SEARCH · Engineering Papers

Results for “functional performance testing”

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.

SourceResearch connectionFrom yearThrough year

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,693 records · Page 94

All sources NASA NTRS DOE OSTI

DOE OSTI2019

An Integrated Risk Assessment Process for Digital Instrumentation and Control Upgrades of Nuclear Power Plants

Most of the existing nuclear power plants (NPPs) in the world rely on traditional analog instrumentation and control (I&C) systems for monitoring, control, and protection functions. With the industrial base largely moving to digital systems, the operation and maintenance of plants involves managing issues including lack of needed analog spare parts, increasing maintenance costs, and the loss of vendor support. Compared with existing analog I&C systems, digital I&C systems have significant functional advantages, such as reliable system performance in terms of accuracy and computational capability, high data handling and storage capabilities to fully measure and display operating conditions, and improved capabilities (e.g., fault tolerance, self-testing, signal validation, process system diagnostics). Therefore, the U.S. nuclear power industry has initiated the replacement of existing, aging analog systems with digital I&C technology, and is developing new designs for advanced plants using digital systems in integrated control rooms to provide modern control and protection systems. However, the qualification of digital I&C systems remains a challenge, especially the issue of software common cause failure (CCF), which has been difficult to address. A CCF is the malfunction of two or more plant components or functions due to a single failure source. CCFs have the potential to generate unanalyzed events or sequences that may not be bounded by previous plant accident analyses, therefore, to challenge the plant safety. Existing analyses on CCF in I&C systems are mainly focusing on hardware failures. With the application and upgrades of new digital I&C systems, software CCFs due to design flaws have become a potential threat to plant safety considering most redundancy designs are using the similar digital platforms or software in the operating and application systems. With complex multi-layer redundancy designs to meet the single failure criterion, these I&C safety systems are of a particular concern in the U.S. Nuclear Regulatory Commission (NRC) licensing procedures. Therefore, there is a need to develop an integrated risk assessment strategy with digital CCF and plant transient responses considered to assure the long-term safety and reliability of vital digital systems and reduce uncertainties in costs, time, and support integration of digital systems in the plant. The overall goal of this project is to deliver a strong technical basis to support effective, licensable, and secure digital I&C technologies for the digital upgrades to existing NPPs. To deal with the expensive licensing justifications from regulatory insights, this technical basis is instructive for nuclear vendors and utilities to effectively lower the costs associated with digital compliance and speed-up industry advances by: (1) defining an integrated risk-informed analysis process for digital I&C upgrades including hazard analysis, reliability analysis, and consequence analysis; (2) applying systematic and risk-informed tools to address CCFs and quantify responding failure probabilities for digital I&C technologies; (3) evaluating the impact of digital failures at the individual level, system level, and plant level; and (4) providing insights and suggestions on designs to manage the risks, thus to support the development, licensing, and deployment of advanced digital I&C technologies on NPPs. Upgrading digital I&C (safety and non-safety related) systems in existing NPPs within a cost-effective and regulatory acceptable way offers the foremost means of performance improvements and cost-reductions for existing NPPs. One key outcome of this project is to perform plant-specific risk assessment to provide a sustainable scientific support for enabling industry to balance the digital-related risks, costs, reliability, and safety.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

NASA NTRS2015

Injury Risk Assessment of Extravehicular Mobility Unit (EMU) Phase VI and Series 4000 Gloves During Extravehicular Activity (EVA) Hand Manipulation Tasks

Functional Extravehicular Mobility Units (EMUs) with high precision gloves are essential for the success of Extravehicular Activity (EVA). Previous research done at NASA has shown that total strength capabilities and performance are reduced when wearing a pressurized EMU. The goal of this project was to characterize the human-space suit glove interaction and assess the risk of injury during common EVA hand manipulation tasks, including pushing, pinching and gripping objects. A custom third generation sensor garment was designed to incorporate a combination of sensors, including force sensitive resistors, strain gauge sensors, and shear force sensors. The combination of sensors was used to measure the forces acting on the finger nails, finger pads, finger tips, as well as the knuckle joints. In addition to measuring the forces, data was collected on the temperature, humidity, skin conductance, and blood perfusion of the hands. Testing compared both the Phase VI and Series 4000 glove against an ungloved condition. The ungloved test was performed wearing the sensor garment only. The project outcomes identified critical landmarks that experienced higher workloads and are more likely to suffer injuries. These critical landmarks varied as a function of space suit glove and task performed. The results showed that less forces were acting on the hands while wearing the Phase VI glove as compared to wearing the Series 4000 glove. Based on our findings, the engineering division can utilize these methods for optimizing the current space suit glove and designing next generation gloves to prevent injuries and optimize hand mobility and comfort.

