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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 811 records · Page 45
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

D and D knowledge management information tool feasibility study for cross-platform mobile applications - 15704

The D and D Knowledge Management Information tool (D and D KM- IT) is a web-based knowledge management information tool built for the D and D user community. A feasibility study is being conducted on cross-platform application frameworks for their viability to the D and D KM-IT mobile needs. Currently, three main Operating Systems comprise the majority of the mobile market IOS, Android, and Windows, requiring a separate application for each device. Cross-development software allows the development of one application using one language, that can be ported or deployed on multiple devices with little effort. Using Xamarin, a native cross-platform framework, create a shared mobile application using Visual Studio. Build a D and D KMIT mobile application designed for the three major mobile platforms. Use Xamarin to compile the application into native applications for the three target platforms. Build and deploy the application on all three mobile platforms. Perform benchmark tests of the developed applications to analyze the performance on the three platforms. A large portion of the business logic of the application has been shared, eliminating development redundancy and minimizing planning, design, and validation time. The user interface development could not fully be shared cross-platform and some platform specific code must be individually implemented for each device. Maintenance, testing and design phases of the software engineering process were reduced from one for each device to having just one shared cycle processes. A less diverse skill-set for developers is required with cross-platform development. Some processes within the development cycle still require redundant activities.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2021

CHARGED POINT DEFECTS AND DEFECT COMPLEXES IN PHOSPHORENE AND STRUCTURAL PREDICTION OF TAU-11, A DENSITY FUNCTIONAL THEORY APPROACH

With the advent of powerful computers, first principle calculations have become a robust and reliable tool to complement experiments in the study of materials. First principle calculations such as density functional theory can be used to guide experiments to save time and effort when it comes to new and advanced materials discovery. Study of charge defects in materials and crystal structure prediction are such areas in which density functional theory calculations facilitate the prediction of defect formation energy, charge transition levels and elemental site occupations. Experimentally, studying charge defects requires inferring results from various techniques. Likewise, determining site occupancies for similar elements using experimental techniques is challenging and sometimes impossible. In this work, we study the charged intrinsic and extrinsic defects and defect complexes in phosphorene and determine the site occupancies of Al, Fe and Si in the τ11 phase using density functional theory. In the defect work, we calculate the defect formation energy, charge transition level, binding energies and Stokes shift for vacancy, dopant substitution and dopant-vacancy defect complexes in phosphorene. We found that vacancy defect in phosphorene becomes negatively charged in n-type doping and may passivate the dopants and reduce carrier concentration and mobility. For non-metal dopants in phosphorene, we predict that O, S and Si prefer to form dopant-vacancy complexes removing the vacancy defect states from the band gap. Mn dopant-vacancy defect complex exhibits possibility of switching between two magnetic spin states. Lastly, using density functional theory, we complement the results from neutron powder diffraction to determine the site occupancies of Al and Si in τ11 phase which was used to determine the alloying element to develop a high temperature and low density alloy.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Computational Study of Short-Pulse Laser-Induced Generation of Crystal Defects in Ni-Based Single-Phase Binary Solid–Solution Alloys

