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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 757 records · Page 42
All sourcesNASA NTRSDOE OSTI
NASA NTRS2015

Computational Fluid Dynamics Based Extraction of Heat Transfer Coefficient in Cryogenic Propellant Tanks

Current reduced-order thermal model for cryogenic propellant tanks is based on correlations built for flat plates collected in the 1950's. The use of these correlations suffers from: inaccurate geometry representation; inaccurate gravity orientation; ambiguous length scale; and lack of detailed validation. The work presented under this task uses the first-principles based Computational Fluid Dynamics (CFD) technique to compute heat transfer from tank wall to the cryogenic fluids, and extracts and correlates the equivalent heat transfer coefficient to support reduced-order thermal model. The CFD tool was first validated against available experimental data and commonly used correlations for natural convection along a vertically heated wall. Good agreements between the present prediction and experimental data have been found for flows in laminar as well turbulent regimes. The convective heat transfer between tank wall and cryogenic propellant, and that between tank wall and ullage gas were then simulated. The results showed that commonly used heat transfer correlations for either vertical or horizontal plate over predict heat transfer rate for the cryogenic tank, in some cases by as much as one order of magnitude. A characteristic length scale has been defined that can correlate all heat transfer coefficients for different fill levels into a single curve. This curve can be used for the reduced-order heat transfer model analysis.

Yang, H. Q.↗
DOE OSTI2023

Digital Twin Development of FASTR

This work package is focused on creating a digital twin (DT) of the Facility to Alleviate Salt Technology Risks (FASTR) experiment. FASTR is a high-profile facility tasked with maturing molten salt applications such as liquid salt energy storage, concentrated solar power facilities, and molten salt cooling systems supporting other advanced reactor technologies, all of which may be incorporated as components within the Integrated Energy Systems (IES) program. As part of creating a digital twin (DT), verification and validation (V&V) has been performed for the physics-based model, and gaps have been identified. Additionally, a preliminary integration of the FASTR model has been completed with the existing physics-based model of the Thermal Energy Distribution System (TEDS)/Microreactor AGile Non-nuclear Experimental Testbed (MAGNET) facility at Idaho National Laboratory (INL). A Functional Mock-up Unit (FMU) of the physics-based system model and a reduced-order model (ROM) were both used to test for a preliminary hardware in the loop operation when the physical loop was offline. Future tasks could include improving the physics-based model to better match the available experimental data, improving the hardware in the loop integration, and improving the integration with the TEDS model.

14 SOLAR ENERGY↗
DOE OSTI2018

Enabling Staged Pressurized Oxy Combustion (SPOC): Improving Flexibility and Performance at Reduced Cost

Staged Pressurized Oxy-Combustion (SPOC) is a coal combustion power technology being developed by Washington University in St. Louis (WUSTL) that offers the potential to deliver low-carbon power at a reduced cost. Traditional oxy-combustion plants remove most of the nitrogen in air prior to combustion, thereby burning fuel in oxygen instead of air, producing a flue gas containing primarily CO 2 and water that allows relatively simple CO 2 capture at amounts > 90%. This technology relies on flue gas recycle (FGR) to reduce the peak temperature and radiation that would otherwise occur in a fuel/oxygen only flame. SPOC reduces the peak temperatures of combustion by utilizing two or more pressurized boiler modules connected in series to produce fuel staging; hence, only a portion of the fuel is combusted in any given furnace module. This means that the thermal energy released at each stage can be captured and removed from the gases prior to subsequent stages, when more fuel is introduced. This allows the SPOC process to operate with minimal FGR, avoiding the associated efficiency losses and additional costs. The SPOC process operates at an elevated gas-side pressure, reducing boiler size, enhancing heat transfer to achieve a compact boiler configuration as compared to an atmospheric-pressure boiler design, and allowing the recovery of the latent heat of the water from the flue gas at a temperature useful to the steam cycle. The resultant net efficiency of the system is up to 6 percentage points greater than traditional atmospheric-pressure oxy-combustion, representing a step-change improvement over first-generation oxy-combustion technologies. WUSTL has teamed up with the Electric Power Research Institute, Inc., American Air Liquide, Inc., Doosan Babcock Limited, and the U.S. Department of Energy to develop a practicable and workable boiler design concept associated with the application of SPOC. In particular, due to the staged nature of the heat release, the team has identified the potential for enhanced process flexibility for controlling power generation over a wider load range than is normally available to conventional coal-fired power plants. Improved flexibility is a critical need as coal power plants are being tasked with providing grid stability to balance the growth of intermittent renewables. Not only is flexible operation important, achieving efficient power generation at reduced loads will be key as the plants are likely to operate in this regime for significant periods of time as more renewables become available. At reduced loads, coal-fired steam generators typically face challenges in maintaining temperature control of the reheat steam and to a lesser extent the main steam due to the heat transfer characteristics of these circuits when flue gas quantities are lower. This results in inefficient operation, both in terms of the boiler efficiency and steam turbine heat rate. Since the SPOC process can be configured to deliver targeted heat input to each boiler circuit by adjusting the relative fuel firing rate of each stage, better temperature control can be achieved during dynamic conditions. Oxygen supply flexibility is also a key consideration for the overall flexibility of the SPOC process given the operating constraints of conventional air separation units. The boiler design concept assessment is being carried out to identify the maximum permissible compactness of the SPOC boiler heating surfaces. The assessment will determine the minimum overall height that will deliver appropriate tube operating metal temperatures at full load and achieve rated reheat steam temperatures at low operating loads, balanced against the needs of efficient coal combustion, and the resultant slagging and ash environments. The design parameters are being validated by combustion testing in the 100-kWth pressurized combustion test rig at WUSTL. Testing results and model validation that form the basis of a full-scale boiler design that will encompass both efficiency and flexibility improvements over conventional oxy-combustion processes will be presented.