Kilby, Melissa↗

DOE OSTI2020

Highly Integrated WBG Power Module for Next Generation Plug-In Vehicles

Current inverter technologies used in electric vehicles (EVs) are bulky, heavy, and expensive. The performance of the inverter is also limited by the traditional Si-based semiconductor and packaging technology. These constraints are responsible for extra weight and volume in the vehicle that reduces the driving range along with usable space within the vehicle. Moreover, operating temperature restrictions, and boundaries on the inverter location within the vehicle drastically reduces the inverter performance. Thus an improved inverter design is required for next generation electric vehicles. The objective of this project was to research, develop and demonstrate a highly integrated WBG power module targeting the next generation of plugin hybrid electric vehicles (PHEVs). This power module needed to be functionally and mechanically optimized for General Motors (GM) traction inverter architecture. General Motors was the prime contractor, led the project, and oversaw the design, build, and test of the integrated power module. Virginia Polytechnic Institute and State University (VT) performed modeling and simulation tasks as well as power module design support. Monolith Semiconductor, Inc provided SiC dies and consulted on devices for the inverter. Oak Ridge National Laboratory (ORNL) performed power module technology evaluations, design evaluations of interconnect options, and performed material analysis and cross-sectioning of die activities.

33 ADVANCED PROPULSION SYSTEMS↗

NASA NTRS2018

Development of an Inflatable Airlock for a Deep Space Gateway

Inflatable structures technology utilizes high-strength fabric materials and internal pressure to create a stiffened pressure vessel that can replace traditional metallic primary structure in a habitable spacecraft. The flexibility of fabric structures allows them to be compactly stowed for launch and expanded in space, providing significant launch volume savings. The unique construction and design flexibility of these structures can be customized for a variety of uses in space including landing bags, decelerators, long duration in-space and planetary surface habitats, and even airlocks. An airlock is often a required component of a crewed spacecraft to allow for maintenance and human exploration outside of the vehicle. Airlock designs in use today rely on complex hatches and seals connected by metallic walls. Recent developments towards the design of an inflatable airlock structure show feasibility and a significant launch volume savings over a traditional metallic design. This paper will provide a high-level summary of these projects and the current state-of-the-art in inflatable airlock development with additional references and detail about previous and on-going research, providing guidance for the design of a softgoods airlock system. The use of inflatables in space has been in development since the 1960’s for both habitats and airlocks. The first ever EVA was conducted by the USSR in 1965 using an inflatable airlock known as the Volga. This airlock was attached to the Voskhod 2 spacecraft and turned the vehicle into a dual chamber airlock. The airlock was successfully deployed, used and jettisoned after Alexey Leonov’s historic spacewalk. Additional work on human-rated inflatable structures was not continued until the late 1990’s when NASA-JSC led an effort to demonstrate these structures as feasible long-term pressurized elements with the TransHab project. The technology developed and pioneered during this project led to multiple patents and proven feasibility that inflatables could be used for large habitable structures. Following TransHab, Bigelow Aerospace continued the development of inflatable structures with technical support from NASA. This partnership eventually led to the successful flight certification, launch, attachment and deployment of the Bigelow Expandable Activities Module (BEAM) on the ISS in 2016. Inflatable and expandable airlock structures have undergone various detailed feasibility studies and testing for over 15 years, most notably with the Advanced Inflatable Airlock (AIA), Dual-Chamber Hybrid Inflatable Suitlock (DCIS), Minimalistic Advanced Soft Hatch (MASH), and Lightweight External Inflatable Airlock (LEIA). During this time, full-scale articles have been built and pressure-tested, and mock-ups and demonstrators have been constructed and evaluated. During the 2001-2003 timeframe, the AIA concept was matured through requirements development, conceptual design, subscale and full-scale engineering breadboards subjecting various test articles to deployment and pressure testing up to four times operating pressure. These tests proved the feasibility of successful deployment and structural integrity of an inflatable crewlock. Additional testing was performed in the ensuing years, as funding permitted, to further refine additional structural and deployment concepts and to understand the EVA crewmember interfaces, hatches