Single-phase concentrated solid–solution alloys exhibit enhanced mechanical characteristics and radiation damage resistance, making them promising candidate materials for applications involving an exposure to rapid localized energy deposition. We use large-scale atomistic modeling to investigate the mechanisms of the generation of vacancies, dislocations, stacking faults, and twin boundaries in Ni, Ni 50 Fe 50 , Ni 80 Fe 20 , and Ni 80 Cr 20 targets irradiated by short laser pulses in the regime of melting and resolidification. The decrease in the thermal conductivity and strengthening of the electron–phonon coupling due to the intrinsic chemical disorder in the solid-solution alloys are found to have important implications on localization of the energy deposition and generation of thermoelastic stresses. The interaction of the laser-induced stress waves with the melting front is found to play a key role in roughening of the crystal–liquid interface and generation of dislocations upon the solidification. A common feature revealed in the structural analysis of all irradiated targets is the presence of high vacancy concentrations exceeding the equilibrium values at the melting temperature by about an order of magnitude. On the basis of the results of molecular dynamics simulations of solidification occurring at fixed levels of undercooling, the generation of vacancies is correlated with the velocity of the solidification front, and the processes responsible for creating the strong vacancy supersaturation are revealed. The suppression of the vacancy generation in the solid–solution alloys is also revealed and related to combined effect of enhanced vacancy mobility and higher energy of the vacancy formation in the alloy systems. The analysis of the first atomic shells surrounding the vacancy sites in Ni–Fe alloys uncovers the preference for the vacancy sites to be surrounded by Fe atoms and suggests that atomic-scale chemical heterogeneities may play an important role in defining the behavior and properties of the single-phase concentrated solid-solution alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Outcomes of PAX sapiens-Supported Global Wildlife Data Sharing Conferences for Enhanced One Health Security (GWDSC)

Across two consecutive Global Wildlife Data Sharing Conferences supported by PAX sapiens—Year 1 (May 2024) at Pacific Northwest National Laboratory and Year 2 (2025) in Ciudad Real, Spain—the initiative converted wildlife data sharing from aspiration into operational reality, producing measurable impacts in platform development, data mobilization, standards harmonization, and international partnership formation. The conferences addressed a critical gap in global health security: while 75% of emerging infectious diseases affect both humans and animals and over 60% originate in wildlife, wildlife health surveillance has historically lagged behind human and agricultural sectors due to fragmented databases, inconsistent terminology, uneven capacity, and limited cross-border coordination. By convening practitioners, government agencies, international organizations, academic institutions, and NGOs, the GWDSC catalyzed trust-based relationships and practical workflows that enable earlier detection, better risk assessment, and more effective prevention of threats at the wildlife–domestic animal–human–environment interface.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

User Access to Scientific Facilities via 5G: A Cyber Security Thought Experiment

5G is more than an over-the-air radio technology upgrade. It is a strategy to extend Mobile Network Operator service offerings beyond traditional voice, instant messaging and Internet access. 5G Mobile Network Operators will offer new telecommunication services that include enhanced guarantees of confidentiality, integrity and availability. How could such services change the way Science collaborations connect scientists to supercomputers and other scientific facilities? Current scientific collaborations implicitly trust cloud service providers to securely store and process data. The perceived risks of outsourcing Science data security are counterbalanced by assurances that cloud providers operate at a scale that allows them to implement security measures impractical for Science collaborations (e.g. continuous system administrator behavioral monitoring and strict individual separation of duties). If that is true for a cloud service provider like Amazon Web Services (2018 revenue: $25.7 billion), could it also be true for Mobile Network Operators like Verizon Wireless (2018 revenue: $91.7 billion) or AT&T Mobility (2018 revenue: $71.3 billion)? DOE Leadership Class supercomputer facility users currently access them from the public Internet via Secure Shell. The sponsors and operators of the supercomputer facilities have determined that the public Internet path between the Scientist’s Device and the Login Node does not natively provide enough confidentiality or integrity to protect those communications. Therefore, the facilities achieve additional confidentiality and integrity by requiring Secure Shell encryption across those untrusted network paths. Using 5G Network Slice technology, a Mobile Network Operator may offer communication services between supercomputer users and facilities that natively provide confidentiality and integrity guarantees. Sponsors and operators of supercomputer facilities may determine that these guarantees provide enough confidentiality and integrity to protect those communications. If so, a 5G Network Slice could replace an SSH session running over the public Internet. Finally, this use case could be extended to other Office of Science user facility access requirements. Consider microscopy instruments at (e.g.) the Center for Nanoscale Materials or the Environmental Molecular Sciences Laboratory. The embedded systems controlling such instruments may not always support encrypted network access technologies like SSH. 5G Network Slices may offer an alternative to current VPN or SSH tunneling techniques, with additional benefits like guaranteed minimum bandwidth.

