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DOE OSTI2023

Automated descriptor selection, volcano curve generation, and active site determination using the DescMAP software

The material space for catalyst discovery is expansive. Volcano curves are traditionally employed to provide physical insights into optimal catalyst characteristics for new material selection. Their generation lies on a single descriptor picked using expert knowledge. Here we present DescMAP, a Python-based software, to automate the selection of descriptors, the generation of volcano maps, and the identification of active sites for structure-sensitive reactions. Here, we consider traditional energy-based and geometric descriptors for structure-sensitive reactions. DescMAP is integrated with the Virtual Kinetic Laboratory (VLab) to provide multiple functionalities. It inputs spreadsheets or template files for flexibility and outputs interactive graphs for post-processing. We demonstrate its features using the non-oxidative dehydrogenation of ethane to ethylene over (111) closed-packed surfaces and the methane total oxidation over various Pt facets. It can be easily applied to other complex chemistries and achieves quick screening of potential catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2004

[PVFS 2000: An operational parallel file system for Beowulf]

The approach has been to develop Parallel Virtual File System version 2 (PVFS2) , retaining the basic philosophy of the original file system but completely rewriting the code. It shows the architecture of the server and client components. BMI - BMI is the network abstraction layer. It is designed with a common driver and modules for each protocol supported. The interface is non-blocking, and provides mechanisms for optimizations including pinning user buffers. Currently TCP/IP and GM(Myrinet) modules have been implemented. Trove -Trove is the storage abstraction layer. It provides for storing both data spaces and name/value pairs. Trove can also be implemented using different underlying storage mechanisms including native files, raw disk partitions, SQL and other databases. The current implementation uses native files for data spaces and Berkeley db for name/value pairs.

Ligon, Walt↗

DOE OSTI2021

Offline Arterial Signal Timing Optimization for Closely Spaced Intersections

The stop-and-go driving behavior at a busy arterial causes a significant amount of fuel waste and emissions that could be reduced. For closely spaced intersections, the traditional bottom-up signal timing approach could fail under high volumes when the queues reach the upstream intersections. A well-coordinated arterial should manage the queue length to prevent the control from failing. Traditionally, coordination among signalized intersections for an arterial means finding the good offsets for each intersection. The control of the intersections along an arterial can also be coordinated by optimizing splits. Splits impact the capacity of an intersection. Similar to the highway, the capacity drop could cause growing queues. This work is based on the Virtual Phase-Link (VPL) model, a street traffic model designed for online traffic model predictive control, to obtain a top-down offline arterial signal timing. The VPL-based model can guarantee capacity consistency in intersections along an arterial. We, therefore, adopted the VPL-based model and developed an offline signal timing optimization approach. The proposed timing derived from the VPL-based offline signal timing optimization showed very good results in simulation. We also collected field experiment data, which demonstrated overall energy reductions and speed improvements on some sections of the study arterial.

47 OTHER INSTRUMENTATION↗

NASA NTRS2013

Status of the Correlation Process of the V-HAB Simulation with Ground Tests and ISS Telemetry Data

The Virtual Habitat (V-HAB) is a dynamic Life Support System (LSS) simulation, created for investigation of future human spaceflight missions. It provides the capability to optimize LSS during early design phases. The focal point of the paper is the correlation and validation of V-HAB against ground test and flight data. In order to utilize V-HAB to design an Environmental Control and Life Support System (ECLSS) it is important to know the accuracy of simulations, strengths and weaknesses. Therefore, simulations of real systems are essential. The modeling of the International Space Station (ISS) ECLSS in terms of single technologies as well as an integrated system and correlation against ground and flight test data is described. The results of the simulations make it possible to prove the approach taken by V-HAB.