and EVA support equipment interfaces that would be required for a fully functioning airlock. This work resulted in a refinement of the structural requirements and an accounting of the systems needed in an inflatable airlock. In 2014, the MASH project developed an ultra-lightweight airlock concept with a fabric hatch that utilized a unique pressure vessel shape to minimize structural loads around a linear seal. The concept uses an automated zipper-like seal that allows for crew egress/ingress. Most of the development work on the project thus far has focused on the design, analysis and testing of the primary structure and the zipper-like seal system is in the preliminary stages of development with a successful proof-of-concept test. As part of the 2017 LEIA effort, studies were conducted on EVA crewmember interfaces on the inside of an inflatable airlock. These efforts included the design of an internal secondary structure and placement of handholds and foot restraints to enable hatch opening, closing and translation through the airlock. Structural design, analysis and testing was completed on several secondary structure candidates. Crew interface testing was also completed using an inflatable crewlock mockup and the JSC Active Response Gravity Offload System (ARGOS) to simulate the movement of an EVA crewmember through an inflatable crewlock in microgravity. The results of these tests helped demonstrate the feasibility of utilizing an inflatable structure as an airlock and informed the required volume, hatch size, and configuration and location of translation aids for crewmembers in a microgravity crewlock. The ISS Quest airlock uses a dual-chamber design with isolated compartments known as the equipment-lock and the crewlock. The equipment-lock houses the Servicing, Performance and Checkout Equipment (SPCE) items (suit batteries, consumables, etc.) while the crewlock has limited internal hardware and is the nominally depressurized compartment during US EVAs. While inflatable dual chamber airlocks have been studied, the current state of the art emphasizes an inflatable crewlock-type structure attached to a rigid equipment-lock type or habitat structure. Since a large portion of the hardware in the equipment-lock are rigid components and connectors that are installed on the ground - and an inflatable structure does not achieve full structural capabilities until pressurized in space - a depressurized fabric structure cannot provide the capabilities of a full equipment-lock. The use of an inflatable as a crewlock, however, provides all the required capabilities for EVA operations in a small launch package that offers significant volume savings over a metallic crewlock. The functions of a traditional equipment lock, including the SPCE, could be provided by a spacecraft’s habitat module or node and not necessarily in a separate equipment lock. An inflatable crewlock would be attached to the vehicle and launched in a packed and compressed state, saving volume under the launch shroud and mass for the overall airlock element compared to a rigid crewlock. Work is currently underway to continue development of an inflatable airlock with a variety of focus areas including the consideration of crew-induced loads and interfaces, the design and development of an internal sub-structure to provide translation aids and restraints, the thermal considerations of a fabric shell depressurized during an EVA, the micrometeorite environment in deep space, and the packaging and deployment of an inflatable airlock.

Deep Space Exploration↗

DOE OSTI2015

Search for a direction in the forest of Lyman-α

We report the first test of isotropy of the Universe using the Lyman-α forest data from the high redshift quasars (z>2) (the signal from the matter dominated epoch) from SDSS-III BOSS-DR9 datasets. Using some specified data cuts, we obtain the probability distribution function (PDF) of the Lyman-α forest transmitted flux and use the statistical moments of the PDF to address the isotropy of the Universe. In an isotropic Universe one would expect the transmitted flux to have consistent statistical characteristics in different parts of the sky. We trisect the total survey area of 3275 deg{sup 2} along the galactic latitude and using quadrant convention. We also make three subdivisions in the data for three different signal-to-noise-ratios (SNR). Finally we obtain and compare the statistical moments in the mean redshifts of 2.3, 2.6 and 2.9. We find, that the moments from all patches overall agree at all redshifts and at all SNRs. Since Lyman-α transmitted flux directly maps the neutral hydrogen distribution in the inter galactic medium (IGM), our results indicate, within the limited survey area and sensitivity of the data, the distribution of the neutral hydrogen in the Universe is consistent with isotropic distribution. Increase in survey area and larger amount of data are needed to perform this isotropy test in a bigger domain and different directions in the sky.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2020