5G↗
DOE OSTI2020

Insights into the dynamics between viruses and their hosts in a hot spring microbial mat

Abstract Our current knowledge of host–virus interactions in biofilms is limited to computational predictions based on laboratory experiments with a small number of cultured bacteria. However, natural biofilms are diverse and chiefly composed of uncultured bacteria and archaea with no viral infection patterns and lifestyle predictions described to date. Herein, we predict the first DNA sequence-based host–virus interactions in a natural biofilm. Using single-cell genomics and metagenomics applied to a hot spring mat of the Cone Pool in Mono County, California, we provide insights into virus–host range, lifestyle and distribution across different mat layers. Thirty-four out of 130 single cells contained at least one viral contig (26%), which, together with the metagenome-assembled genomes, resulted in detection of 59 viruses linked to 34 host species. Analysis of single-cell amplification kinetics revealed a lack of active viral replication on the single-cell level. These findings were further supported by mapping metagenomic reads from different mat layers to the obtained host–virus pairs, which indicated a low copy number of viral genomes compared to their hosts. Lastly, the metagenomic data revealed high layer specificity of viruses, suggesting limited diffusion to other mat layers. Taken together, these observations indicate that in low mobility environments with high microbial abundance, lysogeny is the predominant viral lifestyle, in line with the previously proposed “Piggyback-the-Winner” theory.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2016

Report on the Second ARM Mobile Facility (AMF2) Roll, Pitch, and Heave (RPH) Stabilization Platform: Design and Evaluation

One of the primary objectives of the U.S. Department of Energy’s Atmospheric Radiation Measurement (ARM) Climate Research Facility’s second Mobile Facility (AMF2) is to obtain reliable measurements of solar, surface, and atmospheric radiation, as well as cloud and atmospheric properties, from ocean-going vessels. To ensure that these climatic measurements are representative and accurate, many AMF2 instrument systems are designed to collect data in a zenith orientation. A pillar of the AMF2 strategy in this effort is the use of a stable platform. The purpose of the platform is to 1) mitigate vessel motion for instruments that require a truly vertical orientation and keep them pointed in the zenith direction, and 2) allow for accurate positioning for viewing or shading of the sensors from direct sunlight. Numerous ARM instruments fall into these categories, but perhaps the most important are the vertically pointing cloud radars, for which vertical motions are a critical parameter. During the design and construction phase of AMF2, an inexpensive stable platform was purchased to perform the stabilization tasks for some of these instruments. The first table compensated for roll, pitch, and yaw (RPY) and was reported upon in a previous technical report (Kafle and Coulter, 2012). Subsequently, a second table was purchased specifically for operation with the Marine W-band cloud radar (MWACR). Computer programs originally developed for RPY were modified to communicate with the new platform controller and with an inertial measurements platform that measures true ship motion components (roll, pitch, yaw, surge, sway, and heave). This platform could not be tested dynamically for RPY because of time constraints requiring its deployment aboard the container ship Horizon Spirit in September 2013. Hence the initial motion tests were conducted on the initial cruise. Subsequent cruises provided additional test results. The platform, as tested, meets all the design and performance criteria established for its use. This is a report of the results of those efforts and the critical points in moving forward

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2017

Modeling plug-in electric vehicle charging demand with BEAM: the framework for behavior energy autonomy mobility

This report summarizes the BEAM modeling framework (Behavior, Energy, Mobility, and Autonomy) and its application to simulating plug-in electric vehicle (PEV) mobility, energy consumption, and spatiotemporal charging demand. BEAM is an agent-based model of PEV mobility and charging behavior designed as an extension to MATSim (the Multi-Agent Transportation Simulation model). We apply BEAM to the San Francisco Bay Area and conduct a preliminary calibration and validation of its prediction of charging load based on observed charging infrastructure utilization for the region in 2016. We then explore the impact of a variety of common modeling assumptions in the literature regarding charging infrastructure availability and driver behavior. We find that accurately reproducing observed charging patterns requires an explicit representation of spatially disaggregated charging infrastructure as well as a more nuanced model of the decision to charge that balances tradeoffs people make with regards to time, cost, convenience, and range anxiety.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2023

