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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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All sourcesNASA NTRSDOE OSTI
NASA NTRS2001

Strategies for Engaging NASA Earth Scientists in K-12 Education and Public Outreach

Engagement of the Earth Science research community in formal education at the kindergarten through high school level and in various aspects of informal education and in professional development of practitioners in related fields has been and continues to be a challenge. A range of approaches is being used and new ones are constantly being tried. Fundamental to our strategies is an understanding of the priorities, skills, academic experiences, motivation, rewards and work experiences of most scientists. It is within this context that efforts to engage a scientist in education efforts are attempted. A key strategy is to limit our requests to activities where the scientist's contribution of time and expertise can have the most impact. Don't waste the scientist's time! Time is one of their most prized resources, it is extremely valuable to you, and to them, we treat their time like a treasured resource. The clearer a scientist's role, their unique contribution and the finite nature of their effort, the more likely they are to participate. It is critical that commitments made to scientists are kept. If they want and can do more, great! Don't expect or assume more will be forthcoming. Another approach that we use is to create periodic venues that, among other things, serve to identify individuals who have an interest or inclination to con , tribute to education efforts. Once identified we strive to determine their interests so that we can make the best match between their interests and the needs of the education program or efforts. In this way, we try to make the best use of their time while engaging them in efforts which will be personally rewarding, and will further the overall education objectives. In addition, we try to make it easier for scientists to participate by providing focused training, such as development of their interviewing skills, and exposure to key concepts, knowledge and skills which are well known among educators but are not common knowledge among scientists. Another strategy with which we are still struggling is how to create and provide career meaningful rewards for individuals who demonstrate excellence in education equivalent to excellence in science. We do not yet have a yardstick to measure excellence in education nor is there a consensus among scientific peers that these two can be equivalent. None-the-less, methods to identify excellence in education, such as the peer review process, are being tried with some success. Use of solicitation and selection of educational efforts via a peer review process that is the same as for scientific research to identify unique, interesting and creative ideas has been somewhat effective. Furthermore, the application of the same peer review process to the output of an educational effort is used to validate and ensure the quality of this output. An example will be used to illustrate the application of some of these strategies to the development of a high school Earth and Space System Science curriculum created in partnership with a local county school system (Anne Arundel County, MD).

Meeson, Blanche W.↗
NASA NTRS2004

Baseline Testing of Ultracapacitors for the Next Generation Launch Technology (NGLT) Project

The NASA John H. Glenn Research Center initiated baseline testing of ultracapacitors for the Next Generation Launch Transportation (NGLT) project to obtain empirical data for determining the feasibility of using ultracapacitors for the project. There are large transient loads associated with NGLT that require either a very large primary energy source or an energy storage system. The primary power source used for these tests is a proton exchange membrane (PEM) fuel cell. The energy storage system can consist of devices such as batteries, flywheels, or ultracapacitors. Ultracapacitors were used for these tests. Ultracapacitors are ideal for applications such as NGLT where long life, maintenance-free operation, and excellent low-temperature performance is essential. State-of-the-art symmetric ultracapacitors were used for these tests. The ultracapacitors were interconnected in an innovative configuration to minimize interconnection impedance. PEM fuel cells provide excellent energy density, but not good power density. Ultracapacitors provide excellent power density, but not good energy density. The combination of PEM fuel cells and ultracapacitors provides a power source with excellent energy density and power density. The life of PEM fuel cells is shortened significantly by large transient loads. Ultracapacitors used in conjunction with PEM fuel cells reduce the transient loads applied to the fuel cell, and thus appreciably improves its life. PEM fuel cells were tested with and without ultracapacitors, to determine the benefits of ultracapacitors. The report concludes that the implementation of symmetric ultracapacitors in the NGLT power system can provide significant improvements in power system performance and reliability.