20 FOSSIL-FUELED POWER PLANTS↗
NASA NTRS2017

The Influence of Robotic Assistance on Reducing Neuromuscular Effort and Fatigue during Extravehicular Activity Glove Use

The three-layered, pressurized space suit glove worn by Extravehicular Activity (EVA) crew members during missions commonly causes hand and forearm fatigue. The Spacesuit RoboGlove (SSRG), a Phase VI EVA space suit glove modified with robotic grasp-assist capabilities, has been developed to augment grip strength in order to improve endurance and reduce the risk of injury in astronauts. The overall goals of this study were to i) quantify the neuromuscular modulations that occur in response to wearing a conventional Phase VI space suit glove (SSG) during a fatiguing task, and ii) determine the efficacy of Spacesuit RoboGlove (SSRG) in reversing the adverse neuromuscular modulations and restoring altered muscular activity to barehanded levels. Six subjects performed a fatigue sequence consisting of repetitive dynamic-gripping interspersed with isometric grip-holds under three conditions: barehanded, wearing pressurized SSG, and wearing pressurized SSRG. Surface electromyography (sEMG) from six forearm muscles (flexor digitorum superficialis (FDS), flexor carpi radialis (FCR), flexor carpi ulnaris (FCU), extensor digitorum (ED), extensor carpi radialis longus (ECRL), and extensor carpi ulnaris (ECU)) and subjective fatigue ratings were collected during each condition. Trends in amplitude and spectral distributions of the sEMG signals were used to derive metrics quantifying neuromuscular effort and fatigue that were compared across the glove conditions. Results showed that by augmenting finger flexion, the SSRG successfully reduced the neuromuscular effort needed to close the fingers of the space suit glove in more than half of subjects during two types of tasks. However, the SSRG required more neuromuscular effort to extend the fingers compared to a conventional SSG in many subjects. Psychologically, the SSRG aided subjects in feeling less fatigued during short periods of intense work compared to the SSG. The results of this study reveal the promise of the SSRG as a grasp-assist device that can improve astronaut performance and reduce the risk of injury by offsetting neuromuscular effort. Modifications to the experimental protocol are needed, however, to improve the outcome of the neuromuscular fatigue metrics and determine the effectiveness of SSRG in increasing astronaut endurance. Nevertheless, these findings will improve the understanding of astronaut-spacesuit interaction and provide direction toward designing improved spacesuit gloves and robotic-assist devices, like the SSRG.

Madden, Kaci E.↗
NASA NTRS2005

Considerations for Using an Incremental Scheduler for Human Exploration Task Scheduling

As humankind embarks on longer space missions farther from home, the requirements and environments for scheduling the activities performed on these missions are changing. As we begin to prepare for these missions it is appropriate to evaluate the merits and applicability of the different types of scheduling engines. Scheduling engines temporally arrange tasks onto a timeline so that all constraints and objectives are met and resources are not overbooked. Scheduling engines used to schedule space missions fall into three general categories: batch, mixed-initiative, and incremental. This paper presents an assessment of the engine types, a discussion of the impact of human exploration of the moon and Mars on planning and scheduling, and the applicability of the different types of scheduling engines. This paper will pursue the hypothesis that incremental scheduling engines may have a place in the new environment; they have the potential to reduce cost, to improve the satisfaction of those who execute or benefit from a particular timeline (the customers), and to allow astronauts to plan their own tasks.