Airport Infrastructure Planning Using Multi-Stage Stochastic Programming

The Athena project, funded by the Department of Energy, has worked to identify the critical infrastructure at Dallas Fort Worth (DFW) Airport which influences mobility between the airport and the surrounding city of Dallas. Using scalable methods that can leverage HPC resources we have developed a multi-stage stochastic infrastructure expansion model for determining parking and curb modifications to the DFW Airport over a 20-year horizon. Additionally, we have explored the impacts of congestion pricing in conjunction with infrastructure modifications. Our multi-stage stochastic model is implemented using the mpi-sppy software and solved in parallel using progressive hedging on the National Renewable Energy Laboratory's HPC system Eagle. In this talk we present results from solving this model at scale.

airport planning↗
DOE OSTI2018

Anomaly analysis and visualization for dynamic networks through spatiotemporal graph segmentations

With recent technology advance in Internet of Things (IoT) that involves human, sensors, and mobile devices, networks are not only growing much larger but more complex and dynamic in nature. The spatiotemporal dynamics of networks are represented by both topological changes and temporal shifts of attribute information associated with network components. Understanding the pattern and trend of dynamic networks is increasingly important. While data mining approaches are generally useful in analyzing the statistical properties of networks, there has been recent trend to consider bringing human into the loop, and to examine how feedback from visualizations of large-scale dynamic networks can further improve data mining and machine learning. Traditional visualization methods based on animation and sequences of snapshot graphs are also limited by human cognitive capability. Here, we present a dynamic network analysis and visualization (DNAV) tool which explores the spatiotemporal dimensions of graph components. In particular, nodes and edges are augmented with spatiotemporal segmentation based on both topological and attribute dynamics (e.g., time and locations of connectivity). To further facilitate analysis of large dynamic networks, DNAV includes statistical dynamic overviews alongside graph views, as well as data filtering modules for scalable analysis. Using case studies on public datasets, we demonstrate the effectiveness of DNAV in understanding and analyzing anomalies in dynamic networks such as computer communication networks.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2014

Cyberspace modernization. An interest protocol planning advisory

A common challenge across the communications and information technology (IT) sectors is Internet + modernization + complexity + risk + cost. Cyberspace modernization and cyber security risks, issues, and concerns impact service providers, their customers, and the industry at large. Public and private sectors are struggling to solve the problem. New service opportunities lie in mobile voice, video, and data, and machine-to-machine (M2M) information and communication technologies that are migrating not only to predominant Internet Protocol (IP) communications, but also concurrently integrating IP, version 4 (IPv4) and IP, version 6 (IPv6). With reference to the Second Internet and the Internet of Things, next generation information services portend business survivability in the changing global market. The planning, architecture, and design information herein is intended to increase infrastructure preparedness, security, interoperability, resilience, and trust in the midst of such unprecedented change and opportunity. This document is a product of Sandia National Laboratories Tribal Cyber and IPv6 project work. It is a Cyberspace Modernization objective advisory in support of bridging the digital divide through strategic partnership and an informed path forward.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Enabling Low-Temperature (LTP) Ignition Technologies for Multi-Mode Engines through the Development of a Validated High-Fidelity LTP Model for Predicative Simulations Tools