The connectome of the adult Drosophila mushroom body provides insights into function

Making inferences about the computations performed by neuronal circuits from synapse-level connectivity maps is an emerging opportunity in neuroscience. The mushroom body (MB) is well positioned for developing and testing such an approach due to its conserved neuronal architecture, recently completed dense connectome, and extensive prior experimental studies of its roles in learning, memory, and activity regulation. Here, we identify new components of the MB circuit in Drosophila , including extensive visual input and MB output neurons (MBONs) with direct connections to descending neurons. We find unexpected structure in sensory inputs, in the transfer of information about different sensory modalities to MBONs, and in the modulation of that transfer by dopaminergic neurons (DANs). We provide insights into the circuitry used to integrate MB outputs, connectivity between the MB and the central complex and inputs to DANs, including feedback from MBONs. Our results provide a foundation for further theoretical and experimental work.

Li, Feng↗

NASA NTRS1989

Some composite bearing and seal materials for gas turbine applications: A review

A review is made of the selection and tribological testing of materials for high-temperature bearings and seals. The goal is to achieve good tribological properties over a wide range of temperatures because bearings and seals must be functional from low temperature start-up conditions on up to the maximum temperatures encountered during engine operation. Plasma sprayed composite coatings with favorable tribological properties from 25 to 900 C are discussed. The performance of these coatings in simple tribological bench tests is described. Examples are also given of their performance in high-speed sliding contact seals and as Stirling cylinder liner materials, and as back up lubricants for compliant foil gas bearings.

Sliney, Harold E.↗

NASA NTRS1989

Some composite bearing and seal materials for gas turbine applications - A review

Sliney, Harold E.↗

NASA NTRS2012

Best Practices for the Application of Functional Near Infrared Spectroscopy to Operator State Sensing

Functional Near Infrared Spectroscopy (fNIRS) is an emerging neuronal measurement technique with many advantages for application in operational and training contexts. Instrumentation and protocol improvements, however, are required to obtain useful signals and produce expeditiously self-applicable, comfortable and unobtrusive headgear. Approaches for improving the validity and reliability of fNIRS data for the purpose of sensing the mental state of commercial aircraft operators are identified, and an exemplary system design for attentional state monitoring is outlined. Intelligent flight decks of the future can be responsive to state changes to optimally support human performance. Thus, the identification of cognitive performance decrement, such as lapses in operator attention, may be used to predict and avoid error-prone states. We propose that attentional performance may be monitored with fNIRS through the quantification of hemodynamic activations in cortical regions which are part of functionally-connected attention and resting state networks. Activations in these regions have been shown to correlate with behavioral performance and task engagement. These regions lie beneath superficial tissue in head regions beyond the forehead. Headgear development is key to reliably and robustly accessing locations beyond the hair line to measure functionally-connected networks across the whole head. Human subject trials using both fNIRS and functional Magnetic Resonance Imaging (fMRI) will be used to test this system. Data processing employs Support Vector Machines for state classification based on the fNIRS signals. If accurate state classification is achieved based on sensed activation patterns, fNIRS will be shown to be useful for monitoring attentional performance.

Harrivel, Angela R.↗

NASA NTRS1994

Program test objectives milestone 3

The following conclusions have been developed relative to propulsion system technology adequacy for efficient development and operation of recoverable and expendable launch vehicles (RLV and ELV) and the benefits which the integrated propulsion technology demonstrator will provide for enhancing technology: (1) Technology improvements relative to propulsion system design and operation can reduce program cost. Many features or improvement needs to enhance operability, reduce cost, and improve payload are identified. (2) The Integrated Propulsion Technology Demonstrator (IPTD) Program provides a means of resolving the majority of issues associated with improvement needs. (3) The IPTD will evaluate complex integration of vehicle and facility functions in fluid management and propulsion control systems, and provides an environment for validating improved mechanical and electrical components. (4) The IPTD provides a mechanism for investigating operational issues focusing on reducing manpower and time to perform various functions at the launch site. These efforts include model development, collection of data to validate subject models, and ultimate development of complex time line models. (5) The IPTD provides an engine test bed for tri/bi-propellant engine development firings which is representative of the actual vehicle environment. (6) The IPTD provides for only a limited multiengine configuration integration environment for RLV. Multiengine efforts may be simulated for a number of subsystems and a number of subsystems are relatively independent of the multiengine influences.

