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DOE OSTI2025

Atomate2: modular workflows for materials science

High-throughput density functional theory (DFT) calculations have become a vital element of computational materials science, enabling materials screening, property database generation, and training of “universal” machine learning models. While several software frameworks have emerged to support these computational efforts, new developments such as machine learned force fields have increased demands for more flexible and programmable workflow solutions. This manuscript introduces atomate2, a comprehensive evolution of our original atomate framework, designed to address existing limitations in computational materials research infrastructure. Key features include the support for multiple electronic structure packages and interoperability between them, along with generalizable workflows that can be written in an abstract form irrespective of the DFT package or machine learning force field used within them. Our hope is that atomate2's improved usability and extensibility can reduce technical barriers for high-throughput research workflows and facilitate the rapid adoption of emerging methods in computational material science.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

ArQTiC: A Full-stack Software Package for Simulating Materials on Quantum Computers

ArQTiC is an open-source, full-stack software package built for the simulations of materials on quantum computers. It currently can simulate materials that can be modeled by any Hamiltonian derived from a generic, one-dimensional, time-dependent Heisenberg Hamiltonian. ArQTiC includes modules for generating quantum programs for real- and imaginary-time evolution, quantum circuit optimization, connection to various quantum backends via the cloud, and post-processing of quantum results. By enabling users to seamlessly design, execute, and analyze materials simulations on quantum computers, ArQTiC opens this field to a broader community of scientists from a wider range of scientific domains.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS2007

Evolution of the Space Station Robotic Manipulator

The Space Station Remote Manipulator System (SSRMS), Canadarm2, was launched in 2001 and deployed on the International Space Station (ISS). The Canadarm2 has been instrumental in ISS assembly and maintenance. Canadarm2 shares its heritage with the Space Shuttle Arm (Canadarm). This article explores the evolution from the Shuttle Canadarm to the Space Station Canadarm2 design, which incorporates a 7 degree of freedom design, larger joints, and changeable operating base. This article also addresses phased design, redundancy, life and maintainability requirements. The design of Canadarm2 meets unique ISS requirements, including expanded handling capability and the ability to be maintained on orbit. The size of ISS necessitated a mobile manipulator, resulting in the unique capability of Canadarm2 to relocate by performing a walk off to base points located along the Station, and interchanging the tip and base of the manipulator. This provides the manipulator with reach and access to a large part of the Station, enabling on-orbit assembly of the Station and providing support to Extra-Vehicular Activity (EVA). Canadarm2 is evolving based on on-orbit operational experience and new functionality requirements. SSRMS functionality is being developed in phases to support evolving ISS assembly and operation as modules are added and the Station becomes more complex. Changes to sustaining software, hardware architecture, and operations have significantly enhanced SSRMS capability to support ISS mission requirements. As a result of operational experience, SSRMS changes have been implemented for Degraded Joint Operations, Force Moment Sensor Thermal Protection, Enabling Ground Controlled Operations, and Software Commutation. Planned Canadarm2 design modifications include: Force Moment Accommodation, Smart Safing, Separate Safing, and Hot Backup. In summary, Canadarm2 continues to evolve in support of new ISS requirements and improved operations. It is a tribute to the design that this evolution can be accomplished while conducting critical on-orbit operations with minimal hardware changes.

Razvi, Shakeel↗

NASA NTRS1999

The Evolution of the DARWIN System

DARWIN is a web-based system for presenting the results of wind-tunnel testing and computational model analyses to aerospace designers. DARWIN captures the data, maintains the information, and manages derived knowledge (e.g. visualizations, etc.) of large quantities of aerospace data. In addition, it provides tools and an environment for distributed collaborative engineering. We are currently constructing the third version of the DARWIN software system. DARWN's development history has, in some sense, tracked the development of web applications. The 1995 DARWIN reflected the latest web technologies--CGI scripts, Java applets and a three-layer architecture--available at that time. The 1997 version of DARWIN expanded on this base, making extensive use of a plethora of web technologies, including Java/JavaScript and Dynamic HTML. While more powerful, this multiplicity has proven to be a maintenance and development headache. The year 2000 version of DARWIN will provide a more stable and uniform foundation environment, composed primarily of Java mechanisms. In this paper, we discuss this evolution, comparing the strengths and weaknesses of the various architectural approaches and describing the lessons learned about building complex web applications.