The goal of multi-mode engine architectures is to extend current lean-burn dilution limits with renewable fuels, which requires spark plugs to deposit high energies (hundreds of mJ) in order to initiate ignition and complete combustion. At elevated energy deposition rates, spark plugs experience increased electrode erosion and thermal losses, which ultimately shortens the spark-plug lifetime and lowers ignition efficiency. As such, in order to safeguard the efficiency gains of multi-mode concepts, new and improved ignition technologies are required. Recently, non-equilibrium low-temperature plasmas (LTP) have been shown to promote energy-efficient ignition via quenching and transport of electronically excited atoms and molecules, selective radical production and fast heating of hydrocarbon/air mixtures [1-2]. Thus, LTP is seen as a technology that can potentially improve the energy extraction efficiency of fuels, while enabling kinetically controlled combustion modes towards fuel leaner conditions to realize current DOE VTO goals of improving the sustainability of future mobility [3]. Although many previous studies have demonstrated the efficacy of plasma-assisted ignition to enhance combustion, the detailed enhancement mechanisms remain largely unknown, especially for oxygenated fuels and at elevated pressures that are most relevant to practical engine conditions. These barriers hinder the development of accurate and comprehensive numerical models that seek to describe LTP-based ignition in existing engine design software tools and methods. Current state-of-the-art simulation capabilities for LTP ignition systems are in need of improvements since they deliver qualitative results only due to important limitations of existing approaches. Firstly, validated kinetic models with elementary steps for plasma discharges in oxygenated fuel/air mixtures of relevance to the transportation sector are required. Such kinetic models do not exist at present and will be developed and validated within this project. Secondly, plasma discharges and reactive mixture ignition are multi-scale, unsteady processes requiring high-performance numerical methods and software that execute efficiently on DOE supercomputers. Such software does not exist at present and will be developed and applied to practical LTP ignition scenarios as part of this project. Thirdly, experimental databases that are tailored to serve as benchmark in support of the development of predictive computational models of LTP ignition do not exist and will be part of this project.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2021

A Poisson–Nernst–Planck Model of Ion Transport and Interface Segregation in Metal–Insulator–Semiconductor Structures and Solar Cells

A numerical model that describes the transport of mobile ionic species in metal–insulator–semiconductor (MIS) and photovoltaic (PV) devices subject to temperature and voltage stress is presented. The finite element method (FEM) is used to solve the Nernst–Planck equation while imposing Poisson's equation self-consistently as a restriction for the electrostatic potential. This allows the contribution of the ionic species to the potential to be taken into account. Using a variational formulation eases the implementation of diverse boundary conditions, including the incorporation of segregation kinetics at the device interfaces. Segregation across the dielectric–semiconductor interface is relevant to modeling the electronic device degradation in systems where contamination reaches the semiconductor. The model in closed systems with no-flux boundary conditions is validated first. In the limiting case of low contamination levels with respect to the gate bias, the FEM solution matches analytically derived approximations. Then, the implementation is broadened to include an open boundary at the dielectric–semiconductor interface to account for leakage of ions. The predicted time dependence of the flatband voltage in Na-contaminated MIS test structures agrees well with measurements. This model successfully captures the role of long-range ion transport at concentrations of relevance to electronic and PV device instability and neuromorphic computing.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Structure, dynamics and stability of water/scCO 2 /mineral interfaces from ab initio molecular dynamics simulations

Here, the interface between a solid and a complex multi-component liquid forms a unique reaction environment whose structure and composition can significantly deviate from either bulk or liquid phase and is poorly understood due the innate difficulty to obtain molecular level information. Feldspar minerals, as typified by the Ca-end member Anorthite, serve as prototypical model systems to assess the reactivity and ion mobility at solid/water-bearing supercritical fluid (WBSF) interfaces due to recent X-ray based measurements that provide information on water-film formation, and cation vacancies at these surfaces. Using density functional theory based molecular dynamics, which allows the evaluation of reactivity and condensed phase dynamics on equal footing, we report on the structure and dynamics of water nucleation and surface aggregation, carbonation and Ca mobilization under geologic carbon sequestration scenarios (T = 323 K and P = 90 bar). We find that water has a strong enthalpic preference for aggregation on a Ca-rich, O-terminated anorthite (001) surface, but entropy strongly hinders the film formation at very low water concentrations. Carbonation reactions readily occur at electron-rich terminal Oxygen sites adjacent to cation vacancies, when in contact with supercritical CO 2 . Cation vacancies of this type can form readily in the presence of a water layer that allows for facile and enthalpicly favorable Ca 2+ extraction and solvation. Apart from providing unprecedented molecular level detail of a complex three component (mineral, water and scCO 2 ) system), this work highlights the ability of modern capabilities of AIMD methods to begin to qualitatively and quantitatively address structure and reactivity at solid-liquid interfaces of high chemical complexity. This work was supported by the US Department of Energy, Office of Fossil Energy (M.-S. L., B. P. M. and V.-A. G.) and the Office of Basic Energy Science, Division of Chemical Sciences, Geosciences and Biosciences (R.R.), and performed at the Pacific Northwest National Laboratory (PNNL). PNNL is a multi-program national laboratory operated for DOE by Battelle. Computational resources were provided by PNNL’s Platform for Institutional Computing (PIC), the W. R. Wiley Environmental Molecular Science Laboratory (EMSL), a national scientific user facility sponsored by the Department of Energy’s Office of Biological and Environmental Research located at PNNL and the National Energy Research Scientific Computing Center (NERSC) at Lawrence Berkeley National Laboratory.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Computational study of Fermi kinetics transport applied to large-signal RF device simulations