Ploetner, P.↗

NASA NTRSDate not supplied

Emulated Spacecraft Communication Testbed for Evaluating Cognitive Networking Technology

The ability to emulate the full space protocol stack is an essential aspect required to evaluate and mature cognitive communication capabilities. The interaction between the physical layer and network layers is key to developing network optimizations for a dynamic and complex environment. We present a laboratory testbed for the evaluation of cognitive radio and networking techniques applied to space communications. The testbed is a high fidelity, flight-like hardware testbed consisting of software-defined radios, channel emulators, modems, and orbital analysis and scheduling software. The testbed uses RF links with signal quality, propagation delay, and Doppler effects driven by orbital mechanics simulations of emulated spacecraft. Our framework enables control of link bidirectionality, data rates, and interference sources. In addition to hardware radio nodes, the testbed can incorporate virtualized emulated nodes for larger and more challenging network scenarios. Our approach to a cognitive communication system uses delay tolerant networking (DTN) to mitigate the challenges of the space environment. While many DTN networks use only preplanned schedules, our system uses User-Initiated Service (UIS) to dynamically schedule service providers. Software-defined radio allows the system to adapt to a variety of service providers. Integration of DTN, UIS, and software-defined radio technologies provides a framework for the implementation of a cognitive communication system. This paper describes the testbed capabilities, network emulation approach, component integration, and initial end-to-end testing results.

cognitive radio↗

NASA NTRS2004

Hybrid Power Management Program Evaluated Fuel Cell/Ultracapacitor Combinations and Developed Other New Applications

In fiscal year 2003, the continuation of the Hybrid Power Management (HPM) Program through NASA Glenn Research Center's Commercial Technology Office resulted in several new successful applications of this pioneering technology. HPM is the innovative integration of diverse, state-of-the-art power devices in an optimal configuration for space and terrestrial applications. The appropriate application and control of the various power devices significantly improves overall system performance and efficiency. The advanced power devices include ultracapacitors, fuel cells, and photovoltaics. HPM has extremely wide potential, with applications from nanowatts to megawatts--including power generation, transportation systems, biotechnology systems, and space power systems. HPM has the potential to significantly alleviate global energy concerns, improve the environment, and stimulate the economy. Fuel cells provide excellent efficiency and energy density, but do not have good power density. In contrast, ultracapacitors have excellent power density and virtually unlimited cycle life. To improve the power density of the fuel cell, the combination of fuel cells and ultracapacitors was evaluated.

Eichenberg, Dennis J.↗

NASA NTRS2000

IsoWAN: A NASA Science and Engineering Information and Services Framework

We believe that the next evolutionary step in supporting wide-area application and services delivery to customers is a network framework that provides for collocation of applications and services at distinct sites in the network, an interconnection between these sites that is performance optimized for these applications, and value-added services for applications. We use the term IsoWAN to describe an advanced, isolated network interconnect services framework that will enable applications to be more secure, and able to access and be in use in both local and remote environments. The main functions of an IsoWAN are virtual localization of application services, an application service interface, coordinated delivery of applications and associated data to the customer, and supporting collaborative application development for customers. An initial pilot network between three NASA Centers: Ames Research Center, the Jet Propulsion Laboratory, and Marshall Space Flight Center, has been built and its properties will be discussed.

Korsmeyer, David J.↗

NASA NTRS2002

Robe Development for Electrical Conductivity Analysis in an Electron Gun Produced Helium Plasma