Eichenberg, Dennis J.↗
NASA NTRS2005

Baseline Testing of Ultracapacitors for the Next Generation Launch Technology (NGLT) Project

The NASA John H. Glenn Research Center initiated baseline testing of ultracapacitors for the Next Generation Launch Transportation (NGLT) project to obtain empirical data for determining the feasibility of using ultracapacitors for the project. There are large transient loads associated with NGLT that require either a very large primary energy source or an energy storage system. The primary power source used for these tests is a proton exchange membrane (PEM) fuel cell. The energy storage system can consist of devices such as batteries, flywheels, or ultracapacitors. Ultracapacitors were used for these tests. Ultracapacitors are ideal for applications such as NGLT where long life, maintenance-free operation, and excellent low-temperature performance is essential. State-of-the-art symmetric ultracapacitors were used for these tests. The ultracapacitors were interconnected in an innovative configuration to minimize interconnection impedance. PEM fuel cells provide excellent energy density, but not good power density. Ultracapacitors provide excellent power density, but not good energy density. The combination of PEM fuel cells and ultracapacitors provides a power source with excellent energy density and power density. The life of PEM fuel cells is shortened significantly by large transient loads. Ultracapacitors used in conjunction with PEM fuel cells reduce the transient loads applied to the fuel cell, and thus appreciably improves its life. PEM fuel cells were tested with and without ultracapacitors, to determine the benefits of ultracapacitors. The report concludes that the implementation of symmetric ultracapacitors in the NGLT power system can provide significant improvements in power system performance and reliability.

Eichenberg, Dennis J.↗
NASA NTRS2004

High Electron Mobility Transistor Structures on Sapphire Substrates Using CMOS Compatible Processing Techniques

System-on-a-chip (SOC) processes are under intense development for high-speed, high frequency transceiver circuitry. As frequencies, data rates, and circuit complexity increases, the need for substrates that enable high-speed analog operation, low-power digital circuitry, and excellent isolation between devices becomes increasingly critical. SiGe/Si modulation doped field effect transistors (MODFETs) with high carrier mobilities are currently under development to meet the active RF device needs. However, as the substrate normally used is Si, the low-to-modest substrate resistivity causes large losses in the passive elements required for a complete high frequency circuit. These losses are projected to become increasingly troublesome as device frequencies progress to the Ku-band (12 - 18 GHz) and beyond. Sapphire is an excellent substrate for high frequency SOC designs because it supports excellent both active and passive RF device performance, as well as low-power digital operations. We are developing high electron mobility SiGe/Si transistor structures on r-plane sapphire, using either in-situ grown n-MODFET structures or ion-implanted high electron mobility transistor (HEMT) structures. Advantages of the MODFET structures include high electron mobilities at all temperatures (relative to ion-implanted HEMT structures), with mobility continuously improving to cryogenic temperatures. We have measured electron mobilities over 1,200 and 13,000 sq cm/V-sec at room temperature and 0.25 K, respectively in MODFET structures. The electron carrier densities were 1.6 and 1.33 x 10(exp 12)/sq cm at room and liquid helium temperature, respectively, denoting excellent carrier confinement. Using this technique, we have observed electron mobilities as high as 900 sq cm/V-sec at room temperature at a carrier density of 1.3 x 10(exp 12)/sq cm. The temperature dependence of mobility for both the MODFET and HEMT structures provides insights into the mechanisms that allow for enhanced electron mobility as well as the processes that limit mobility, and will be presented.

Mueller, Carl↗
NASA NTRS1991

Polyimides comprising substituted benzidines

A new class of polyimides and copolyimides made from substituted benzidines and aromatic dianhydrides and other aromatic diamines. The polyimides obtained with said diamines are distinguished by excellent thermal, excellent solubility, excellent electrical properties such as very low dielectric constants, excellent clarity and mechanical properties making the polyimides ideally suited as coating materials for microelectronic apparatii, as membranes for selective molecular or gas separation, as fibers in molecular composites, as high tensile strength, high compression strength fibers, as film castable coatings, or as fabric components.