Jaap, John↗
NASA NTRS2005

Incremental Scheduling Engines for Human Exploration of the Cosmos

As humankind embarks on longer space missions farther from home, the requirements and environments for scheduling the activities performed on these missions are changing. As we begin to prepare for these missions it is appropriate to evaluate the merits and applicability of the different types of scheduling engines. Scheduling engines temporally arrange tasks onto a timeline so that all constraints and objectives are met and resources are not overbooked. Scheduling engines used to schedule space missions fall into three general categories: batch, mixed-initiative, and incremental. This paper presents an assessment of the engine types, a discussion of the impact of human exploration of the moon and Mars on planning and scheduling, and the applicability of the different types of scheduling engines. This paper will pursue the hypothesis that incremental scheduling engines may have a place in the new environment; they have the potential to reduce cost, to improve the satisfaction of those who execute or benefit from a particular timeline (the customers), and to allow astronauts to plan their own tasks and those of their companion robots.

Jaap, John↗
NASA NTRS1995

Spatial Factors in the Integration of Speed Information

We reported that, for a 21FC task with multiple Gabor patches in each interval, thresholds for speed discrimination decreased with the number of patches, while simply increasing the area of a single patch produced no such effect. This result could be explained by multiple patches reducing spatial uncertainty. However, the fact that thresholds decrease with number even when the patches are in fixed positions argues against this explanation. We therefore performed additional experiments to explore the lack of an area effect. Three observers did a 21FC speed discrimination task with 6 Gabor patches in each interval, and were asked to pick the interval in which the gratings moved faster. The 50% contrast patches were placed on a circle at 4 deg. eccentricity, either equally spaced and maximally separated (hexagonal array), or closely-spaced, in consecutive positions (string of pearls). For the string-of-pearls condition, the grating phases were either random, or consistent with a full-field grating viewed through multiple Gaussian windows. When grating phases were random, the thresholds for the hexagonal and string-of-pearls layouts were indistinguishable. For the string-of-pearls layout, thresholds in the consistent-phase condition were higher by 15 +/- 6% than in the random-phase condition. (Thresholds increased by 57 +/- 7% in going from 6 patches to a single patch of equivalent area.). For random-phase patches, the lower thresholds for 6 patches does not depend on a specific spacing or spatial layout. Multiple, closely-spaced, consistent-phase patches that can be interpreted as a single grating, result in thresholds closer to that produced by a single patch. Together, our results suggest that object segmentation may play a role in the integration of speed information.

Verghese, P.↗
NASA NTRS2005

Incremental Scheduling Engines: Cost Savings through Automation

As humankind embarks on longer space missions farther from home, the requirements and environments for scheduling the activities performed on these missions are changing. As we begin to prepare for these missions it is appropriate to evaluate the merits and applicability of the different types of scheduling engines. Scheduling engines temporally arrange tasks onto a timeline so that all constraints and ob.jectives are met and resources are not over-booked. Scheduling engines used to schedule space missions fall into three general categories: batch, mixed-initiative, and incremental. This paper, presents an assessment of the engine types, a discussion of the impact of human exploration of the moon and Mars on planning and scheduling, and the applicability of the different types of scheduling engines. This paper will pursue the hypothesis that incremental scheduling engines may have a place in the new environment; they have the potential to reduce cost, to improve the satisfaction of those who execute or benefit from a particular timeline (the customers), and to allow astronauts to plan their own tasks and those of their companion robots.