Gaynor, T. L.↗

NASA NTRS2024

Crew Health and Performance Integrated Data Architecture (CHP-IDA) Project

BACKGROUND: Future Human Exploration missions introduce a new paradigm as crews move further from the resupply and near real-time ground support typical of Low Earth Orbit missions today. Without immediate support from ground-based personnel, exploration crews will be more reliant on inflight data and technology to respond to emergencies and anomalies. A data architecture to support a new generation of technologies, employing advanced analytical and predictive modeling techniques, is needed to enable crew autonomy. OVERVIEW: The Crew Health and Performance Integrated Data Architecture (CHP-IDA) project funded by NASA’s Exploration Medical Integrated Product Team (XMIPT) is laying a foundation for future in-flight informatics by providing a back-end architecture for collecting, storing, and integrating multiple sources of data generated by and around the crew. CHP-IDA provides a platform for common data models and Application Programming Interfaces to access, integrate, process, and display CHP data (e.g., environmental, exercise, medical, sleep, performance, etc.). This will facilitate the increased situation awareness and decision support required by the crew and remote support of exploration missions. This presentation will describe the currently ongoing effort to develop and evaluate a path-to-flight concept of the CHP-IDA software and its core capabilities. Current integrations will be discussed, including analytics for Extravehicular Activity metabolic rate and data ingestion from a multi-functional integrated medical device. The presentation will also provide examples of scenarios used to demonstrate the CHP-IDA through human-in-the-loop test bed activities as well as examples of appropriate system performance metrics. DISCUSSION: Today, in-flight data is often siloed, unsynchronized, and largely inaccessible in real time. Many data sets require manual entry and/or data transfer between vehicles and the ground. These issues contribute to risks in supporting exploration medical capabilities. The CHP-IDA is a back-end data system providing core capabilities needed for timely and meaningful data insights across CHP domains to crew and remote personnel to enable increased crew autonomy. Future work includes collaboration with additional CHP domains, new technology integrations, and further demonstrations of the IDA within different vehicle and communication latency contexts. LEARNING OBJECTIVES 1. The audience will understand that the CHP-IDA is a back-end system, providing a platform to facilitate access, promote decision tools, and provide meaningful insights to crew and to remote stakeholders during exploration missions. 2. The audience will gain insight into human-centered research and activities used to discover CHP domain data needs and pain points and how this information is used to guide development of the IDA.

Exploration↗

DOE OSTI2016

SPOKES: An end-to-end simulation facility for spectroscopic cosmological surveys

The nature of dark matter, dark energy and large-scale gravity pose some of the most pressing questions in cosmology today. These fundamental questions require highly precise measurements, and a number of wide-field spectroscopic survey instruments are being designed to meet this requirement. A key component in these experiments is the development of a simulation tool to forecast science performance, define requirement flow-downs, optimize implementation, demonstrate feasibility, and prepare for exploitation. We present SPOKES (SPectrOscopic KEn Simulation), an end-to-end simulation facility for spectroscopic cosmological surveys designed to address this challenge. SPOKES is based on an integrated infrastructure, modular function organization, coherent data handling and fast data access. These key features allow reproducibility of pipeline runs, enable ease of use and provide flexibility to update functions within the pipeline. The cyclic nature of the pipeline offers the possibility to make the science output an efficient measure for design optimization and feasibility testing. We present the architecture, first science, and computational performance results of the simulation pipeline. The framework is general, but for the benchmark tests, we use the Dark Energy Spectrometer (DESpec), one of the early concepts for the upcoming project, the Dark Energy Spectroscopic Instrument (DESI). As a result, we discuss how the SPOKES framework enables a rigorous process to optimize and exploit spectroscopic survey experiments in order to derive high-precision cosmological measurements optimally.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2020

Designing clay-polymer nanocomposite sorbents for water treatment: A review and meta-analysis of the past decade