The use of magnetohydrodynamic (MHD) power conversion systems, potentially coupled with a fission power source, is currently being investigated as a driver for an advanced propulsion system, such as a plasma thruster. The efficiency of a MHD generator is strongly dependent on the electrical conductivity of the fluid that passes through the generator; power density increases as fluid conductivity increases. Although traditional MHD flows depend on thermal ionization to enhance the electrical conductivity, ionization due to nuclear interactions may achieve a comparable or improved conductivity enhancement while avoiding many of the limitations inherent to thermal ionization. Calculations suggest that nuclear-enhanced electrical conductivity increases as the neutron flux increases; conductivity of pure He-3 greater than 10 mho/m may be achievable if exposed to a flux greater than 10(exp 12) neutrons/cm2/s.) However, this remains to be demonstrated experimentally. An experimental facility has been constructed at the Propulsion Research Center at the NASA Marshall Space Flight Center, using helium as the test fluid. High energy electrons will be used to simulate the effects of neutron-induced ionization of helium gas to produce a plasma. These experiments will be focused on diagnosis of the plasma in a virtually static system; results will be applied to future tests with a MHD system. Initial experiments will utilize a 50 keV electron gun that can operate at up to a current of 200 micro A. Spreading the electron beam over a four inch diameter window results in an electron flux of 1.5x 10(exp 13) e/sq cm/s. The equivalent neutron flux that would produce the same ionization fraction in helium is 1x10(exp 12) n/sq cm/s. Experiments will simulate the neutron generated plasma modeled by Bitteker, which takes into account the products of thermal neutron absorption in He-3, and includes various ion species in estimating the conductivity of the resulting plasma. Several different probes will be designed and implemented to verify the plasma kinetics model. System parameters and estimated operating ranges are summarized. The predicted ionization fraction, electron density, and conductivity levels are provided in for an equivalent neutron flux of 1x10(exp 12) n/cm2/s. Understanding the complex plasma kinetics throughout a MHD channel is necessary to design an optimal power conversion system for space propulsion applications. The proposed experiments seek to fully characterize the helium plasma and to determine the reliability of each measurement technique, such that they may be applied to more advanced MHD studies. The expected value of each plasma parameter determined from theoretical models will be verified experimentally by several independent techniques to determine the most reliable method of obtaining each parameter. The results of these experiments will be presented in the final paper.

Bragg-Sitton, Shannon M.↗

DOE OSTI2026

Optimizing Heat Recovery with Storage: Control Validation and Sensitivity Analysis of the Time-Independent Energy Recovery Plant Using Modelica

Heat recovery in large building central plants saves energy but traditionally requires simultaneous heating and cooling. The Time-Independent Energy Recovery (TIER) plant shifts this paradigm by integrating thermal energy storage (TES) to enable heat recovery regardless of concurrent demand, offering a highly efficient, space-saving solution to achieve California’s energy goals. However, its integration of heat recovery chillers, cooling-only chillers, cooling towers, and trim air-source heat pumps (ASHPs) creates growing control and sizing complexity. To overcome this, this study employs high-fidelity Modelica dynamic simulation to validate TIER control sequences and optimize equipment sizing. We translated the written Sequences of Operation into executable Control Description Language (CDL) to test logic against sub-hourly loads. This verification workflow successfully identified and resolved critical vulnerabilities, such as thermal storage freezing and equipment short-cycling, in a virtual environment prior to physical deployment. Then, the study analyzes TIER plant performance across three simulated building types in three locations, and a real building load profile, ensuring variety in heating and cooling loads, and simultaneity factors and explores sizing rules for the TES and ASHP capacity. The analysis shows that the TIER plant operates equipment efficiently leading to a plant SCOP of around 7.5 across all scenarios, higher than a traditional ASHP plant, and a viable pathway to de-risk complex system design and control through simulation to identify optimal designs that maximize energy efficiency, minimize operational costs, and ensure robust operation in varied environmental conditions, thereby facilitating the broader adoption of such a solution for large buildings.

Zanetti, Ettore↗

NASA NTRSDate not supplied

Performance of an Array of 6 X 6 X 20 mm3 Virtual Frisch-Grid CdZnTe Detectors With A Waveform Sampling Readout System

Arrays of CdZnTe (CZT) bars with high spatial and energy resolution are an enabling technology for future space missions, such as the image plane detector of the Galactic Explorer with a Coded Aperture Mask Compton Telescope (GECCO). GECCO will explore the medium-energy (100 keV – 10 MeV) gamma-ray sky, which is among the least covered windows to the Universe with a massive potential for discovery. We have integrated an array of 6x6x20 mm3 virtual Frisch-grid (VFG) CZT detectors, measuring signals from the cathodes, anodes, and pads on each of the four sides of each bar. The VFG CZT detector is read out with an IDEAS GDS-100 waveform sampling readout system to optimize the signal processing and event reconstruction. We evaluated the energy and position resolution of the integrated VFG CZT array with a 137Cs source and successfully demonstrated better than 1% energy resolution and finer than 1 mm position resolution at 662 keV. Furthermore, we carried out a beam test at the High Intensity Gamma-ray Source (HIGS) at Duke University to investigate the performance of the system for higher energy gamma-rays. Together with the basic performance obtained from the 137Cs source, we present here those results from the beam test with various gamma-ray energies up to 8 MeV.

