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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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
NASA NTRS1998

Galileo Probe Measurements of Thermal and Solar Radiation Fluxes in the Jovian Atmosphere

The Galileo probe net flux radiometer (NFR) measured radiation fluxes in Jupiter's atmosphere from about 0.44 to 14 bars, using five spectral channels to separate solar and thermal components. Onboard calibration results confirm that the NFR responded to radiation approximately as expected. NFR channels also responded to a superimposed thermal perturbation, which can be approximately removed using blind channel measurements and physical constraints. Evidence for the expected NH3 cloud was seen in the spectral character of spin-induced modulations of the direct solar beam signals. These results are consistent with an overlying cloud of small NH3 ice particles (0.5-0.75 microns in radius) of optical depth 1.5-2 at 0.5 microns. Such a cloud would have so little effect on thermal fluxes that NFR thermal channels provide no additional constraints on its properties. However, evidence for heating near 0.45 bar in the NFR thermal channels would seem to require either an additional opacity source beyond this small-particle cloud, implying a heterogeneous-cloud structure to avoid conflicts with solar modulation results, or a change in temperature lapse rate just above the probe measurements. The large thermal flux levels imply water vapor mixing ratios that are only 6% of solar at 10 bars, but possibly increasing with depth, and significantly subsaturated ammonia at pressures less than 3 bars. If deep NH3 mixing ratios at the probe entry site are 3-4 times ground-based inferences, as suggested by probe radio signal attenuation, then only half as much water is needed to match NFR observations. No evidence of a water cloud was seen near the 5-bar level. The 5 microns thermal channel detected the presumed NH4SH cloud base near 1.35 bars. Effects of this cloud were also seen in the solar channel upflux measurements but not in the solar net fluxes, implying that the cloud is a conservative scatterer of sunlight. The minor thermal signature of this cloud is compatible with particle radii near 3 microns, but it cannot rule out smaller particles. Deeper than about 3 bars, solar channels indicate unexpectedly large absorption of sunlight at wavelengths longer than 0.6 microns, which might be due to unaccounted-for absorption by NH3 between 0.65 and 1.5 microns.

Sromovsky, L. A.↗
NASA NTRS1994

Heat dissipation in controlled environment enclosures through the application of water screens

The use of plate glass-water thermal barriers in controlled environment facilities effectively reduces the thermal load within the plant growth chamber. This allows high PPFs to be provided for plant growth and development studies, adequate simulation of daily light integrals, and simulation of peak PPF's. Further, substantial amounts of incandescent lamp supplementation can be used to achieve simulation of daylight R:FR ratios which are needed to ensure adequate stem development in some species. While the focus in this paper is on the use of entire thermal barriers which separate the lighting enclosure from the plant growth chamber, the same principles apply to the use of water jackets for cooling individual lamps (such as can occur with xenon-arc lamps). In this instance, the barrier separating the lamps from the plant chamber can be much simpler (e.g., plexiglass) as the main function of the barrier is to separate the air ventilation of the lamp enclosure from the air system within the plant growth chamber. The main advantage of water as a thermal barrier is the negligible absorption of radiation in the photosynthetically-active and near infrared wavebands. Consequently, plate glass-water barriers typically allow transmission of approximately 90% of radiation in these regions. While ventilated double and triple glazing systems appear to be attractive alternative to water barriers from an operating standpoint, their significant absorption in the biologically-important wavebands (7 - 12%) with each glass layer and longer-wave cut-offs (typically 2500 - 4000 nm) makes them a much less attractive alternative. The data presented here demonstrate clearly that measurement of PPF alone is not an adequate representation of the radiation environment being used in a controlled environment study. The amounts and proportions of long-wave and short-wave radiation in a plant growth chamber are dependent on lamp type, lamp combination, presence of a thermal barrier, the type of thermal barrier between the lamps and the plant growing area and the overall construction and design of the chamber. It is important, therefore, in reporting results of controlled environment studies, to adequately describe both the details of the lighting system used and the characteristics of the radiation produced by that system, so results of different studies can be adequately evaluated and compared.