Harris, Frank W.↗
NASA NTRS2016

Station Program Note Pull Automation

Upon commencement of my internship, I was in charge of maintaining the CoFR (Certificate of Flight Readiness) Tool. The tool acquires data from existing Excel workbooks on NASA's and Boeing's databases to create a new spreadsheet listing out all the potential safety concerns for upcoming flights and software transitions. Since the application was written in Visual Basic, I had to learn a new programming language and prepare to handle any malfunctions within the program. Shortly afterwards, I was given the assignment to automate the Station Program Note (SPN) Pull process. I developed an application, in Python, that generated a GUI (Graphical User Interface) that will be used by the International Space Station Safety & Mission Assurance team here at Johnson Space Center. The application will allow its users to download online files with the click of a button, import SPN's based on three different pulls, instantly manipulate and filter spreadsheets, and compare the three sources to determine which active SPN's (Station Program Notes) must be reviewed for any upcoming flights, missions, and/or software transitions. Initially, to perform the NASA SPN pull (one of three), I had created the program to allow the user to login to a secure webpage that stores data, input specific parameters, and retrieve the desired SPN's based on their inputs. However, to avoid any conflicts with sustainment, I altered it so that the user may login and download the NASA file independently. After the user has downloaded the file with the click of a button, I defined the program to check for any outdated or pre-existing files, for successful downloads, to acquire the spreadsheet, convert it from a text file to a comma separated file and finally into an Excel spreadsheet to be filtered and later scrutinized for specific SPN numbers. Once this file has been automatically manipulated to provide only the SPN numbers that are desired, they are stored in a global variable, shown on the GUI, and transferred over to a new Excel worksheet for comparison. I managed to get my application to acquire the CSWG (Computer Safety Working Group) and the SPNWG (Space Station Working Group) SPN's with just two mouse clicks for each pull, as opposed to several from the original process. When all three pulls are performed, an Excel sheet containing all three different results will be generated for the user to compare and determine which SPN's will be presented or reviewed the following month. The experience from this internship has been spectacular. As a high school senior who will begin attending college in the fall, this internship has been both educationally and occupationally beneficial. The internship has allowed me the opportunities to learn new programming languages, effectively network with NASA personnel from a variety of departments at JSC, and allowed me to learn new professional skills and etiquette. My internship at NASA's Johnson Space Center has further motivated me to pursue a Master's degree in Software Engineering and strive for a prosperous career with NASA as a civil servant.

Delgado, Ivan↗
NASA NTRS2020

Systems Development, Datamining and Knowledge Discovery Abstract

This summer, 2020, during my NASA internship I worked with my mentor, Ali Shaykhian, as well as a group of four other interns: Javel Gramling, Janelisse Morales, Tristian Running Crane, and Zulmarie Jiménez. Our research and projects all differ but work together to solve datamining unstructured data into an easy to read format. Turning unstructured data into something easier to follow is important for helping quickly pull data out of larger documents, so that one doesn’t have to go through multiple pages to find certain data points. By being able to structure data pulled from a document, it can be usedto collect data from mass amounts of forms and arrange it in an easy to glance at table instead of multiple forms. I chose to focus mainly on creating form templates with both Microsoft Word and Excel and getting used to the types of data that can be collected; as well as learning where both programs differed. After I was familiar with what could be gathered, I worked towards taking data collected by a Word form and importing it into an Excel spreadsheet. By being able to transfer data from a Word document to an Excel document, there is an added layer of functionality to the datamining. Moving data around between Excel sheets isn’t that complex of a process, but when you try to import from a Word document a lot of formatting and readability can be lost. The purpose of my research is to reduce that loss by using Visual Basic scripts to clean and arrange imported data.