Makoto Sasaki↗

NASA NTRS2003

Design and Preparation of a Particle Dynamics Space Flight Experiment, SHIVA

ABSTRACT This paper describes the flight experiment, supporting ground science, and the design rationale for project SHIVA (Spaceflight Holography Investigation in a Virtual Apparatus). SHIVA is a fundamental study of particle dynamics in fluids in microgravity. Gravity often dominates the equations of motion of a particle in a fluid, so microgravity provides an ideal environment to study the other forces, such as the pressure and viscous drag and especially the Basset history force. We have developed diagnostic recording methods using holography to save all of the particle field optical characteristics, essentially allowing the experiment to be transferred from space back to earth in what we call the "virtual apparatus" for on-earth microgravity experimentation. We can quantify precisely the three-dimensional motion of sets of particles, allowing us to test and apply new analytical solutions developed by members of the team as reported in the 2001 Conference (Banff, Canada). In addition to employing microgravity to augment the fundamental study of these forces, the resulting data will allow us to quantify and understand the ISS environment with great accuracy. This paper shows how we used both experiment and theory to identify and resolve critical issues and produce an optimal the study. We examined the response of particles of specific gravity from 0.1 to 20, with radii from 0.2 to 2mm. to fluid oscillation at frequencies up to 80 Hz with amplitudes up to 200 microns. To observe some of the interesting effects predicted by the new solutions requires the precise location of the position of a particle in three dimensions. To this end we have developed digital holography algorithms that enable particle position location to a small fraction of a pixel in a CCD array. The spaceflight system will record holograms both on film and electronically. The electronic holograms can be downlinked providing real time data, essentially acting like a remote window into the ISS experimental chamber. Ground experiments have provided input to a flight system design that can meet the requirements for a successful experiment on ISS. Moreover the ground experiments have provided a definitive, quantitative observation of the Basset History force over a wide range of conditions. Results of the ground experiments, the flight experiment design, preliminary flight hardware design, and data analysis procedures are reported.

Trolinger, James↗

NASA NTRS1995

Human Factors in Virtual Reality Development

This half-day tutorial will provide an overview of basic perceptual functioning as it relates to the design of virtual environment systems. The tutorial consists of three parts. First, basic issues in visual perception will be presented, including discussions of the visual sensations of brightness and color, and the visual perception of depth relationships in three-dimensional space (with a special emphasis on motion -specified depth). The second section will discuss the importance of conducting human-factors user studies and evaluations. Examples and suggestions on how best to get help with user studies will be provided. Finally, we will discuss how, by drawing on their complementary competencies, perceptual psychologists and computer engineers can work as a team to develop optimal VR systems, technologies, and techniques.

Kaiser, Mary K.↗

NASA NTRS2003

Spaceflight Holography Investigation in a Virtual Apparatus

The movement of a particle in a fluid is one of the most fundamental processes in physics and plays an important role in materials science. For example, the physics of crystal growth from a nucleation site in solution can be dominated by movement of the solution over the crystal surface. Gravity usually dominates the equations of motion, but in microgravity other terms can dominate, making the equation much more complex. Until recently, the equations were solved only by numerical methods and/or by neglecting terms. During this study, we discovered an exact solution to the equations, which shows that the usually neglected terms become extremely important in microgravity. We also developed diagnostic recording methods using holography to save all of the particle field data, allowing the experiment to essentially be transferred from space back to earth in what we call the virtual apparatus . We will record holograms of particle distributions in motion in microgravity and bring them back to earth for analysis, allowing the study of the full three-dimensional motion of sets of particles, allowing us to test the new analytical solutions. The experiment will also provide accurate measurements of the quasi-steady acceleration of the space platform and other interesting microgravity and g-jitter effects. This program will produce the flight definition for an experiment in the microgravity environment of space to validate the theoretical model. We will design an experiment with the help of the theoretical model that is optimized for testing the model, measuring g, g-jitter, and other microgravity phenomena.