Warrington, I. J.↗
NASA NTRS1979

Potential for improved silicon ribbon growth through thermal environment control

The Ribbon-to-Ribbon (RTR) process for growth of silicon ribbon is described. This process involves the fabrication of a microcrystalline ribbon of silicon and subsequent grain size enhancement through a laser recrystallization process. The microribbon is obtained from a Thermal Expansion Shear Separation (TESS) process which allows a CVD layer of silicon to be separated from a temporary molybdenum substrate. Efforts to achieve increased solar cell efficiencies and higher area production rates have been problematical. Furnaces, which are necessary for thermal stress control, have been shown to contribute contamination to substrates resulting in degraded efficiencies. Recent results with a new furnace design indicate efficiencies in excess of 9% will be routine. Limitations to area throughput arise due to fundamental linear velocity limitations and width limitations necessary to prevent the occurrence of thermal buckling. Calculations are reported which show the influence of thermal profile on buckling tendencies, and a proposed electron beam technique is considered which promises high throughput with minimal buckling.

Gurtler, R. W.↗
NASA NTRS1978

Solar pond

Shallow pools of liquid to collect low-temperature solar generated thermal energy are described. Narrow elongated trenches, grouped together over a wide area, are lined with a heat-absorbing black liner. The heat-absorbing liquid is kept separate from the thermal energy removing fluid by means such as clear polyethylene material. The covering for the pond may be a fluid or solid. If the covering is a fluid, fire fighting foam, continuously generated, or siloons are used to keep the surface covering clean and insulated. If the thermal energy removing fluid is a gas, a fluid insulation layer contained in a flat polyethlene tubing is used to cover the pond. The side of the tube directed towards the sun is treated to block out ultraviolet radiation and trap in infrared radiation.

Miller, C. G.↗
NASA NTRS1975

Centaur Standard Shroud (CSS) Heated Altitude Jettison Tests

Altitude jettison tests, at a pressure of 20 torr (0.39 psia), were performed on the Centaur Standard Shroud (CSS) in a 100-foot diameter vacuum chamber. These jettison tests were part of a series of flight qualification tests which were performed on the new CSS system in preparation for the Helios and Viking missions. The first two tests subjected the CSS to a thermal cycle which simulated aerodynamic heating during ascent flight and the third test was performed at altitude pressure and in ambient temperature conditions. The purpose of the ambient temperature test was to provide base line data by which the separate machanical and thermal factors that influence jettison performance could be evaluated individually. The CSS was successfully jettisoned in each of the three tests. Also, thermal, stress, and structural deflection data were obtained which verified the analytical predictions of CSS response to flight environmental conditions and performance during jettison. In addition, much important information was obtained on critical CSS-to-payload clearance losses due to shell motions prior to and during jettison. The effectiveness of the separation system was successfully demonstrated at maximum flight temperatures.

Source record↗
NASA NTRSDate not supplied

Thermal Vacuum Testing of the Cryostat Heat Removal System for COSI SMEX

The Cryostat Heat Removal System (CHRS) of the Compton Spectrometer and Imager (COSI) consists of cryocooler, three transport aluminum ammonia Constant Conductance Heat Pipes (CCHP), three radiators with CCHP spreaders and Cryocooler Control Electronics (CCE) attached to a separate radiator. A Thermal Vacuum (TVAC) test was conducted at NASA Goddard Space Flight Center to characterize the integrated COSI CHRS in the flat configuration. This presentation summarizes the measured COSI CHRS performance along with lessons learned.

Pipes↗
NASA NTRS1974

Simulation of lunar carbon chemistry. II - Lunar winds contribution

Simulation experiments, computations, and analysis of glassy agglutinates show that a directly condensed lunar wind vapor phase is strongly depleted in carbon and sulfur compounds and may recrystallize rapidly in the lunar thermal cycle and separate from host crystals. Factors preventing identification of low-energy species implanted from the lunar atmosphere are discussed. Computational results indicate that the implanted lunar winds carbon originates both from the vapor phases injected into the lunar atmosphere during thermal metamorphism of mature lunar soil grains and from direct volatization of impacting micrometeorites. It is suggested that microglass splashes and tiny crystalline grains possibly attached to the surface of coarser grains do not affect the characteristics of solar wind carbon chemistry in the lunar soil.

