in Cartesian and curvilinear coordinate systems. It adopts a dynamic execution model based on a simple design called a "task list" that improves parallel performance by overlapping communication and computation, simplifies the inclusion of a diverse range of physics, and even enables multiphysics models involving different physics in different regions of the calculation. We describe physics modules implemented in this framework for both nonrelativistic and relativistic magnetohydrodynamics (MHD). These modules adopt mature and robust algorithms originally developed for the Athena MHD code and incorporate new extensions: support for curvilinear coordinates, higher-order time integrators, more realistic physics such as a general equation of state, and diffusion terms that can be integrated with super-time-stepping algorithms. The modules show excellent performance and scaling, with well over 80% parallel efficiency on over half a million threads. The source code has been made publicly available.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Classifying topology in photonic crystal slabs with radiative environments

Abstract In the recent years, photonic Chern materials have attracted substantial interest as they feature topological edge states that are robust against disorder, promising to realize defect-agnostic integrated photonic crystal slab devices. However, the out-of-plane radiative losses in those photonic Chern slabs has been previously neglected, yielding limited accuracy for predictions of these systems’ topological protection. Here, we develop a general framework for measuring the topological protection in photonic systems, such as in photonic crystal slabs, while accounting for in-plane and out-of-plane radiative losses. Our approach relies on the spectral localizer that combines the position and Hamiltonian matrices of the system to draw a real-picture of the system’s topology. This operator-based approach to topology allows us to use an effective Hamiltonian directly derived from the full-wave Maxwell equations after discretization via finite-elements method (FEM), resulting in the full account of all the system’s physical processes. As the spectral FEM-localizer is constructed solely from FEM discretization of the system’s master equation, the proposed framework is applicable to any physical system and is compatible with commonly used FEM software. Moving forward, we anticipate the generality of the method to aid in the topological classification of a broad range of complex physical systems.

77 NANOSCIENCE AND NANOTECHNOLOGY↗