Jaap, John↗
NASA NTRS1989

Control of free-flying space robot manipulator systems

Control techniques for self-contained, autonomous free-flying space robots are being tested and developed. Free-flying space robots are envisioned as a key element of any successful long term presence in space. These robots must be capable of performing the assembly, maintenance, and inspection, and repair tasks that currently require astronaut extra-vehicular activity (EVA). Use of robots will provide economic savings as well as improved astronaut safety by reducing and in many cases, eliminating the need for human EVA. The focus of the work is to develop and carry out a set of research projects using laboratory models of satellite robots. These devices use air-cushion-vehicle (ACV) technology to simulate in two dimensions the drag-free, zero-g conditions of space. Current work is divided into six major projects or research areas. Fixed-base cooperative manipulation work represents our initial entry into multiple arm cooperation and high-level control with a sophisticated user interface. The floating-base cooperative manipulation project strives to transfer some of the technologies developed in the fixed-base work onto a floating base. The global control and navigation experiment seeks to demonstrate simultaneous control of the robot manipulators and the robot base position so that tasks can be accomplished while the base is undergoing a controlled motion. The multiple-vehicle cooperation project's goal is to demonstrate multiple free-floating robots working in teams to carry out tasks too difficult or complex for a single robot to perform. The Location Enhancement Arm Push-off (LEAP) activity's goal is to provide a viable alternative to expendable gas thrusters for vehicle propulsion wherein the robot uses its manipulators to throw itself from place to place. Because the successful execution of the LEAP technique requires an accurate model of the robot and payload mass properties, it was deemed an attractive testbed for adaptive control technology.

Cannon, Robert H., Jr.↗
NASA NTRS1993

Strength capabilities and load requirements while performing torquing tasks in zero gravity

A generic examination of the loads produced by individuals performing maximal efforts with a torquing tool in zero gravity, to determine operator strength when performing torquing tasks; quantify the loads placed on foot restraints while performing these tasks; and examine effects of orientation and direction of tool rotation on strength effectiveness was conducted. The experiment was conducted aboard NASA's KC-135 reduced-gravity aircraft, using two force plates attached to a test stand, one with a foot restraint. Subjects used a wrench to apply maximum torques to various fittings, in different positions, in clockwise and counterclockwise directions. It was seen that these subjects could produce approximately 400 to 750 N of force, depending on the orientation of the tool and the direction of effort. The most force could be produced when pushing the tool upwards. A force effectiveness ratio (FER) defined as an indication of how much of the subjects' total effort actually went into performing the desired task. Values of FER ranged from 0.55 to 0.90, with the greatest FER occurring with UP and DOWN efforts, and the lowest with AWAY and LEFT efforts. Designers can use these results to set specifications for craft structures; tools can be developed based on the known strength of the tool users; and tasks can be developed to not exceed the crewmembers' capabilities.

Poliner, Jeffrey↗
DOE OSTI2024

Unpaired image translation to mitigate domain shift in liquid argon time projection chamber detector responses

Deep learning algorithms often are developed and trained on a training dataset and deployed on test datasets. Any systematic difference between the training and a test dataset may severely degrade the final algorithm performance on the test dataset—what is known as the domain shift problem . This issue is prevalent in many scientific domains where algorithms are trained on simulated data but applied to real-world datasets. Typically, the domain shift problem is solved through various domain adaptation (DA) methods. However, these methods are often tailored for a specific downstream task, such as classification or semantic segmentation, and may not easily generalize to different tasks. This work explores the feasibility of using an alternative way to solve the domain shift problem that is not specific to any downstream algorithm. The proposed approach relies on modern Unpaired Image-to-Image (UI2I) translation techniques, designed to find translations between different image domains in a fully unsupervised fashion. In this study, the approach is applied to a domain shift problem commonly encountered in Liquid Argon Time Projection Chamber (LArTPC) detector research when seeking a way to translate samples between two differently distributed LArTPC detector datasets deterministically. This translation allows for mapping real-world data into the simulated data domain where the downstream algorithms can be run with much less domain-shift-related performance degradation. Conversely, using the translation from the simulated data to a real-world domain can increase the realism of the simulated dataset and reduce the magnitude of any systematic uncertainties. To evaluate the quality of the translations, we use both pixel-wise metrics and a downstream task to measure the effectiveness of UI2I methods for mitigating the domain shift problem. We adapted several popular UI2I translation algorithms to work on scientific data and demonstrated the viability of these techniques for solving the domain shift problem with LArTPC detector data. To facilitate further development of DA techniques for scientific datasets, the ‘Simple Liquid-Argon Track Samples’ dataset used in this study is also published.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Evaluating Application Characteristics for GPU Portability Layer Selection

GPUs have become the dominant source of computing power for high performance computing and are increasingly being used across the High Energy Physics computing landscape for a wide variety of tasks. Though NVIDIA is currently the main provider of GPUs, AMD and Intel are rapidly increasing their market share. As a result, programming using a vendor-specific language such as CUDA can significantly reduce deployment choices. There are a number of portability layers such as Kokkos, Alpaka, SYCL, OpenMP and std::par that permit execution on a broad range of GPU and CPU architectures, significantly increasing the flexibility of application programmers. However, each of these portability layers has its own characteristics, performing better at some tasks and worse at others, or placing limitations on aspects of the application. In this presentation, we report on a study of application and kernel characteristics that can influence the choice of a portability layer and show how each layer handles these characteristics. We have analyzed representative heterogeneous applications from CMS (patatrack and p2r), DUNE (Wire-Cell Toolkit), and ATLAS (FastCaloSim) to identify key application characteristics that have different behaviors for the various portability technologies. Using these results, developers can make more informed decisions on which GPU portability technology is best suited to their application.