Bibring, J. P.↗
NASA NTRS1977

Two-layer thermal barrier coating for high temperature components

A simple two-layer plasma-sprayed thermal barrier coating system was developed which has the potential for protecting high temperature air-cooled gas turbine components. Of the initially examined coatings, the most promising system is an Ni-16Cr-6Al-0.6Y (in wt%) bond coating (about 0.005 to 0.010 cm thick) and a ZrO2-12Y2O3 (in wt%) thermal barrier coating (about 0.025 to 0.064 cm thick). This thermal barrier substantially lowered the metal temperature of the air-cooled airfoil. The coating withstood 3200 cycles (80 s at 1280 C surface temperature) and 275 cycles (1 hr at 1490 C surface temperature) without cracking or spalling. No separation of the thermal barrier from the bond coating or the bond coating from the substrate was observed.

Stecura, S.↗
NASA NTRS1976

Two-layer thermal barrier coating for turbine airfoils - furnace and burner rig test results

A simple, two-layer plasma-sprayed thermal barrier coating system was developed which has the potential for protecting high temperature air-cooled gas turbine components. Of those coatings initially examined, the most promising system consisted of a Ni-16Cr-6Al-0.6Y (in wt%) thermal barrier coating (about 0.005 to 0.010 cm thick) and a ZrO2-12Y2O3 (in wt%) thermal barrier coating (about 0.025 to 0.064 cm thick). This thermal barrier substantially lowered the metal temperature of an air-cooled airfoil. The coating withstood 3,200 cycles (80 sec at 1,280 C surface temperature) and 275 cycles (1 hr at 1,490 C surface temperature) without cracking or spalling. No separation of the thermal barrier from the bond coating or the bond coating from the substrate was observed.

Stecura, S.↗
DOE OSTI2022

Estimation of Corn Latent Heat Flux from High Resolution Thermal Imagery

Crop evapotranspiration (ET), which is directly related to latent heat flux, is also a key indicator in determining the water status of crops. In order to estimate the latent heat flux, two-source energy balance (TSEB) models have been developed for thermal imagery from satellite platforms. However, because of the coarse resolution of thermal sensors on the satellite, distinguishing soil and vegetation is difficult which complicates the calculation process and introduces errors in latent heat estimates. In this research, high-resolution thermal datasets (0.05 m) and corresponding RGB datasets (0.03 m) were used for calculating crop latent heat flux using an adapted TSEB model. The RGB datasets were used for supervised classification of soil and vegetation, and the classification results were then used to filter the thermal mosaics to separate vegetation and soil temperatures. The vegetation temperature is used for calculating latent heat flux and the results are validated against the ground reference measurements of latent heat using a handheld porometer. The objective of this research is to introduce a workflow including an adapted TSEB model which is customized for high resolution thermal images from unmanned aircraft systems (UAS) to estimate the latent heat flux of row crops in agricultural fields. Nine dates of data collection in 2018 and 2020 have been evaluated and the root mean square error (RMSE) varies between 16 to 106 W/m2 depending on the days after planting (DAP) and the time of measurement for each day. The results indicate that the workflow introduced here is able to provide estimates of instantaneous latent heat flux (evapotranspiration) measurements for row crops in agricultural fields which will enable people to make reliable decisions related to irrigation scheduling.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2004

Embedded Heaters for Joining or Separating Plastic Parts

A proposed thermal-bonding technique would make it possible to join or separate thermoplastic parts quickly and efficiently. The technique would eliminate the need for conventional welding or for such conventional fastening components as bolted flanges or interlocking hooks. The technique could be particularly useful in the sign industry (in which large quantities of thermoplastics are used) or could be used to join plastic pipes. A thin sheet of a suitable electrically conductive material would be formed to fit between two thermoplastic parts to be joined (see figure). The electrically conductive sheet and the two parts would be put together tightly, then an electrical current would be sent through the conductor to heat the thermoplastic locally. The magnitude of the current and the heating time would be chosen to generate just enough heat to cause the thermoplastic to adhere to both sides of the electrically conductive sheet. Optionally, the electrically conductive sheet could contain many small holes to provide purchase or to increase electrical resistance to facilitate the generation of heat. After thermal bonding, the electrically conductive sheet remains as an integral part of the structure. If necessary, the electrically conductive sheet can be reheated later to separate the joined thermoplastic parts.