Here, a detailed description and analysis of the Fermi kinetics transport (FKT) equations for simulating charge transport in semiconductor devices is presented. The fully coupled nonlinear discrete FKT equations are elaborated, as well as solution methods and work-flow for the simulation of RF electronic devices under large-signal conditions. The importance of full-wave electromagnetics is discussed in the context of high-speed device simulation, and the meshing requirements to integrate the full-wave solver with the transport equations are given in detail. The method includes full semiconductor band structure effects to capture the scattering details for the Boltzmann transport equation. The method is applied to high-speed gallium nitride devices. Finally, numerical convergence and stability examples provide insight into the mesh convergence behavior of the deterministic solver.

42 ENGINEERING↗
DOE OSTI2022

2021 Consequence Management Hotline Drill After Action Report

In March 2021, a functional area drill was held at the Remote Sensing Laboratory–Nellis that focused on using CBRNResponder and the Digital Field Monitoring (DFM) tablets for sample hotline operations and the new paper Sample Control Forms (SCFs) for sample collection. Participants included staff trained and billeted as sample control specialists and Consequence Management Response Team (CMRT) field monitoring personnel. Teams were able to successfully gather and transfer samples to the sample control hotline staff through the manual process, though there were several noted areas for improvement. In July and October 2021, two additional functional area drills were held at Sandia National Laboratories that focused on field sample collection and custody transfer at the sample control hotline for the Consequence Management (CM) Radiological Assistance Program (RAP) program. The overarching goal of the drills was to evaluate the current CM process for sample collection, sample drop off, and sample control using the CBRNResponder mobile and web-based applications. The July 2021 drill had an additional focus to have a subset of samples analyzed by the local analytical laboratory, Radiation Protection Sample Diagnostics (RPSD) laboratory, to evaluate the Laboratory Access portal on CBRNResponder. All three drills were able to accomplish their objectives however, there were several issues noted (Observations: 25 Urgent, 29 Important, and 22 Improvement Opportunities). The observations were prioritized according to their impact on the mission as well as categorized to align with the programmatic functional area required to address the issue. This report provides additional detail on each observation for skillset/program leads and software developers to consider for future improvement or mandatory efforts.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗
DOE OSTI2026

Holistic Transportation and Energy Modeling

This project advances the development and application of the TEMPO transportation energy systems model to support DOE analysis of evolving mobility futures. Recent work has focused on improving model transparency, performance, and fidelity through a redesigned software architecture and updated technology adoption scenarios aligned with the latest data and assumptions. Ongoing efforts aim to expand TEMPO's ability to assess transportation affordability and consumer decision-making, including vehicle ownership dynamics and distributional impacts across households. These enhancements position TEMPO to better inform policy and R&D decisions by providing more behaviorally realistic and policy-relevant insights into transportation energy use, technology adoption, and system-level outcomes.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