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DOE OSTI2021

CHARMM-GUI Nanomaterial Modeler for Modeling and Simulation of Nanomaterial Systems

Molecular modeling and simulation are invaluable tools for nanoscience that predict mechanical, physicochemical, and thermodynamic properties of nanomaterials and provide molecular-level insight into underlying mechanisms. However, building nanomaterial-containing systems remains challenging due to the lack of reliable and integrated cyberinfrastructures. Here we present Nanomaterial Modeler in CHARMM-GUI, a web-based cyberinfrastructure that provides an automated process to generate various nanomaterial models, associated topologies, and configuration files to perform state-of- the-art molecular dynamics simulations using most simulation packages. The nanomaterial models are based on the interface force field, one of the most reliable force fields (FFs). The transferability of nanomaterial models among the simulation programs was assessed by single-point energy calculations, which yielded 0.01% relative absolute energy differences for various surface models and equilibrium nanoparticle shapes. Three widely used Lennard-Jones (LJ) cutoff methods are employed to evaluate the compatibility of nanomaterial models with respect to conventional biomolecular FFs: simple truncation at r = 12 Å (12 cutoff), force-based switching over 10 to 12 Å (10-12 fsw), and LJ particle mesh Ewald with no cutoff (LJPME). The FF parameters with these LJ cutoff methods are extensively validated by reproducing structural, interfacial, and mechanical properties. As a result, we find that the computed density and surface energies are in good agreement with reported experimental results, although the simulation results increase in the following order: 10-12 fsw <12 cutoff < LJPME. Nanomaterials in which LJ interactions are a major component show relatively higher deviations (up to 4% in density and 8% in surface energy differences) compared with the experiment. Nanomaterial Modeler's capability is also demonstrated by generating complex systems of nanomaterial-biomolecule and nanomaterial-polymer interfaces with a combination of existing CHARMM-GUI modules. We hope that Nanomaterial Modeler can be used to carry out innovative nanomaterial modeling and simulations to acquire insight into the structure, dynamics, and underlying mechanisms of complex nanomaterial-containing systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Validation and parameterization of a novel physics-constrained neural dynamics model applied to turbulent fluid flow

We report, in fluid physics, data-driven models to enhance or accelerate time to solution are becoming increasingly popular for many application domains, such as alternatives to turbulence closures, system surrogates, or for new physics discovery. In the context of reduced order models of high-dimensional time-dependent fluid systems, machine learning methods grant the benefit of automated learning from data, but the burden of a model lies on its reduced-order representation of both the fluid state and physical dynamics. In this work, we build a physics-constrained, data-driven reduced order model for Navier–Stokes equations to approximate spatiotemporal fluid dynamics in the canonical case of isotropic turbulence in a triply periodic box. The model design choices mimic numerical and physical constraints by, for example, implicitly enforcing the incompressibility constraint and utilizing continuous neural ordinary differential equations for tracking the evolution of the governing differential equation. We demonstrate this technique on a three-dimensional, moderate Reynolds number turbulent fluid flow. In assessing the statistical quality and characteristics of the machine-learned model through rigorous diagnostic tests, we find that our model is capable of reconstructing the dynamics of the flow over large integral timescales, favoring accuracy at the larger length scales. More significantly, comprehensive diagnostics suggest that physically interpretable model parameters, corresponding to the representations of the fluid state and dynamics, have attributable and quantifiable impact on the quality of the model predictions and computational complexity.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS2016

Unmanned Aerial Systems Traffic Management (UTM): Safely Enabling UAS Operations in Low-Altitude Airspace