Bryant, Melvin A., III↗
DOE OSTI2026

Chemical Recycling of Carbon Fiber-Reinforced Nylon Composites

Nylon-based fiber-reinforced composites are widely used in various sectors due to their strength, durability, and lightweight properties. Despite their widespread use, recycling these composites is difficult due to the inability to separate fibers and thermal instability of nylon at high temperatures. Consequently, most nylon composites are landfilled, leading to significant economic loss. Current fiber recovery methods (i.e., pyrolysis) are energetically inefficient and preclude recovery of the matrix. Dissolution methods, such as using hexafluoroisopropanol (HFIP), allow recovery of polymer and fiber but are economically taxing and require extensive safety infrastructure. Herein we report tailored glycolysis of nylon-6 composites, resulting in separated constituent fibers and nylon-6 oligomers. Deconstruction kinetics reveal nylon’s molecular weight reductions from 32,600 to 2000 g/mol, while SEM and tensile testing confirm recovered fiber integrity. In conclusion, this approach offers a pathway to reclaim high-value materials from nylon composites, providing a strategy for the chemical recycling of fiber-reinforced composites.

Zheng, Jackie [Univ. of Tennessee, Knoxville, TN (↗
DOE OSTI2020

Cylindricity Sensitivity Thermal Model of the AGR-5/6/7 Experiment in the Advanced Test Reactor

The AGR-5/6/7 experiment is currently being irradiated in the Advanced Test Reactor (ATR) at the Idaho National Laboratory and is approximately 70% complete. Several fuel and material irradiation experiments have been planned for the U.S. Department of Energy Advanced Gas Reactor Fuel Development and Qualification Program, which supports the development and qualification of tristructural isotropic (TRISO) coated particle fuel for use in high-temperature gas-cooled reactors. The goals of these experiments are to provide irradiation performance data to support fuel process development, qualify fuel for normal operating conditions, support development of fuel performance models and codes, and provide irradiated fuel and materials for post-irradiation examination and safety testing. Originally planned and named as separate fuel experiments, but subsequently combined into a single test train, AGR-5/6/7 is testing low-enriched uranium oxycarbide TRISO fuel. The AGR-5/6/7 test train has 5 capsules with thermocouples and independent gas control mixtures. Unique to this paper is a sensitivity study concerning the cylindricity of the graphite holders containing the fuel compacts and their eccentricity in relation to the stainless-steel capsule walls. Each capsule has small nubs on the outside used for centering the graphite holder inside the stainless-steel capsule with a small gas gap used to control temperature. Due to machining tolerances of these nubs and vibration wearing the nubs down when the experiment is running in the reactor, the possibility exists that the holder may move around radially. Each capsule is equipped with several thermocouples placed at various radii and depths within each graphite holder. This paper will show the sensitivity of offsetting the graphite holder for various radii in 45-degree increments around the circle with the objective of minimizing the difference between the measured thermocouples and the modeled thermocouple temperatures. Separate gas mixtures of helium/neon are introduced into this gas gap between the holder and capsule wall and changed as necessary to maintain the desired thermocouple temperatures to keep the fuel compacts at constant temperature as the nuclear reactor conditions change. The goal of the sensitivity study is to find a radius and an angle to offset the holder from perfectly centered for each of the five capsules separately. The complex thermal model includes fission heating, gamma heating, radiation heat transfer, and heat transfer via conduction and radiation across the control gaps. Subroutines linked to the thermal model offer an easy method to offset the graphite holder from the capsule walls without remeshing the entire model.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
NASA NTRS2006