Clay-polymer nanocomposites (CPNs) have been studied for two decades as sorbents for water pollutants, but their applicability remains limited. Our aim in this review is to present the latest progress in CPN research using a meta-analysis approach and identify key steps necessary to bridge the gap between basic research and CPN application. Based on results extracted from 99 research articles on CPNs and 8 review articles on other widely studies sorbents, CPNs had higher adsorption capacities for several inorganic and organic pollutant classes (including heavy metals, oxyanions, and dyes, n = 308 observations). We applied principal component analysis, analysis of variance, and multiple linear regressions to test how CPN and pollutant properties correlated with Langmuir adsorption model coefficients. While adsorption was, surprisingly, not influenced by mineral properties, it was influenced by CPN fabrication method, polymer functional groups, and pollutant properties. For example, among the pollutant classes, heavy metals had the highest adsorption capacity but the lowest adsorption affinity. Conversely, dyes had high adsorption affinities, as reflected by the linear correlation between adsorption affinity and pollutant molecular weight. Scaling from ‘basic research’ to ‘technological application’ requires testing CPN performance in real water, application in columns, comparison to commercial sorbents, regeneration, and cost evaluation. However, our survey indicates that of the 158 observations, only 20 compared the CPN's performance to that of a commercial sorbent. We anticipate that this review will promote the design of smart and functional CPNs, which can then evolve into an effective water treatment technology.

42 ENGINEERING↗

DOE OSTI2013

Tracking control of colloidal particles through non-homogeneous stationary flows

We consider the problem of controlling the trajectory of a single colloidal particle in a fluid with steady non-homogeneous flow. We use a Langevin equation to describe the dynamics of this particle, where the friction term is assumed to be given by the Faxén's Theorem for the force on a sphere immersed in a stationary flow. We use this description to propose an explicit control force field to be applied on the particle such that it will follow asymptotically any given desired trajectory, starting from an arbitrary initial condition. We show that the dynamics of the controlled particle can be mapped into a set of stochastic harmonic oscillators and that the velocity gradient of the solvent induces an asymmetric coupling between them. We study the particular case of a Brownian particle controlled through a plane Couette flow and show explicitly that the velocity gradient of the solvent renders the dynamics non-stationary and non-reversible in time. We quantify this effect in terms of the correlation functions for the position of the controlled particle, which turn out to exhibit contributions depending exclusively on the non-equilibrium character of the state of the solvent. In order to test the validity of our model, we perform simulations of the controlled particle moving in a simple shear flow, using a hybrid method combining molecular dynamics and multi-particle collision dynamics. We confirm numerically that the proposed guiding force allows for controlling the trajectory of the micro-sized particle by obligating it to follow diverse specific trajectories in fluids with homogeneous shear rates of different strengths. In addition, we find that the non-equilibrium correlation functions in simulations exhibit the same qualitative behavior predicted by the model, thus revealing the presence of the asymmetric non-equilibrium coupling mechanism induced by the velocity gradient.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Physics-informed Bayesian machine learning case study: Integral blade rotors

This paper provides a physics-informed Bayesian machine learning (PIBML) description and case study. The PIBML approach applies three physics-based models to establish the initial beliefs before testing to determine the probability of milling stability (or prior). These include: receptance coupling substructure analysis (RCSA) prediction for the tool tip frequency response functions; finite element software prediction of the mechanistic force model coefficients; and a spindle speed-dependent power law model for process damping. Testing was then performed to identify optimal stable machining conditions using an expected improvement in material removal rate criterion. The prior probability of stability was updated using the test results to determine the posterior probability of stability. The test results were compared to the parameter recommendations provided by the endmill manufacturer. A demonstration integral blade rotor was machined at the optimal stable machining conditions for 304 stainless steel and 6061-T6 aluminum. Finally, the disagreement between manufacturer recommendations and milling performance in both materials tested emphasizes the need for broad implementation of PIBML approaches to increase machining productivity and efficiency.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2020

Predicting Elastic Properties of Materials from Electronic Charge Density Using 3D Deep Convolutional Neural Networks