Currently, there is no established infrastructure to enable and safely manage the widespread use of low-altitude airspace and UAS flight operations. Given this, and understanding that the FAA faces a mandate to modernize the present air traffic management system through computer automation and significantly reduce the number of air traffic controllers by FY 2020, the FAA maintains that a comprehensive, yet fully automated UAS traffic management (UTM) system for low-altitude airspace is needed. The concept of UTM is to begin by leveraging concepts from the system of roads, lanes, stop signs, rules and lights that govern vehicles on the ground today. Building on its legacy of work in air traffic management (ATM), NASA is working with industry to develop prototype technologies for a UAS Traffic Management (UTM) system that would evolve airspace integration procedures for enabling safe, efficient low-altitude flight operations that autonomously manage UAS operating in an approved low-altitude airspace environment. UTM is a cloud-based system that will autonomously manage all traffic at low altitudes to include UASs being operated beyond visual line of sight of an operator. UTM would thus enable safe and efficient flight operations by providing fully integrated traffic management services such as airspace design, corridors, dynamic geofencing, severe weather and wind avoidance, congestion management, terrain avoidance, route planning re-routing, separation management, sequencing spacing, and contingency management. UTM removes the need for human operators to continuously monitor aircraft operating in approved areas. NASA envisions concepts for two types of UTM systems. The first would be a small portable system, which could be moved between geographical areas in support of operations such as precision agriculture and public safety. The second would be a Persistent system, which would support low-altitude operations in an approved area by providing continuous automated coverage. Both would require persistent communication, navigation, and surveillance (CNS) coverage to track, ensure, and monitor conformance. UTM is creating an airspace management tool that allows the ATM system to accommodate the number of UAS that will operate in the low altitude airspace. The analogy is just because we have a car, whether its autonomous or someone is driving, does not diminish the need for a road or road signs or rules of the road.

traffic management↗

DOE OSTI2024

Installation and Testing of a Two-Level Model Predictive Control Building Energy Management System

Not provided.

Automation & Control Systems↗

DOE OSTI2024

A Multi-Dimensional Benefit Assessment of Automated Mobility Platforms (AMP) for Large Facilities

Automated Mobility Platform (AMP) is a general term for intelligently managed passenger mobility systems that leverage automation and electrification to improve system performance and sustainability through the integration of real-time data streams with advanced decision-making processes tailored for use in large facilities. Using airports as an example, the rapid growth in air travel demand has led to facility expansions and congested terminals, which directly impacts equity (e.g., increased challenges for passengers with reduced mobility [PRMs]) and sustainability - both of which are important metrics often neglected during the engineering design process. Therefore, to evaluate systems and inform critical decisions more effectively, a holistic evaluation framework is proposed that includes equity, sustainability, and infrastructure perspectives - referred to as a multidimensional benefit assessment. More specifically, the following analysis focuses on: (1) mobility, with emphasis on travel time and accessibility within an airport, contrasting existing systems with the proposed AMP system; (2) equity analysis, specifically to the PRM community, but with an eye to the whole of society; (3) energy consumption and greenhouse gas (GHG) emissions associated with intra-airport mobility, comparing and contrasting modes as well as impacts on overall airport operations efficiency; and (4) fundamental changes in building design enabled by AMPs for larger and more flexible, functional, and energy-efficient structures.

ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2023

Spatially Adaptive Tunable Lighting Control System with Expanded Wellness and Energy Saving Benefits