Walton, Joan D.↗

DOE OSTI2024

Nuclear safety Enhanced: A Deep dive into current and future RAVEN applications

As the horizon of nuclear energy expands with the advent of small modular reactors, IV generation reactors, and fusion reactors, there is a growing perspective that the licensing process could benefit from a more comprehensive approach. Moving beyond traditional deterministic and PRA analysis might pave the way for a novel safety analysis paradigm propelled by the increasing computational power at our disposal. This paper explores different methodologies that can improve the outcomes of nuclear safety analysis. These range from uncertainty quantification techniques, aimed at enhancing the precision of safety margins, to deploying dynamic event trees by driving system code simulations, capturing the potential evolutions of severe accidents. These methodologies introduce innovative dimensions to safety analysis, considering the consequences of postulated events and the dynamics of accident sequences. However, they also bring forth challenges, especially in managing the complexity and sheer volume of potential scenarios. The paper touches upon some strategies to counter these challenges, emphasizing the importance of adaptability and continuous evolution in the face of emerging nuclear safety concerns. Additionally, the paper sheds light on the need for advanced tools to apply these methodologies. Among these tools is RAVEN, an open-source software designed for parametric and probabilistic analyses. Its core components, including distribution, sampler, and reduced order model, enable various applications, from risk assessment and mitigation to dynamic learning and plant control logic simulations.

97 - MATHEMATICS AND COMPUTING↗

NASA NTRS1995

An Open Simulation System Model for Scientific Applications

A model for a generic and open environment for running multi-code or multi-application simulations - called the open Simulation System Model (OSSM) - is proposed and defined. This model attempts to meet the requirements of complex systems like the Numerical Propulsion Simulator System (NPSS). OSSM places no restrictions on the types of applications that can be integrated at any state of its evolution. This includes applications of different disciplines, fidelities, etc. An implementation strategy is proposed that starts with a basic prototype, and evolves over time to accommodate an increasing number of applications. Potential (standard) software is also identified which may aid in the design and implementation of the system.

Williams, Anthony D.↗

NASA NTRS2012

Scalable Integrated Multi-Mission Support System (SIMSS) Simulator Release 2.0 for GMSEC

Scalable Integrated Multi-Mission Support System (SIMSS) Simulator Release 2.0 software is designed to perform a variety of test activities related to spacecraft simulations and ground segment checks. This innovation uses the existing SIMSS framework, which interfaces with the GMSEC (Goddard Mission Services Evolution Center) Application Programming Interface (API) Version 3.0 message middleware, and allows SIMSS to accept GMSEC standard messages via the GMSEC message bus service. SIMSS is a distributed, component-based, plug-and-play client-server system that is useful for performing real-time monitoring and communications testing. SIMSS runs on one or more workstations, and is designed to be user-configurable, or to use predefined configurations for routine operations. SIMSS consists of more than 100 modules that can be configured to create, receive, process, and/or transmit data. The SIMSS/GMSEC innovation is intended to provide missions with a low-cost solution for implementing their ground systems, as well as to significantly reduce a mission s integration time and risk.