Atif, Mohammad [Brookhaven]↗
DOE OSTI2019

Criticality Safety Aspects of Higher Fissile Gram Equivalent at the AMWTF - 19296

Operating since 2003, the Advanced Mixed Waste Treatment Facility (AMWTF) has used high-tech characterization equipment, robotics, and automated treatment processes to accomplish its mission. The facility was designed to treat contact handled waste up to 325 Fissile Gram Equivalent (FGE). As the lower fissile mass drums and boxes were treated and shipped for disposal, other high fissile mass containers needed to be treated and shipped. The facility's mission evolved to include treating containers with up to 3,000 FGE. The nuclear criticality safety group has worked diligently with operations to increase AMWTF's fissile mass limits. As operations change across the Department of Energy facility, the nuclear criticality safety groups must work with operations to meet the mission. How Fluor Idaho LLC is accomplishing this task with respect to criticality safety is the subject of this paper. The signature piece of equipment at AMWTF is the Supercompactor, a giant hydraulic ram capable of exerting 4 million pounds of force that can reduce a 55-gal drum to a 5-inch puck. By compacting waste, the Department of Energy can put more waste into the limited storage space of the Waste Isolation Pilot Plant. Compaction also reduces the number of trips required to transport waste to the Waste Isolation Pilot Plant. There are two box-lines with hydraulic manipulators, nondestructive assay systems for drums and boxes, along with real-time-radiography. The plant's operations are highly automated. As time passed, AMWTF was tasked to treat drums that were not treatable with current operations. Based on analysis and experience of the nuclear criticality safety personnel, we have changed the fissile limits while maintaining a critically safe environment for the facility. Credit was taken for form, geometry, and lack of moderation in the material being treated. As the need arose to process higher FGE containers, more controls were identified for the treatment process. Criticality safety evaluations were expanded to 1,000 FGE for operational flexibility. Those evaluations included the box-line, the hot maintenance cell, and conveyors. Later, criticality safety evaluations were written to allow tanks to be processed in a box-line, as well as the use of a port in the box-line. Criticality safety evaluations for the box-line, hot maintenance cell, and conveyor were expanded to 3,000 FGE. The criticality safety officer is onsite and actively involved in operations. By expanding the nuclear criticality safety operating parameters, the AMWTF will meet the 2008 Record of Decision in which the Department of Energy directed 8,700 cubic meters of waste to be treated at the facility. (author)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
NASA NTRS2002

Human Factors Process Task Analysis Liquid Oxygen Pump Acceptance Test Procedure for the Advanced Technology Development Center

A process task analysis effort was undertaken by Dynacs Inc. commencing in June 2002 under contract from NASA YA-D6. Funding was provided through NASA's Ames Research Center (ARC), Code M/HQ, and Industrial Engineering and Safety (IES). The John F. Kennedy Space Center (KSC) Engineering Development Contract (EDC) Task Order was 5SMA768. The scope of the effort was to conduct a Human Factors Process Failure Modes and Effects Analysis (HF PFMEA) of a hazardous activity and provide recommendations to eliminate or reduce the effects of errors caused by human factors. The Liquid Oxygen (LOX) Pump Acceptance Test Procedure (ATP) was selected for this analysis. The HF PFMEA table (see appendix A) provides an analysis of six major categories evaluated for this study. These categories include Personnel Certification, Test Procedure Format, Test Procedure Safety Controls, Test Article Data, Instrumentation, and Voice Communication. For each specific requirement listed in appendix A, the following topics were addressed: Requirement, Potential Human Error, Performance-Shaping Factors, Potential Effects of the Error, Barriers and Controls, Risk Priority Numbers, and Recommended Actions. This report summarizes findings and gives recommendations as determined by the data contained in appendix A. It also includes a discussion of technology barriers and challenges to performing task analyses, as well as lessons learned. The HF PFMEA table in appendix A recommends the use of accepted and required safety criteria in order to reduce the risk of human error. The items with the highest risk priority numbers should receive the greatest amount of consideration. Implementation of the recommendations will result in a safer operation for all personnel.