Makayla Amber Renfro↗
DOE OSTI2022

Hawaii Wave Surge Energy Converter (HAWSEC) OSU O.H. Hinsdale Basin

The following information and metadata applies to both the Phase I (Hydrodynamics) and Phase II (Full System Power Take-Off) zip folders which contain testing data from the OSU (Oregon State University) O.H. Hinsdale Wave Research Laboratory, from both OSU and the University of Hawaii at Manoa (UH). See zip folders provided further below in the downloads section. For experimental data of the full system, including PTO, see Phase II dataset. There are two main directories in each Phases's zip folder: "OSU_data" and "UH_data". The "OSU_data" directory contains data collected from their DAQ (data acquisition system), which includes all wave gauge observations, as well as body motions derived from their Qualisys motion tracking system. The organization of the directory follows OSU's convention. Detailed information on the instrument setup can be found under "OSU_data/docs/setup/instm_locations". The experiments conducted are documented in the "OSU_data/docs/daq_logs", which provides the trial number to the corresponding data located under "OSU_data/data" in several formats (e.g., ".mat" and ".txt"). Inside the trial directory, data is provided for each of the instruments defined in "OSU_data/docs/setup/instm_locations". The "UH_data" directory contains data collected from their DAQ. The data is stored in a ".tdms" file format. There are free plug-ins for Microsoft Excel and MathWorks MATLAB to read the ".tdms" format. Below are a few links providing methods to read in the data, but a Google search should identify alternatives sources if these no longer exist (valid as of January 2024): Excel: http://www.ni.com/example/27944/en/ MATLAB: https://www.mathworks.com/matlabcentral/fileexchange/30023-tdms-reader The Excel plugin is recommend to get a quick overview of the data. The UH data is organized by directory name, in which the sub-directories for each experiment contains a directory whose name defines the wave height and period for the experimental data within. For example, a directory name "H02_T0275" corresponds to an experiment with wave height 0.1m and a period of 2.75s. For random wave data, the gamma value is also included in the directory name. For example, a directory name "H02_T0225_G18" corresponds to an experiment with a significant wave height of 0.2m, a peak period of 2.25s, and a gamma value of 1.8, with each spectra being a TMA spectrum. For the free decay experiments, the directory name is defined by the initial angular displacement. For example, a directory name "ang05_run01" corresponds to an experiment with an initial angular displacement of 5 degrees. There is a dataset in the UH data for each corresponding experiment defined in the OSU DAQ logs. The ".tdms" data is output from the DAQ at fixed intervals. Therefore, if multiple files are contained within the folder, the data will need to be stitched together. Within the UH dataset, there are two input channels from the OSU DAQ providing a random square wave signal for time synchronization ("ENV-WHT-0010") and a high/low signal ("ENV-WHT-0012") to identify when the wave maker is active (+5V). The UH data is logged as a collection of channel outputs. Channels not in use for the OSU testing (either Phase I or Phase II) are marked "nan" below. If the sensor is disconnected, it will record noise throughout the experiment. Below are the channel definitions in terms of what they measure: GPS Time = time CYL-POS-0001 = position between flap and fixed reference CYL-LCA-0001 = force between flap and hydraulic cylinder REC-LPT-0001 = nan REC-HPT-0001 = nan REC-HPT-0002 = nan REC-HPT-0003 = nan HHT-HPT-0001 = pressure at exhaust ("head" only) REC-FQC-0001 = nan REC-FQC-0002 = nan HHT-FQC-0001 = flow at exhaust ("head" only) ENV-WHT-0001 = nan ENV-WHT-0002 = nan ENV-WHT-0003 = nan ENV-WHT-0010 = random signal from OSU DAQ ENV-WHT-0012 = high/low signal from OSU DAQ Also included is a calibration curve to convert the string pot data to flap pi...

16 TIDAL AND WAVE POWER↗
NASA NTRSDate not supplied

Growing the NASA Safety and Mission Assurance (SMA) Workforce of Tomorrow

The NASA Safety Center (NSC) was established in2006 in response to Columbia Accident Investigation Board (CAIB) recommendations to strengthen NASA’s safety program. The NSC supports all NASA centers and facilities. The NSC fosters world-class Safety and Mission Assurance (SMA) support for NASA programs and projects through professional development activities and the advancement of the following SMA technical disciplines: - Aviation Safety - Operational Safety - Quality Engineering - Reliability and Maintainability - SMA Technical Leadership - Software Assurance - System Safety The NSC’s Technical Excellence Office (TEO) is charged with encouraging technical excellence in NASA’s SMA community primarily through professional development products and services. TEO’s first initiative was the SMA Technical Excellence Program (STEP). STEP is a career-oriented, professional development roadmap for safety professionals, which is designed for the employee to learn specific knowledge and skills to improve performance in their current role.