Materials representation plays a key role in machine learning-based prediction of materials properties and new materials discovery. Currently both graph and three-dimensional (3D) voxel representation methods are based on the heterogeneous elements of the crystal structures. Here, we propose to use electronic charge density (ECD) as a generic unified 3D descriptor for materials property prediction with the advantage of possessing close relation with the physical and chemical properties of materials. We developed an ECD-based 3D convolutional neural networks (CNNs) for predicting the elastic properties of materials, in which CNNs can learn effective hierarchical features with multiple convolving and pooling operations. Extensive benchmark experiments over 2170 $Fm\bar3m$ face-centered-cubic materials show that our ECD-based CNNs can achieve good performance for elasticity prediction. Especially, our CNN models based on the fusion of elemental Materials-Agnostic Platform for Informatics and Exploration features and ECD descriptors achieved the best fivefold cross-validation performance. More importantly, we showed that our ECD-based CNN models can achieve significantly better extrapolation performance when evaluated over nonredundant data sets, where there are few neighbor-training samples around test samples. As an additional validation, we evaluated the predictive performance of our models on 329 materials of space group $Fm\bar3m$ by comparing to density functional theory calculated values, which shows a better prediction power of our model for bulk modulus than shear modulus. Because of the unified representation power of ECD, it is expected that our ECD-based CNN approach can also be applied to predict other physical and chemical properties of crystalline materials.

36 MATERIALS SCIENCE↗

DOE OSTI2020

A Fireproof, Lightweight, Polymer–Polymer Solid-State Electrolyte for Safe Lithium Batteries

Safety issues in lithium-ion batteries have raised serious concerns due to their ubiquitous utilization and close contact with the human body. Replacing flammable liquid electrolytes, solid-state electrolytes (SSEs) is thought to address this issue as well as provide unmatched energy densities in Li-based batteries. However, among the most intensively studied SSEs, polymeric solid electrolyte and polymer/ceramic composites are usually flammable, leaving the safety issue unattended. Here, we report the first design of a fireproof, ultralightweight polymer–polymer SSE. The SSE is composed of a porous mechanic enforcer (polyimide, PI), a fire-retardant additive (decabromodiphenyl ethane, DBDPE), and a ionic conductive polymer electrolyte (poly(ethylene oxide)/lithium bis(trifluoromethanesulfonyl)imide). The whole SSE is made from organic materials, with a thin, tunable thickness (10–25 μm), which endorse the energy density comparable to conventional separator/liquid electrolytes. The PI/DBDPE film is thermally stable, nonflammable, and mechanically strong, preventing Li–Li symmetrical cells from short-circuiting after more than 300 h of cycling. LiFePO 4 /Li half cells with our SSE show a high rate performance (131 mAh g –1 at 1 C) as well as cycling performance (300 cycles at C/2 rate) at 60 °C. Most intriguingly, pouch cells made with our polymer–polymer SSE still functioned well even under flame abuse tests.

25 ENERGY STORAGE↗

DOE OSTI2026

Electrospun Ti–Zr Oxide Heterostructures Enable Strongly Anchored Ultralow-Ir Anodes for Durable Acidic Oxygen Evolution

Proton-exchange-membrane water electrolysis (PEMWE) requires acidic oxygen-evolution-reaction (OER) anodes that combine high activity, high durability, and low Ir loading. Here, we report a Ti-Zr composite electrospun oxide (ESO) nanorod support that enables ultralow-Ir anodes for high-performance PEMWE. Zr-containing Ti oxide heterostructures stabilize anatase-rich TiO2, tune the local oxygen-coordination environment, and strengthen interfacial anchoring of IrOx under acidic anodic conditions. The electrospun nanorod network further creates an open, mechanically coherent catalyst layer that improves Ir utilization, ionomer penetration, and mass transport. At an anode loading of 0.2 mgIr cm-2, the optimized Ir/TiZr20-ESO anode delivers a PEMWE mass activity of 0.99 A mgIr-1 at 1.45 V, 28.3 and 43.0 times higher than commercial Ir black and commercial IrO2/TiO2, respectively. The same anode reaches 3.0 and 4.0 A cm-2 at 1.75 and 1.83 V, respectively, and sustains 2000 h operation at 2.0 A cm-2. Also, accelerated stress tests up to 525 hours over 31,500 cycles confirm promising long-term durability, with an insignificant performance decay of 0.4 μV per cycle. Density functional theory indicates that the Ti-Zr oxide heterostructure suppresses Ti demetallation and strengthens IrO2 interfacial binding, rationalizing the improved high-current-density stability.

25 ENERGY STORAGE↗