Kim, John↗

DOE OSTI2016

A experimental research program on chirality at the LHC

Heavy-ion collisions provide a unique opportunity to investigate the fundamental laws of physics of the strong force. The extreme conditions created by the collisions within a finite volume are akin to the properties of the deconfined partonic state which existed very shortly after the Big Bang and just prior to visible matter formation in the Universe. In this state massless quarks and gluons (partons) are ``quasi free" particles, the so-called Quark Gluon Plasma (QGP). By following the expansion and cooling of this state, we will map out the process of nucleonic matter formation, which occurs during the phase transition. The fundamental properties of this early partonic phase of matter are not well understood, but they are essential for confirming QCD (Quantum Chromo-Dynamics) and the Standard Model. The specific topic, chiral symmetry restoration, has been called ``the remaining puzzle of QCD.'' This puzzle can only be studied in the dense partonic medium generated in heavy-ion collisions. The research objectives of this proposal are the development and application of new analysis strategies to study chirality and the properties of the medium above the QGP phase transition using hadronic resonances detected with the ALICE experiment at the Large Hadron Collider (LHC) at the CERN research laboratory in Switzerland. This grant funded a new effort at the University of Texas at Austin (UT Austin) to investigate the Quark Gluon Plasma (QGP) at the highest possible energy of 2.76 TeV per nucleon at the Large Hadron Collider (LHC) at CERN via the ALICE experiment. The findings added to our knowledge of the dynamical evolution and the properties of the hot, dense matter produced in heavy-ion collisions, and provided a deeper understanding of multi-hadron interactions in these extreme nuclear matter systems. Our group contributed as well to the hardware and software for the ALICE USA-funded Calorimeter Detector (EMCal). The LHC research program and its connection to fundamental questions in high energy, nuclear and astrophysics has triggered the imagination of many young students worldwide. The studies also promoted the early involvement of students and young postdocs in a large, multi-national research effort abroad, which provided them with substantial experience and skills prior to choosing their career path. The undergraduate program, in conjunction with the Freshman Research Initiative at UT Austin, allowed the students to complete a research project within the field of Nuclear Physics.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

NASA NTRS2011

Space Shuttle GN and C Development History and Evolution

Completion of the final Space Shuttle flight marks the end of a significant era in Human Spaceflight. Developed in the 1970 s, first launched in 1981, the Space Shuttle embodies many significant engineering achievements. One of these is the development and operation of the first extensive fly-by-wire human space transportation Guidance, Navigation and Control (GN&C) System. Development of the Space Shuttle GN&C represented first time inclusions of modern techniques for electronics, software, algorithms, systems and management in a complex system. Numerous technical design trades and lessons learned continue to drive current vehicle development. For example, the Space Shuttle GN&C system incorporated redundant systems, complex algorithms and flight software rigorously verified through integrated vehicle simulations and avionics integration testing techniques. Over the past thirty years, the Shuttle GN&C continued to go through a series of upgrades to improve safety, performance and to enable the complex flight operations required for assembly of the international space station. Upgrades to the GN&C ranged from the addition of nose wheel steering to modifications that extend capabilities to control of the large flexible configurations while being docked to the Space Station. This paper provides a history of the development and evolution of the Space Shuttle GN&C system. Emphasis is placed on key architecture decisions, design trades and the lessons learned for future complex space transportation system developments. Finally, some of the interesting flight operations experience is provided to inform future developers of flight experiences.

Zimpfer, Douglas↗

NASA NTRS1988

Use of CAD systems in design of Space Station and space robots

The evolution of CAD systems is traced. State-of-the-art CAD systems are reviewed and various advanced CAD facilities and supplementing systems being used at NASA-Goddard are described. CAD hardware, computer software, and protocols are detailed.

Dwivedi, Suren N.↗

NASA NTRS1996

Trans-Global Mission Architectures

Mission operations include the utilization of both space and ground resources to achieve mission objectives. Future architectures will make the spacecraft a node on a distributed system, thus expanding the scope of missions beyond the global scale. The history and evolution of planetary mission operations are outlined, together with the current global involvement in planetary missions. The modular nature and reuse of the supporting ground data systems, and the inclusion of automation and dedicated software in space missions, are discussed. A trans-global mission architecture is presented, and consists of an extension of a layered reusable mission operations architecture to create an open ground/space operations system. Concurrent mission engineering with such trans-global structures is discussed.

Anderson, Barbara V.↗

NASA NTRS2025

Hardware in the Loop Performance of Terrestrial Powered Descent Dual Quaternion Guidance With A Custom First-Order Solver

The Safe & Precise Landing Integrated Capabilities Evolution (SPLICE) program continues to push the development of advanced descent and landing technologies. This paper will focus on the improvements made to the SPLICE Dual Quaternion Guidance (DQG) algorithm, which is a critical software component for generating approach phase and hazard avoidance trajectories. The trajectory performance of SPLICE DQG will be evaluated in preparation for a terrestrial flight test that incorporates a hazard avoidance maneuver. Additionally, the implementation of a customized first order Proportional-Integral Projected Gradient solver will be reviewed, along with preliminary execution results on the SPLICE Descent and Landing Computer (DLC).