Safety and Mission Assurance↗
DOE OSTI2022

Ultra-Stretchable, Ionic Conducting, Pressure-Sensitive Adhesive with Dual Role for Stable Li-Metal Batteries

The practical application of lithium (Li) metal battery is impeded by the Li dendrite growth and unstable solid electrolyte interphase (SEI) layer. Herein, an ultra-stretchable and ionic conducting chemically crosslinked pressure-sensitive adhesive (cPSA) synthesized via the copolymerization of 2-ethylhexyl acrylate and acrylic acid with poly(ethyleneglycol)dimethacrylate as crosslinker (short for 70cPSA), is developed as both artificial SEI layer and solid polymer electrolyte (SPE) for stable Li-metal electrode, enabling all-solid-state Li metal batteries with excellent cycling performance. As an artificial SEI layer, the 70cPSA-modified electrodes exhibit excellent electrochemical performance in Li|70cPSA@Cu half cells and 70cPSA@Li|70cPSA@Li symmetric cells. In full cells with LiFePO 4 (LFP) as cathode, the 70cPSA@Li|LFP cell exhibits stable cycling performance over 250 cycles. Utilized as SPE, the all-solid-state Li|SPE|LFP cell delivers excellent cycling stability with a capacity retention of 86% over 500 cycles. With high-voltage LiNi 0.8 Mn 0.1 Co 0.1 O 2 (NMC811) as cathode, the Li|SPE|NMC811 cell exhibits a discharge capacity of 124.3 mAh g -1 with a capacity retention of 71% after 200 cycles. Furthermore, the rational design of PSAs and investigation of their dual role for stable and safe Li-metal batteries may shed a light on adhesive polymers for battery applications.

25 ENERGY STORAGE↗
DOE OSTI2022

Application of Poly(ether sulfone)‐Based Membranes in Clean Energy Technology

Abstract Poly(ether sulfone) (PES) is a kind of polymer materials with excellent electrical insulation and acid/alkali stability. PES can be operated at high temperature continuously for a long time and still maintain excellent property stability in the environments with rapidly changed temperature, namely, great thermostability. Moreover, PES has low molding shrinkage, good dimensional stability and excellent film‐forming characteristics. Compared with inorganic membranes, PES‐based membranes have lower cost, which have received more attention and wide recognition in the field of clean energy technologies in recent years, such as flow batteries, fuel cells, water treatment, and gas separation. Therefore, this review summarizes the research status and prospect of the utilization of PES‐based membranes in clean energy fields, in order to further promote their development and application.

Chemistry↗
DOE OSTI2021

New Opportunity for Carbon-Supported Ni-based Electrocatalysts: Gas-Phase CO 2 Methanation

The cost-effectiveness and excellent performance of conductive-carbon-supported Ni-based electrocatalysts make them attractive materials for hydrogen oxidation and evolution reactions. However, they were previously unused in gas-phase hydrogenation reactions. In this work, we have expanded the applicability of commercially available advanced Ni/C, NiMo/C and NiRe/C materials from electrocatalysis to heterogeneous catalysis of CO 2 methanation. Our catalytic testing efforts indicate that the monometallic Ni/C material demonstrates the best CO 2 methanation properties, achieving an excellent CO 2 conversion of 83 % at 400 °C with nearly complete selectivity to CH 4 of 99.7 %, plus exhibiting intact performance during 90 h of time-on-stream testing. Such catalytic properties are among the highest reported to date among carbon-supported Ni-based methanation catalysts. Finally, excellent performance of Ni/C stems from the good dispersion of the Ni nanoparticles over N-containing carbon support material.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Earth-catalyzed detection of magnetic inelastic dark matter with photons in large underground detectors

Inelastic dark matter with moderate splittings, $\mathcal{O}$ (few to 150) keV, can upscatter to an excited state in the Earth, with the excited state subsequently decaying, leaving a distinctive monoenergetic photon signal in large underground detectors. The photon signal can exhibit sidereal-daily modulation, providing excellent separation from backgrounds. Using a detailed numerical simulation, we examine this process as a search strategy for magnetic inelastic dark matter with the dark matter mass near the weak scale, where the upscatter to the excited state and decay proceed through the same magnetic dipole transition operator. At lower inelastic splittings, the scattering is dominated by moderate mass elements in the Earth with high spin, especially 27 Al, while at larger splittings, 56 Fe becomes the dominant target. We show that the proposed large volume gaseous detector CYGNUS will have excellent sensitivity to this signal. Xenon detectors also provide excellent sensitivity through the inelastic nuclear recoil signal, and if a future signal is seen, we show that the synergy among both types of detection can provide strong evidence for magnetic inelastic dark matter. In the course we have calculated nuclear response functions for elements relevant for scattering in the Earth, which are publicly available on GitHub.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

ZIF-8 derived carbon materials with multifunctional selective adsorption abilities