New Directions for NASA's Advanced Life Support Program

Advanced Life Support (ALS), an element of Human Systems Research and Technology s (HSRT) Life Support and Habitation Program (LSH), has been NASA s primary sponsor of life support research and technology development for the agency. Over its history, ALS sponsored tasks across a diverse set of institutions, including field centers, colleges and universities, industry, and governmental laboratories, resulting in numerous publications and scientific articles, patents and new technologies, as well as education and training for primary, secondary and graduate students, including minority serving institutions. Prior to the Vision for Space Exploration (VSE) announced on January 14th, 2004 by the President, ALS had been focused on research and technology development for long duration exploration missions, emphasizing closed-loop regenerative systems, including both biological and physicochemical. Taking a robust and flexible approach, ALS focused on capabilities to enable visits to multiple potential destinations beyond low Earth orbit. ALS developed requirements, reference missions, and assumptions upon which to structure and focus its development program. The VSE gave NASA a plan for steady human and robotic space exploration based on specific, achievable goals. Recently, the Exploration Systems Architecture Study (ESAS) was chartered by NASA s Administrator to determine the best exploration architecture and strategy to implement the Vision. The study identified key technologies required to enable and significantly enhance the reference exploration missions and to prioritize near-term and far-term technology investments. This technology assessment resulted in a revised Exploration Systems Mission Directorate (ESMD) technology investment plan. A set of new technology development projects were initiated as part of the plan s implementation, replacing tasks previously initiated under HSRT and its sister program, Exploration Systems Research and Technology (ESRT). The Exploration Life Support (ELS) Project, under the Exploration Technology Development Program, has recently been initiated to perform directed life support technology development in support of Constellation and the Crew Exploration Vehicle (CEV). ELS) has replaced ALS, with several major differences. Thermal Control Systems have been separated into a new stand alone project (Thermal Systems for Exploration Missions). Tasks in Advanced Food Technology have been relocated to the Human Research Program. Tasks in a new discipline area, Habitation Engineering, have been added. Research and technology development for capabilities required for longer duration stays on the Moon and Mars, including bioregenerative system, have been deferred.

Barta, Daniel J.↗
NASA NTRS2000

The X-Ray Core of the Low-Luminosity Radio Galaxy 3C346 and ASCA Spectroscopy to Test BL LAC/Radio Galaxy Unification

Radio galaxies are relatively faint sources for Advanced Spacecraft for Cosmology Astrophysics (ASCA), and so in order to get the best possible results from the observations two things have been necessary, both of which delayed the fast preparation of papers. Firstly, the best possible data screening and background subtraction were necessary to improve the signal-to-noise, and all our several initial analysis trials were discarded in favor of using FTOOLS versions 4.1 and above. Secondly, we found that the ASCA spectra were statistically too poor to discriminate well between non-thermal and thermal models, never mind the mixture of the two which we expected on the basis of our ROSAT spatial separation of components in radio galaxies. This means that in each case we have needed to combine the ASCA spectroscopy with analysis of data from other X-ray or radio observations in order to exploit the ASCA data to the full. Our analysis for 3C 346 has yielded the cleanest final result. This powerful radio galaxy at a redshift of 0.161, lies in a poor cluster, which we have separated well from the dominant X-ray component of unresolved emission using a spatial analysis of archival ROSAT data. We were then able to fix the thermal component in our ASCA spectral analysis, and have found evidence that the unresolved emission varied by 32 +/- 13% over the 18 months between the ROSAT and ASCA observations. The unresolved X-ray emission does not suffer from intrinsic absorption, and we have related it to radio structures on both milliarcsecond scales and the arcsecond scales which Chandra can resolve. The source is a target of a Chandra AO2 proposal which we have recently submitted to follow up on our ASCA (and ROSAT) work. 3C 346's orientation to the line of sight is uncertain. However, the absence of X-ray absorption, and the radio/optical/X-ray colors, when combined with with previous radio evidence that the source is a foreshortened radio galaxy of the FRII class, suggest that the radio jets are seen at an angle to the line of sight of about 30 deg, intermediate between the radio-galaxy and quasar classes. The relatively hard ASCA response has allowed us to place an upper limit of 5.6 x 10(exp 43) ergs/ s on the 2-10 keV luminosity of any central X-ray component absorbed bN, gas which might be obscuring the broad-line emission region. Attached to this report is an almost final draft of a paper which we have prepared for submission to the Astrophysical Journal. Our combined ASCA and ROSAT results for NGC 6251 rule out our previously preferred flat-spectrum model and inverse-Compton interpretation for the source based on ROSAT data alone, but a softer X-ray spectrum and moderate absorption bring all the available data (including our early VLA HI measurements) into consistency, and we are reasonably confident that we understand the processes responsible for the X-ray emission. We have made some more sensitive HI absorption measurements which are currently being analyzed, and our plans are to publish our ASCA analysis in conjunction with the new HI results. The ASCA data for NGC 4261 have been difficult to interpret. A re-analysis of our ROSAT data with a wider range of physical parameters brings the ROSAT and ASCA results into reasonable agreement only if the emission from hot gas dominates more than suggested by our earlier work, which is itself unexpected since the radio core is bright and a large jet-related X-ray component would bring the source into agreement with results for others of its type. However, we have recently received our Chandra A01 data for this source, with the spatial resolution which allows us to separate thermal and non-thermal emission components. Our ASCA results will be re-interpreted once the analysis of our Chandra data is complete. The interpretation of the ASCA data for BL Lac object 3C 371 is ongoing, in conjunction with analysis of archival multifrequency data. Radio galaxies are complex in their X-ray properties, and hindsight has shown that the spatial resolution of ASCA is too poor for a reliable interpretation of the data without drawing on other observations. However, the ASCA spectra have made a useful contribution to the interpretation of these sources, and the groundwork is now there for more sensitive work using Chandra and XMM-Newton.