SPLICE↗

NASA NTRS2022

Parallel Grand-Canonical Monte Carlo (ParaGrandMC) User’s Manual Version 2.0

This manual describes the commands and command line options for the Parallel Grand Canonical Monte Carlo version 2.0 (ParaGrandMC.2.0) simulation code. This is a highly scalable parallel FORTRAN 2003 code for simulating the thermodynamic evolution of materials at the atomic level, and predicting their thermodynamic state, phase diagram, chemical composition and mechanical properties. The code is specifically designed to simulate multi-component alloy systems, predict solid-state phase transformations such as austenite-martensite transformations, precipitate formation, recrystallization, capillary effects at interfaces, surface absorption, etc., which can aid the design of novel metallic alloys. While the software is mainly tailored for modeling metal alloys, it can also be used for other types of solid-state systems, and to some degree for liquid or gaseous systems, including multiphase systems forming solid-liquid-gas interfaces. In addition to performing Monte Carlo (MC) simulations, the code can also perform Molecular Dynamics (MD) and Langevin Dynamics (LD) simulations, which can be combined and interchanged with MC for faster and more efficient system evolution. A detailed description of the MC part of the code is provided in the NASA ParaGrandMC report: NASA/CR–2016-219202; http://www.sti.nasa.gov.

High performance computing↗

DOE OSTI2015

Computational modeling of drug-resistant bacteria. Final report

Initial proposal summary: The evolution of antibiotic-resistant mutants among bacteria (superbugs) is a persistent and growing threat to public health. In many ways, we are engaged in a war with these microorganisms, where the corresponding arms race involves chemical weapons and biological targets. Just as advances in microelectronics, imaging technology and feature recognition software have turned conventional munitions into smart bombs, the long-term objectives of this proposal are to develop highly effective antibiotics using next-generation biomolecular modeling capabilities in tandem with novel subatomic feature detection software. Using model compounds and targets, our design methodology will be validated with correspondingly ultra-high resolution structure-determination methods at premier DOE facilities (single-crystal X-ray diffraction at Argonne National Laboratory, and neutron diffraction at Oak Ridge National Laboratory). The objectives and accomplishments are summarized.

60 APPLIED LIFE SCIENCES↗

NASA NTRS1991

Space Station Freedom electric power system evolution analysis status

The ability is examined of the SSF baselined EPS to transition to operate at a greater system capacity beyond the SSF Permanent Manned Capability PMC) milestone. Specifically, a status of a current analysis is discussed concerning additions, modifications, changeout, or combination thereof of baseline EPS hardware and/or software needed to accomplish the power generation, distribution, operation, and use needed to meet evolving SSF mission objectives. This discussion results in several EPS architectural options that facilitate the addition or substitution of new technologies.

Zernic, Michael J.↗

NASA NTRS2011

Space Shuttle Abort Evolution

This paper documents some of the evolutionary steps in developing a rigorous Space Shuttle launch abort capability. The paper addresses the abort strategy during the design and development and how it evolved during Shuttle flight operations. The Space Shuttle Program made numerous adjustments in both the flight hardware and software as the knowledge of the actual flight environment grew. When failures occurred, corrections and improvements were made to avoid a reoccurrence and to provide added capability for crew survival. Finally some lessons learned are summarized for future human launch vehicle designers to consider.