Lighting design is becoming increasingly complex, including active dimming for energy savings and spectral tuning for human wellbeing. Modern commercial lighting control systems are already difficult to use, and maintain, and even with so-called Smart Lighting, optimizing light settings is rapidly exceeding the capabilities of direct human control, limiting the adoption of lighting control systems. The growing importance of Occupancy Centric Controls (OCC) for advanced building management systems can be applied to the development of autonomous lighting system controls needed to drive the adoption of advanced lighting controls for improved adaptive “sculpted illumination” for both greater energy savings and broader human wellbeing perspectives. This project, led by Rensselaer Polytechnic Institute, entitled “Spatially adaptive tunable lighting control system with expanded wellness and energy saving benefits” will develop and test an entirely new platform for automated optimized lighting design and control that requires little or no human engagement, yet contours lighting profiles automatically to minimize lighting energy use. We call this approach to lighting control “dynamic light sculpting” since the right amount of illumination is automatically delivered to occupants in real time. Since the system uses new, privacy-preserving occupant position and pose detection technologies developed by Rensselaer for broad OCC building applications, the control system will analyze how to deliver the right amount of the right type of illumination only where and when it is needed based these OCC platforms. To create these powerful autonomous lighting control platforms, the project will integrate evolving augmented reality (AR) and virtual reality (VR) tools with sophisticated lighting and interior design toolkits to create interactive lighting design and control simulators. Using the quickly growing paradigm of digital twins, these tools will integrate light fixture properties, occupancy sensor data, interior design data, and lighting specifications to accurately visualize how various design concepts interact with simulated yet realistic human activities that occur in commercial office buildings of various types. These advanced digital twin design and simulation tools will be combined with a new class of digitally-programmable LED lighting fixtures that can dynamically change the spectral content and direction of light emission. When fully integrated, the new autonomous lighting control system will take all of the guesswork out of optimizing light quality while minimizing energy consumption. Digital twin tools will simplify the design, installation, commissioning, operation, and maintenance of future energy-efficient lighting systems. It should be possible to reduce lighting energy costs from 40% to 70% with OCC based dynamic light sculpting systems. The work will be led by the Center for Lighting Enabled Systems and Applications (LESA) and the Center for Architectural Science and Ecology (CASE), both at Renssealer Polytechnic Institute; Lumileds, a global leader in the development of advanced LED systems; and HKS, a leading global architecture design firm. This interdisciplinary project team’s experience includes all of the design simulation tools, VR/AR digital twin visualization technology, advanced occupancy sensing technology, and complex control system design capabilities that will revolutionize lighting design and control technology to autonomously deliver high-quality lighting that improves human health and wellbeing while simultaneously maximizing lighting energy savings.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2022

Graph-component approach to defect identification in large atomistic simulations

In this work, the graph-theoretical concept of connected components is employed to extract the evolution of defect configurations in a polycrystalline aluminum structure containing ~8.3 million atoms. This graph-component approach is applied to reveal details of defect formation, transport, and transformation in the polycrystalline Al under large shear deformation. Building upon standard nearest neighbor analysis, graph theory and associated tools are used to reduce the multi-million-atom system into discrete component subgraphs that represent distinct structural defects. This method allows the automated identification, characterization, and tracking of defective regions within large volumes of data representing atomic-scale processes. Such analysis elucidates relationships between external stimuli, such as strain, and defect distributions, which have a large influence on material properties. The Graph Analytics for Large Atomistic Simulations (GALAS) codebase that implements this analysis, together with user guidance, is openly available at https://github.com/pnnl/galas.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Human-System Interface Design Review Guidelines

The U.S. Nuclear Regulatory Commission (NRC) staff reviews the human factors engineering (HFE) aspects of nuclear power plants in accordance with the Standard Review Plan (NUREG-0800, Standard Review Plan for the Review of Safety Analysis Reports for Nuclear Power Plants: LWR Edition). The Human Factors Engineering Program Review Model (NUREG-0711, Revision 3, issued November 2012) contains detailed design review procedures. As part of the review process, the interfaces between plant personnel and the plant's systems and components are evaluated for conformance with HFE guidelines. This document, Human-System Interface Design Review Guidelines (NUREG-0700, Revision 3), provides the guidelines necessary to perform this evaluation. The review guidelines address the physical and functional characteristics of human-system interfaces (HSIs). Because these guidelines only address the HFE aspects of design and not other related considerations, such as instrumentation and control and structural design, they are referred to as HFE guidelines. In addition to the review of actual HSIs, the NRC staff can use the NUREG-0700 guidelines to evaluate a design-specific HFE guidelines document or style guide. The HFE guidelines are organized into four basic parts, which are divided into sections. Part I contains guidelines for the basic HSI elements: information displays, user-interface interaction and management, and analog displays and controls. These elements are used as building blocks to develop HSI systems to serve specific functions. Part II contains the guidelines for reviewing the following HSI systems: alarm system, safety parameter display system, group-view display system, soft control system, computer-based procedure system, automation system, and communication system. Part III provides guidelines for the review of workstations and workplaces. Part IV provides guidelines for the review of HSI support (i.e., maintainability of digital systems and degraded HSI and instrumentation and control conditions).