We report a family of carbon materials (denoted SFZ8C) prepared from templated carbonization of zeolitic imidazolate framework-8 (ZIF-8) in NaCl-ZnCl 2 eutectic salt. The hard-templating effect of the salt is utilized to sustain the framework and maximize the porosity during carbonization. In addition to rich surface nitrogen and oxygen species, SFZ8Cs have large specific surface area. These combined features give rise to excellent adsorption properties for light hydrocarbon gases. SFZ8Cs have both C 2 H 2 /CO 2 selective and C 3 /C 2 selective adsorption, as well as the ability to selectively remove impurities from methane. Particularly noteworthy is the excellent C 3 /C 2 selective adsorption performance by SFZ8C-900. Its propane/ethane selectivity (7.68) is on par with the best value (7.72) reported so far, yet SFZ8C-900 excels in propane uptake capacity. Here, the multifunctional properties together with the ease for the mass production make SFZ8Cs promising for a number of important applications.

36 MATERIALS SCIENCE↗
DOE OSTI2022

CaMn 0.9 Ti 0.1 O 3 based redox catalysts for chemical looping – Oxidative dehydrogenation of ethane: Effects of Na 2 MoO 4 promoter and degree of reduction on the reaction kinetics

Reduction kinetics and stability of 20 wt% Na 2 MoO 4 -promoted CaMn 0.9 Ti 0.1 O 3 were investigated for its applications in Chemical Looping – Oxidative Dehydrogenation (CL-ODH) of ethane, a potential alternative for ethylene production with higher efficiency and lower emissions. Here, the present work reports a kinetics model and parameters for a Na 2 MoO 4 -promoted, Ti-doped CaMnO 3 (CaMn 0.9 Ti 0.1 O 3 ) redox catalyst under H 2 and C 2 H 4 . A first-order reaction model provides the best fit for the reduction of Na 2 MoO 4 /CaMn 0.9 Ti 0.1 O 3 under H 2 , while the C 2 H 4 reduction is well described by an Avrami–Erofe’ev model. The activation energy for C 2 H 4 oxidation is approximately three times higher than that for H 2 conversion, showing that the activation of C 2 H 4 is significantly more difficult on the surface of the redox catalyst. The reduction rate of Na 2 MoO 4 /CaMn 0.9 Ti 0.1 O 3 under H 2 at 750 °C is more than two orders of magnitude greater than that under C 2 H 4 , while the reduction rate of unpromoted CaMn 0.9 Ti 0.1 O 3 is comparable under H 2 and C 2 H 4 , showing that the addition of Na 2 MoO 4 effectively suppresses C 2 H 4 combustion relative to H 2 oxidation. The kinetics results for Na 2 MoO 4 /CaMn 0.9 Ti 0.1 O 3 confirm its excellent selectivity towards hydrogen combustion, making it a promising candidate under CL-ODH. Additionally, the stability of the CaMn 0.9 Ti 0.1 O 3 @ Na 2 MoO 4 core-shell structure, which was the underlying reason for the excellent selectivity, was examined under both shallow and deep reductions. It was determined that deep reduction of the redox catalyst, e.g. higher than 80% solid conversion, would lead to loss of sodium and hence to decreased selectivity for hydrogen combustion. In contrast, the core-shell structure was well-maintained, exhibiting excellent performance after 50 redox cycles when deep reduction of the redox catalyst was avoided. This study offers a basis for both the CL-ODH reactor design and redox catalyst optimizations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Discovery of multi-functional polyimides through high-throughput screening using explainable machine learning