Source record↗

NASA NTRS1998

Virtual acoustics, aeronautics, and communications

An optimal approach to auditory display design for commercial aircraft would utilize both spatialized (3-D) audio techniques and active noise cancellation for safer operations. Results from several aircraft simulator studies conducted at NASA Ames Research Center are reviewed, including Traffic alert and Collision Avoidance System (TCAS) warnings, spoken orientation "beacons" for gate identification and collision avoidance on the ground, and hardware for improved speech intelligibility. The implications of hearing loss among pilots is also considered.

NASA Center ARC↗

DOE OSTI2026

SmileyLlama: modifying large language models for directed chemical space exploration

Here we show that large language models (LLMs) can be transformed via supervised fine-tuning of engineered prompts into SmileyLlama for exploring the chemical space of drug molecules. We benchmark SmileyLlama against pretrained LLMs and chemical language models trained from scratch for generating valid and novel drug-like molecules, and use direct preference optimization to both improve SmileyLlama’s adherence to a prompt and as part of the iMiner reinforcement learning framework to predict molecules with optimized three-dimensional conformations and high binding affinity to drug targets. By training an LLM to speak directly as a chemical language model, while retaining most of its natural language capabilities, we show that SmileyLlama can reliably generate molecules with user-specified properties rather than acting only as a chatbot with knowledge of chemistry or as a virtual assistant. While SmileyLlama is geared toward drug discovery, the supervised fine-tuning/direct preference optimization/LLM framework can be extended to other chemical, biological and materials applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1999

Performance Optimization of the Gasdynamic Mirror Propulsion System

Nuclear fusion appears to be a most promising concept for producing extremely high specific impulse rocket engines. Engines such as these would effectively open up the solar system to human exploration and would virtually eliminate launch window restrictions. A preliminary vehicle sizing and mission study was performed based on the conceptual design of a Gasdynamic Mirror (GDM) fusion propulsion system. This study indicated that the potential specific impulse for this engine is approximately 142,000 sec. with about 22,100 N of thrust using a deuterium-tritium fuel cycle. The engine weight inclusive of the power conversion system was optimized around an allowable engine mass of 1500 Mg assuming advanced superconducting magnets and a Field Reversed Configuration (FRC) end plug at the mirrors. The vehicle habitat, lander, and structural weights are based on a NASA Mars mission study which assumes the use of nuclear thermal propulsion' Several manned missions to various planets were analyzed to determine fuel requirements and launch windows. For all fusion propulsion cases studied, the fuel weight remained a minor component of the total system weight regardless of when the missions commenced. In other words, the use of fusion propulsion virtually eliminates all mission window constraints and effectively allows unlimited manned exploration of the entire solar system. It also mitigates the need to have a large space infrastructure which would be required to support the transfer of massive amounts of fuel and supplies to lower a performing spacecraft.