42 ENGINEERING↗

NASA NTRS1993

An intelligent planning and scheduling system for the HST servicing missions

A new, intelligent planning and scheduling system has been delivered to NASA-Goddard Space Flight Center (GSFC) to provide support for the up-coming Hubble Space Telescope (HST) Servicing Missions. This new system is the Servicing Mission Planning and Replanning Tool (SM/PART). SM/PART is written in C and runs on a UNlX-based workstation (IBM RS/6000) under Motif. SM/PART effectively automates the complex task of building or rebuilding integrated timelines and command plans which are required by HST Servicing Mission personnel at their consoles during the missions. SM/PART is able to quickly build or rebuild timelines based on information stored in a Knowledge Base (KB) by using an Artificial Intelligence (AI) tool called the Planning And Resource Reasoning (PARR) shell. After a timeline has been built in the batch mode, it can be displayed and edited in an interactive mode with help from the PARR shell. Finally a detailed command plan is generated. The capability to quickly build or rebuild timelines and command plans provides an additional safety factor for the HST, Shuttle and Crew.

Johnson, Jay↗

NASA NTRS2021

Regional Air Mobility: Leveraging Our National Investments to Energize the American Travel Experience

America is home to over 5,000 airports available for public use, yet only 30 of these airports serve over 70% of all travelers.01 Despite this vast network of airports, the majority are underutilized due to air transportation services that have trended towards consolidation by putting more people into fewer, larger aircraft on well-traveled routes. Also, these bigger jet-propelled aircraft can only take off from and land on longer airstrips. Regional Air Mobility (RAM) will fundamentally change how we travel by bringing the convenience, speed, and safety of air travel to all Americans, regardless of their proximity to a travel hub or urban center. We advocate RAM technology investment as complementary to and an accelerator for Advanced Air Mobility (AAM) and other initiatives that aspire to transform the airspace. Through targeted advanced technology investments, such as aircraft automation, enhanced operational models, more efficient aircraft and propulsion systems, and expanded airport renewable energy generation, many of which are already underway, RAM will increase the safety, accessibility, and affordability of regional travel while building on the extensive and underutilized federal, state, and local investment in our nation’s local airports.

Regional Air Mobility↗

NASA NTRS1990

Spacecraft command verification: The AI solution

Recently, a knowledge-based approach was used to develop a system called the Command Constraint Checker (CCC) for TRW. CCC was created to automate the process of verifying spacecraft command sequences. To check command files by hand for timing and sequencing errors is a time-consuming and error-prone task. Conventional software solutions were rejected when it was estimated that it would require 36 man-months to build an automated tool to check constraints by conventional methods. Using rule-based representation to model the various timing and sequencing constraints of the spacecraft, CCC was developed and tested in only three months. By applying artificial intelligence techniques, CCC designers were able to demonstrate the viability of AI as a tool to transform difficult problems into easily managed tasks. The design considerations used in developing CCC are discussed and the potential impact of this system on future satellite programs is examined.

Fesq, Lorraine M.↗

NASA NTRS1991

On the role of exchange of power and information signals in control and stability of the human-robot interaction

A human's ability to perform physical tasks is limited, not only by his intelligence, but by his physical strength. If, in an appropriate environment, a machine's mechanical power is closely integrated with a human arm's mechanical power under the control of the human intellect, the resulting system will be superior to a loosely integrated combination of a human and a fully automated robot. Therefore, we must develop a fundamental solution to the problem of 'extending' human mechanical power. The work presented here defines 'extenders' as a class of robot manipulators worn by humans to increase human mechanical strength, while the wearer's intellect remains the central control system for manipulating the extender. The human, in physical contact with the extender, exchanges power and information signals with the extender. The aim is to determine the fundamental building blocks of an intelligent controller, a controller which allows interaction between humans and a broad class of computer-controlled machines via simultaneous exchange of both power and information signals. The prevalent trend in automation has been to physically separate the human from the machine so the human must always send information signals via an intermediary device (e.g., joystick, pushbutton, light switch). Extenders, however are perfect examples of self-powered machines that are built and controlled for the optimal exchange of power and information signals with humans. The human wearing the extender is in physical contact with the machine, so power transfer is unavoidable and information signals from the human help to control the machine. Commands are transferred to the extender via the contact forces and the EMG signals between the wearer and the extender. The extender augments human motor ability without accepting any explicit commands: it accepts the EMG signals and the contact force between the person's arm and the extender, and the extender 'translates' them into a desired position. In this unique configuration, mechanical power transfer between the human and the extender occurs because the human is pushing against the extender. The extender transfers to the human's hand, in feedback fashion, a scaled-down version of the actual external load which the extender is manipulating. This natural feedback force on the human's hand allows him to 'feel' a modified version of the external forces on the extender. The information signals from the human (e.g., EMG signals) to the computer reflect human cognitive ability, and the power transfer between the human and the machine (e.g., physical interaction) reflects human physical ability. Thus the information transfer to the machine augments cognitive ability, and the power transfer augments motor ability. These two actions are coupled through the human cognitive/motor dynamic behavior. The goal is to derive the control rules for a class of computer-controlled machines that augment human physical and cognitive abilities in certain manipulative tasks.