Polyimides have been widely used in modern industries because of their excellent mechanical and thermal properties, e.g., high-temperature fuel cells, displays, and aerospace composites. However, it usually takes decades of experimental efforts to develop a successful product. Aiming to expedite the discovery of high-performance polyimides, we utilize computational methods of machine learning (ML) and molecular dynamics (MD) simulations. Our study provides compelling evidence for the effectiveness of a data-driven approach in discovering novel polyimides. We first build a comprehensive library of more than 8 million hypothetical polyimides based on the polycondensation of existing dianhydride and diamine/diisocyanate molecules. Then we establish multiple ML models for the thermal and mechanical properties of polyimides based on their experimentally reported values, including glass transition temperature, Young’s modulus, and tensile yield strength. The obtained ML models demonstrate excellent predictive performance in identifying the key chemical substructures influencing the thermal and mechanical properties of polyimides. The use of explainable machine learning describes the effect of chemical substructures on individual properties, from which human experts can understand the cause of the ML model decision. Applying the well-trained ML models, we obtain property predictions of the 8 million hypothetical polyimides. Then, we screen the whole hypothetical dataset and identify three (3) best-performing novel polyimides that have better-combined properties than existing ones through Pareto frontier analysis. For an easy query of the discovered high-performing polyimides, we also create an online platform https://polyimide-explorer.herokuapp.com/ that embeds the developed ML model with interactive visualization. Furthermore, we validate the ML predictions through all-atom MD simulations and examine their synthesizability. The MD simulations are in good agreement with the ML predictions and the three novel polyimides are predicted to be easy to synthesize via Schuffenhauer’s synthetic accessibility score. Following the proposed ML guidance, we successfully synthesized a novel polyimide and the experimentally obtained high glass transition/thermal decomposition temperature demonstrated its excellent thermal stability. Here our study demonstrates an efficient way to expedite the discovery of novel polymers using ML prediction and MD validation. The high-throughput screening of a large computational dataset can serve as a general approach for new material discovery in other polymeric material exploration problems, such as organic photovoltaics, polymer membranes, and dielectrics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Ultralow platinum loading for redox-flow battery by electrospinning the electrocatalyst and the ionomer in core-shell fibers

Hydrogen Bromine Redox Flow Batteries (HBRFB) are promising candidates for large scale energy storage, having an excellent balance of system, inexpensive and abundant electrolytes, high power density and near zero kinetic limitations. However, they suffer from corrosion of the hydrogen electrode due to bromine species crossover, which requires a high loading of precious group metal (PGM) electrocatalyst. Herein, a standard catalyst has been used in an electrospun (ES) fiber mat electrode, allowing for a significant (six-fold) reduction in platinum loading from 0.3 mg Pt /cm 2 down to 0.05 mg Pt /cm 2 . At this very low loading, the electrospun electrode attained an impressive specific power of 11.5W/mg Pt , and exhibited excellent durability, with constant power output for 140 charge/discharge cycles. Further, the excellent performance of the electrospun hydrogen electrode is attribute to its unique core-shell nanofiber structure, which improves the stability of the catalyst by preventing bromide species from reaching the catalyst surface.

25 ENERGY STORAGE↗
DOE OSTI2020

Freestanding self-assembled sulfonated pentablock terpolymer membranes for high flux pervaporation desalination

Pervaporation desalination has several advantages over competing desalination technologies, most notably an ability to select for or against volatile organic compounds and the ability to process high salinity feeds at a low transmembrane pressure. Pervaporation has not been commercialized for desalination applications because of its energy intensity. However, emerging processes such as hydraulic fracturing produce high total dissolved solids (>30-45 g/L) byproduct streams that exceed the operational limits of traditional reverse osmosis and could be treated by pervaporation. Here, we demonstrate free-standing pervaporation membranes with excellent permeance and high salt removal based on a partially sulfonated pentablock terpolymer with the tradename Nexar™. Pervaporation membranes were easily cast from this material with desalination performances comparable or superior to commercially available membranes. We found that the polymer degree of sulfonation and casting solvent polarity had a significant impact on the membranes’ water uptake but only a modest impact on the pervaporation desalination performance. Membranes with a degree of sulfonation of 52% (2.0 meq g –1 IEC) and a casting solution composed of 50 wt% n-propanol and 50 wt% toluene achieved a water flux of 3.32 kg m -2 h -1 (permeance 135 kg m -2 h -1 bar -1 ) with 99.5% salt removal in pervaporation from a 32 g/L –1 sodium chloride feed solution at room temperature. We demonstrated that dense, non-porous NexarTM pervaporation membrane permeance and salt separation performance were superior to commercial pervaporation membranes and equivalent to commercial membrane distillation membranes, which have much larger pores. Here, this study demonstrates that commercially available sulfonated pentablock terpolymers are excellent membranes for pervaporation desalination because of their ease of casting and excellent performance.

42 ENGINEERING↗