Emrich, William J., Jr.↗

DOE OSTI2021

Enabling Scalable and Extensible Memory-mapped Datastores in Userspace

Exascale workloads are expected to incorporate data-intensive processing in close coordination with traditional physics simulations. These emerging scientific, data-analytics and machine learning applications need to access a wide variety of datastores in flat files and structured databases. Programmer productivity is greatly enhanced by mapping datastores into the application process's virtual memory space to provide a unified “in-memory” interface. Currently, memory mapping is provided by system software primarily designed for generality and reliability. However, scalability at high concurrency is a formidable challenge on exascale systems. Also, there is a need for extensibility to support new datastores potentially requiring HPC data transfer services. In this article, we present UMap , a scalable and extensible userspace service for memory-mapping datastores. Furthermore, through decoupled queue management, concurrency aware adaptation, and dynamic load balancing, UMap enables application performance to scale even at high concurrency. We evaluate UMap in data-intensive applications, including sorting, graph traversal, database operations, and metagenomic analytics. Our results show that UMap as a userspace service outperforms an optimized kernel-based service across a wide range of intra-node concurrency by 1.22-1.9 × . We performed two case studies to demonstrate UMap 's extensibility. First, a new datastore residing in remote memory is incorporated into UMap as an application-specific plugin. Second, we present a persistent memory allocator Metall built atop UMap for unified storage/memory.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS2018

The Fusion Driven Rocket: Nuclear Propulsion through Direct Conversion of Fusion Energy

The future of manned space exploration and development of space depends critically on the creation of a dramatically more efficient propulsion architecture for in-space transportation. A very persuasive reason for investigating the applicability of nuclear power in rockets is the vast energy density gain of nuclear fuel when compared to chemical combustion energy. The Fusion Driven rocket (FDR) represents a revolutionary approach to fusion propulsion where the power source releases its energy directly into the propellant, not requiring conversion to electricity. It employs a solid lithium propellant that requires no significant tankage mass. The propellant is rapidly heated and accelerated to high exhaust velocity (> 30 km/s), while having no substantial physical interaction with the spacecraft thereby avoiding damage to the rocket and limiting both the thermal heat load and radiator mass. The key to achieving this stems from research at MSNW and the UW on the magnetically driven implosion of metal foils onto a magnetized plasma target to obtain fusion conditions. A logical extension of this work leads to a method that utilizes these metal shells (or liners) to not only achieve fusion conditions, but to serve as the propellant as well. Several low-mass, magnetically driven metal liners are inductively driven to converge radially and axially and form a thick blanket surrounding the target plasmoid and compress the plasmoid to fusion conditions. Virtually all of the radiant, neutron and particle energy from the plasma is absorbed by the encapsulating, thick metal blanket thereby isolating the spacecraft from the fusion. This energy, in addition to the intense Ohmic heating at peak magnetic field compression, is adequate to vaporize and ionize the metal blanket. The expansion of this hot, ionized metal propellant through a magnetically insulated nozzle produces high thrust at the optimal Isp. The energy from the fusion process, along with the waste heat, is thus utilized at very high efficiency. The basic scheme for FDR is illustrated and described in the report (see Fig. 2) The two most critical issues in meeting challenges introduced employing magneto-inertial fusion as the power source is driver efficiency and “stand-off” – the ability to isolate and protect fusion and thruster from the resultant fusion energy. By employing metal shells for compression, it is possible to produce the desired convergent motion inductively by inserting the metal sheets along the inner surface of cylindrical or conically tapered coils. Both stand-off and energy efficiency issues are solved by this arrangement. 3 This two year effort focused on achieving three key criteria for the Fusion Driven Rocket to move forward for technological development: (1) the physics of the FDR must be fully understood and validated, (2) the design and technology development for the FDR required for its implementation in space must be fully characterized, and (3) an in-depth analysis of the rocket design and spacecraft integration as well as mission architectures enabled by the FDR need to be performed. A subscale, laboratory liner compression test facility was assembled at the University of Washington Plasma Dynamics Laboratory with sufficient liner kinetic energy (~ 0.5 MJ) to reach conditions required for fusion breakeven conditions. Detailed experimental studies of the dynamic behavior of the driven liners as well as liner convergence and magnetic compression were performed. The development of both the 1D liner dynamics code and the full 3D ANSYS® liner calculations was achieved. The characterization of both the FDR and spacecraft as well as a design architecture analysis was conducted that included an examination of a wide range of mission architectures and destinations for which this fusion propulsion system would be enabling or critical. In particular a rapid, single launch manned Mars mission was developed.

Energy↗