Kazerooni, H.↗

DOE OSTI2021

Transformative Building Envelope Retrofit Using Insulation-Inflatable Walls Assisted by Automation

This work highlights the effort to develop a low-cost envelope retrofit for homes built prior to the implementation of energy conservation measures established by the Department of Energy. Inflatable structures were constructed to conform to the exterior envelope (a corner wall construction with a fenestration was used as a prototype). The structures were then filled with spray polyurethane foam insulation. The flexibility in construction and the ability to fill with spray polyurethane foam insulation were demonstrated. In addition, hygrothermal simulations showed that the installation of these systems does not compromise the moisture durability of uninsulated and insulated building envelopes across eight climate zones from hot humid to subarctic. Preliminary cost estimates, based on retail pricing, of the inflatable retrofit including 3 inches of spray foam insulation (insulation value of approximately R 20) is $\$ 4.25$ per square foot uninstalled. The installed cost was calculated using two labor rates, the labor rate for the installation of a weather resistive barrier and the installation of spray foam insulation. Aggregating those values into one labor rate results in an installed cost between $\$ 11$ and $\$ 28$ per square foot. The low end includes the installation of vinyl siding as the exterior cladding. The higher value includes an exterior stucco finish.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

NASA NTRS2016

SIG: Multiple Views on Safety-Critical Automation: Aircraft, Autonomous Vehicles, Air Traffic Management and Satellite Ground Segments Perspectives

This SIG focuses on the engineering of automation in interactive critical systems. Automation has already been studied in a number of (sub-) disciplines and application fields: design, human factors, psychology, (software) engineering, aviation, health care, games. One distinguishing feature of the area we are focusing on is that in the field of interactive critical systems properties such as reliability, dependability, fault tolerance are as important as usability, user experience or overall acceptance issues. The SIG targets at two problem areas: first the engineering of the user interaction with (partly-) autonomous systems: how to design, build and assess autonomous behavior, especially in cases where there is a need to represent on the user interface both autonomous and interactive objects. An example of such integration is the representation of an unmanned aerial vehicle (UAV) (where no direct interaction is possible), together with aircrafts (that have to be instructed by an air traffic controller to avoid the UAV). Second the design and engineering of user interaction in general for autonomous objects/systems (for example a cruise control in a car or an autopilot in an aircraft). The goal of the SIG is to raise interest in the CHI community on the general aspects of automation and to identify a community of researchers and practitioners interested in those increasingly prominent issues of interfaces towards (semi)-autonomous systems. The expected audience should be interested in addressing the issues of integration of mainly unconnected research domains to formulate a new joint research agenda.