Worrall, Diana↗
DOE OSTI2022

Structural and thermodynamic evolution of an amorphous SiOC ceramic after swift heavy ion irradiation

Radiation induced structural and energetic changes have been widely studied in crystalline materials, but studied to a much lesser extent in amorphous solids. Using a combination of neutron pair distribution function (PDF) analysis and high temperature oxide melt solution calorimetry, we obtained critical insights into the structural and energetic evolution in a swift heavy ion irradiated amorphous SiOC polymer-derived ceramic. The radiation modified SiOC structure becomes energetically less stable by 24.0±1.6 kJ/mol compared to the unirradiated structure. This destabilization is related to decreased connectivity of the Si-O-C network and destruction of free carbon. In comparison with unirradiated SiOC, the irradiated structure is more likely to become phase separated during subsequent thermal annealing. Here, our study has important implications for evaluating amorphous SiOC ceramic as a possible radiation resistant structure for nuclear applications.

36 MATERIALS SCIENCE↗
DOE OSTI2021

When SLIPS meets TIPS: An endogenous lubricant-infused surface by taking the diluent as the lubricant

Slippery lubricant-infused porous surfaces (SLIPSs) hold great promise in fields requiring adhesion resistance such as self-cleaning, anti-fouling, anti-icing, and anti-scaling. However, their road to practical application is still blocked by the complicated fabrication process and the restricted coating area. To address these challenges, we propose a new concept of endogenous SLIPS in which the porous structure grows from the solution coating of polypropylene/caprylyl methicone undergoing a thermally induced phase separation (TIPS) process. Caprylyl methicone serves as the diluent during TIPS as well as the lubricant in the SLIPS so that the coating can be fabricated in one step and unrestrictedly. Furthermore, the dissolution and phase separation mechanisms have been revealed by molecular dynamic simulation and in situ microscopic observation. Such SLIPSs exhibits impressive sliding property even for sticky and viscous liquids and exhibit extremely low ice adhesion in anti-icing tests.

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

Machine learning prediction on the fractional free volume of polymer membranes

Fractional free volume (FFV) characterizes the microstructural level features of polymers and affects their properties including thermal, mechanical, and separation performance. Experimental measurements and theoretical analyses have been used to quantify the FFV of polymers, but challenges remain because of their limitations. Experimental measurements are laborious and based on semi empirical equations, while Bondi’s group contribution theory involves ambiguities like the determination of van der Waals volume and the choice of factor values in the theoretical equation. To efficiently evaluate the FFV of polymers, this study utilizes high-throughput molecular dynamics (MD) simulations to build a large dataset regarding polymer’s FFV. Based on this large dataset, we further build machine learning (ML) models to establish the composition-structure relation. Inspired by group contribution theory which correlates polymer’s functional groups to FFV, our ML models correlate polymer’s substructures or physico-chemical indexes to FFV. Here, our study first benchmarks the MD simulation protocol to obtain reliable FFV of polymers and then carries out high-throughput MD simulations for more than 6,500 homopolymers and 1,400 polyamides. Such a large and diverse dataset makes the well-trained ML models more generalizable, compared with the group contribution theory. The efficiency of a feed forward neural network model is further demonstrated by applying it to a hypothetical polyimide dataset of more than 8 million chemical structures. The predicted FFVs of hypothetical polyimides are further validated by MD simulations. The obtained FFVs of the 8 million polymers, plus their previously reported gas separation performances, demonstrate the promising capability of ML virtual screening for the discovery of polymer membranes with exceptional permeability/selectivity.

36 MATERIALS SCIENCE↗