Henderson, Edward M.↗

NASA NTRS2011

NASA Tech Briefs, January 2011

The topics include: 1) Distributed Aerodynamic Sensing and Processing Toolbox; 2) Collaborative Supervised Learning for Sensor Networks; 3) Hazard Detection Software for Lunar Landing; 4) Onboard Nonlinear Engine Sensor and Component Fault Diagnosis and Isolation Scheme; 5) Network-Capable Application Process and Wireless Intelligent Sensors for ISHM; 6) Interface Supports Multiple Broadcast Transceivers for Flight Applications; 7) FPGA Sequencer for Radar Altimeter Applications; 8) Miniature Sapphire Acoustic Resonator - MSAR; 9) Process-Hardened, Multi-Analyte Sensor for Characterizing Rocket Plume Constituents; 10) SAD5 Stereo Correlation Line-Striping in an FPGA; 11) Hybrid Composite Cryogenic Tank Structure; 12) Nanoscale Deformable Optics; 13) Reliability-Based Design Optimization of a Composite Airframe Component; 14) Zinc Oxide Nanowire Interphase for Enhanced Lightweight Polymer Fiber Composites; 15) Plasma Igniter for Reliable Ignition of Combustion in Rocket Engines; 16) Wire Test Grip Fixture; 17) A Sub-Hertz, Low-Frequency Vibration Isolation Platform; 18) Carbon Nanofibers Synthesized on Selective Substrates for Nonvolatile Memory and 3D Electronics; 19) Nanoparticle/Polymer Nanocomposite Bond Coat or Coating; 20) High-Resolution Wind Measurements for Offshore Wind Energy Development; 21) Spring Tire; 22) Marsviewer 2008; 23) Mission Services Evolution Center Message Bus; 24) Major Constituents Analysis for the Vehicle Cabin Atmosphere Monitor; 25) Astronaut Health Participant Summary Application; 26) Adaption of the AMDIS Method to Flight Status on the VCAM Instrument; 27) Natural Language Interface for Safety Certification of Safety-Critical Software; 28) Cryogenic Caging for Science Instrumentation; 29) Wide-Range Neutron Detector for Space Nuclear Applications; 30) In Situ Guided Wave Structural Health Monitoring System; 31) Multiplexed Energy Coupler for Rotating Equipment; 32) Attitude Estimation in Fractionated Spacecraft Cluster Systems; 33) Full Piezoelectric Multilayer-Stacked Hybrid Actuation/Transduction Systems; 34) Active Flow Effectors for Noise and Separation Control; 35) Method and System for Temporal Filtering in Video Compression Systems; 36) Apparatus for Measuring Total Emissivity of Small, Low-Emissivity Samples; 37) Multiple-Zone Diffractive Optic Element for Laser Ranging Applications; 38) Simplified Architecture for Precise Aiming of a Deep-Space Communication Laser Transceiver; 39) Two-Photon-Absorption Scheme for Optical Beam Tracking; 40) High-Sensitivity, Broad-Range Vacuum Gauge Using Nanotubes for Micromachined Cavities; 41) Wide-Field Optic for Autonomous Acquisition of Laser Link; 42) Extracting Zero-Gravity Surface Figure of a Mirror; 43) Modeling Electromagnetic Scattering From Complex Inhomogeneous Objects; 44) Visual Object Recognition and Tracking of Tools; 45) Method for Implementing Optical Phase Adjustment; 46) Visual SLAM Using Variance Grid Maps; 47) Rapid Calculation of Spacecraft Trajectories Using Efficient Taylor Series Integration; 48) Efficient Kriging Algorithms; 49) Predicting Spacecraft Trajectories by the WeavEncke Method; 50) An Augmentation of G-Guidance Algorithms; 51) Comparison of Aircraft Icing Growth Assessment Software; 52) Silicon-Germanium Voltage-Controlled Oscillator at 105 GHz; 53) Estimation of Coriolis Force and Torque Acting on Ares-1; 54) Null Lens Assembly for X-Ray Mirror Segments; and 55) High-Precision Pulse Generator.

Source record↗

NASA NTRS1993

Evolution of a high-performance storage system based on magnetic tape instrumentation recorders

In order to provide transparent access to data in network computing environments, high performance storage systems are getting smarter as well as faster. Magnetic tape instrumentation recorders contain an increasing amount of intelligence in the form of software and firmware that manages the processes of capturing input signals and data, putting them on media and then reproducing or playing them back. Such intelligence makes them better recorders, ideally suited for applications requiring the high-speed capture and playback of large streams of signals or data. In order to make recorders better storage systems, intelligence is also being added to provide appropriate computer and network interfaces along with services that enable them to interoperate with host computers or network client and server entities. Thus, recorders are evolving into high-performance storage systems that become an integral part of a shared information system. Data tape has embarked on a program with the Caltech sponsored Concurrent Supercomputer Consortium to develop a smart mass storage system. Working within the framework of the emerging IEEE Mass Storage System Reference Model, a high-performance storage system that works with the STX File Server to provide storage services for the Intel Touchstone Delta Supercomputer is being built. Our objective is to provide the required high storage capacity and transfer rate to support grand challenge applications, such as global climate modeling.

Peters, Bruce↗