human-automation interaction↗

DOE OSTI2020

Facility Cybersecurity Framework Best Practices

Federal facilities are increasingly adopting automation and connecting to the Internet creating an energy-internet-of-things environment that converges operational technology (OT) and information technology (IT). Today's buildings increasingly weave together networked sensors and cyber and physical systems that enable data to be collected, aggregated, exchanged, stored and monetized in new ways. Building technological advances have created new energy technology, services, markets and value creation opportunities (e.g. transactive energy, two-way grid communications, machine learning, and increased use of renewable and distributed energy resources). But as larger data sets are being exchanged at faster speeds between an increasing number of OT systems, it becomes more difficult to protect the security of the data lifecycle and the physical equipment it interacts with. These challenges are especially difficult to overcome because the economic and environmental gain (interoperability, big data, social networks and ubiquitous information sharing) are driving these prominent trends in the digital age. Often cybersecurity is an afterthought. The U.S. Department of Energy’s (DOE) Federal Energy Management Program (FEMP) funded the Pacific Northwest National Laboratory (PNNL) to develop various cybersecurity tools, trainings, and reports to aid federal facility managers – and other building owners and operators – in better applying frameworks and lessons learned from the National Institute of Standards and Technology (NIST) Cybersecurity Framework (CSF), risk management framework (RMF), DOE’s cybersecurity capability maturity model (C2M2), and a wide variety of industry best practices and guidance documents (i.e., NIST 800 series, Department of Defense United Facilities Criteria). This set of tools, collectively known as the FEMP Facility-Related Control System Cyber Toolkit (FRCS Cyber Toolkit)2, is focused on cybersecurity concerns from facility-related control systems and other operational technology (OT), such as industrial control systems (ICS). The FRCS Cyber Toolkit can be applied across six of the sixteen critical infrastructure sectors designated by the Department of Homeland Security, including government facilities, healthcare and public health, commercial facilities (e.g., public assembly, offices, lodging), financial services (e.g., banking and insurance), emergency services (e.g., fire and police stations), and information technology. With increasingly converged IT and OT systems, it is crucial to address OT cybersecurity considerations and assess how the seam of these two systems could impact the overall cybersecurity posture of a facility. The objective of this report is to provide an overview of the best possible method to use FRCS Cyber Toolkit (section 2.0) and distilled cybersecurity best practices for the federal facilities to address growing non-linear cyber threats (section 3.0). Recommendations in this document are aggregated from several NIST and other documents (see Appendix A for additional details).

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

Facility Cybersecurity Framework Best Practices Version 2.0

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2021

Facility Cybersecurity Framework Best Practices Version 2.0

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

NASA NTRS2005

A Testbed Demonstration of an Intelligent Archive in a Knowledge Building System

The last decade's influx of raw data and derived geophysical parameters from several Earth observing satellites to NASA data centers has created a data-rich environment for Earth science research and applications. While advances in hardware and information management have made it possible to archive petabytes of data and distribute terabytes of data daily to a broad community of users, further progress is necessary in the transformation of data into information, and information into knowledge that can be used in particular applications in order to realize the full potential of these valuable datasets. In examining what is needed to enable this progress in the data provider environment that exists today and is expected to evolve in the next several years, we arrived at the concept of an Intelligent Archive in context of a Knowledge Building System (IA/KBS). Our prior work and associated papers investigated usage scenarios, required capabilities, system architecture, data volume issues, and supporting technologies. We identified six key capabilities of an IA/KBS: Virtual Product Generation, Significant Event Detection, Automated Data Quality Assessment, Large-Scale Data Mining, Dynamic Feedback Loop, and Data Discovery and Efficient Requesting. Among these capabilities, large-scale data mining is perceived by many in the community to be an area of technical risk. One of the main reasons for this is that standard data mining research and algorithms operate on datasets that are several orders of magnitude smaller than the actual sizes of datasets maintained by realistic earth science data archives. Therefore, we defined a test-bed activity to implement a large-scale data mining algorithm in a pseudo-operational scale environment and to examine any issues involved. The application chosen for applying the data mining algorithm is wildfire prediction over the continental U.S. This paper reports a number of observations based on our experience with this test-bed. While proof-of-concept for data mining scalability and utility has been a major goal for the research reported here, it was not the only one. The other five capabilities of an WKBS named above have been considered as well, and an assessment of the implications of our experience for these other areas will also be presented. The lessons learned through the testbed effort and presented in this paper will benefit technologists, scientists, and system operators as they consider introducing IA/KBS capabilities into production systems.

Ramapriyan, Hampapuram↗