Diorio, Kimberly A.↗
NASA NTRS1990

A development framework for artificial intelligence based distributed operations support systems

Advanced automation is required to reduce costly human operations support requirements for complex space-based and ground control systems. Existing knowledge based technologies have been used successfully to automate individual operations tasks. Considerably less progress has been made in integrating and coordinating multiple operations applications for unified intelligent support systems. To fill this gap, SOCIAL, a tool set for developing Distributed Artificial Intelligence (DAI) systems is being constructed. SOCIAL consists of three primary language based components defining: models of interprocess communication across heterogeneous platforms; models for interprocess coordination, concurrency control, and fault management; and for accessing heterogeneous information resources. DAI applications subsystems, either new or existing, will access these distributed services non-intrusively, via high-level message-based protocols. SOCIAL will reduce the complexity of distributed communications, control, and integration, enabling developers to concentrate on the design and functionality of the target DAI system itself.

Adler, Richard M.↗
NASA NTRS2012

HURON (HUman and Robotic Optimization Network) Multi-Agent Temporal Activity Planner/Scheduler

HURON solves the problem of how to optimize a plan and schedule for assigning multiple agents to a temporal sequence of actions (e.g., science tasks). Developed as a generic planning and scheduling tool, HURON has been used to optimize space mission surface operations. The tool has also been used to analyze lunar architectures for a variety of surface operational scenarios in order to maximize return on investment and productivity. These scenarios include numerous science activities performed by a diverse set of agents: humans, teleoperated rovers, and autonomous rovers. Once given a set of agents, activities, resources, resource constraints, temporal constraints, and de pendencies, HURON computes an optimal schedule that meets a specified goal (e.g., maximum productivity or minimum time), subject to the constraints. HURON performs planning and scheduling optimization as a graph search in state-space with forward progression. Each node in the graph contains a state instance. Starting with the initial node, a graph is automatically constructed with new successive nodes of each new state to explore. The optimization uses a set of pre-conditions and post-conditions to create the children states. The Python language was adopted to not only enable more agile development, but to also allow the domain experts to easily define their optimization models. A graphical user interface was also developed to facilitate real-time search information feedback and interaction by the operator in the search optimization process. The HURON package has many potential uses in the fields of Operations Research and Management Science where this technology applies to many commercial domains requiring optimization to reduce costs. For example, optimizing a fleet of transportation truck routes, aircraft flight scheduling, and other route-planning scenarios involving multiple agent task optimization would all benefit by using HURON.

Hua, Hook↗
DOE OSTI2022

Accelerating amorphous polymer electrolyte screening by learning to reduce errors in molecular dynamics simulated properties

Polymer electrolytes are promising candidates for the next generation lithium-ion battery technology. Large scale screening of polymer electrolytes is hindered by the significant cost of molecular dynamics (MD) simulation in amorphous systems: the amorphous structure of polymers requires multiple, repeated sampling to reduce noise and the slow relaxation requires long simulation time for convergence. Here, we accelerate the screening with a multi-task graph neural network that learns from a large amount of noisy, unconverged, short MD data and a small number of converged, long MD data. We achieve accurate predictions of 4 different converged properties and screen a space of 6247 polymers that is orders of magnitude larger than previous computational studies. Further, we extract several design principles for polymer electrolytes and provide an open dataset for the community. Our approach could be applicable to a broad class of material discovery problems that involve the simulation of complex, amorphous materials.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Sparse Deep Neural Network Inference using different Programming Models

Sparse deep neural networks have gained increasing attention recently in achieving speedups on inference with reduced memory footprints. However, the real-world applications are little shown with specialized optimizations, yet a wide variety of DNN tasks remain dense without exploiting the advantages of sparsity in networks. Recent work presented by MIT/IEEE/Amazon GraphChallenge has demonstrated significant speedups and various techniques. Still, we find that there is limited investigation of the impact of various Python and C\slash C++ based programming models to explore new opportunities in general cases. In this work, we provide performance evaluation through different programming models using CuPy, cuSPARSE, and OpenMP to discuss the advantages and disadvantages of our sparse implementations on single-GPU and multiple GPUs of NVIDIA DGX-A100 40GB/80GB platforms.

machine learning, HPC↗