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At least 343 records · Page 19

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NASA NTRSDate not supplied

Application of Advanced Earth Observations and Model Simulations to Improve Air Quality Monitoring in the Hindu-Kush-Himalayan Region

Air pollution is a serious environmental health concern in the Hindu Kush Himalayan (HKH) region of south-central Asia, as rapid industrialization and population growth have led to increased anthropogenic emissions from transportation, residential, industrial, energy, and biomass burning sources. Natural emissions from dust and forest fires are additional sources of air pollutants that can exacerbate air quality in the region. The combination of the complex pollutant mixtures and atmospherically stable weather conditions during the winter monsoon can visibility reductions and hazardous air quality from persistent haze episodes. The Kathmandu Valley is especially vulnerable to extreme haze issues due to the surrounding mountains that restrict air movement and retains pollutants in the atmosphere. This study uses state-of-the-art satellite observations and modeling capabilities in conjunction with ground-based networks to provide a comprehensive data toolkit for advancing air quality monitoring and forecasting decisions in the HKH region. The toolkit includes new generation satellite observations from the TROPOspheric Monitoring Instrument (TROPOMI), Geostationary Environment Monitoring Spectrometer (GEMS), and Advanced Meteorological Imager, which provide high spatiotemporal information on NO2, HCHO, SO2, O3, and aerosol optical depth (AOD). Particulate matter with diameters less than 2.5 micrometers (PM2.5) are derived from the satellite-retrieved AOD using ground-based observations and forecast model data. The satellite observations are also used to initialize and constrain forecast model systems designed for the HKH region. This talk will highlight the performance of the air quality toolkit for enhancing decision-making processes during exceptional air quality events in the region. Note: Presentation includes additional attachment of full presentation with sound and animation (best when viewed as slide show) with runtime of 15 min 32 secs

Aaron Naeger↗

NASA NTRS1995

Affordable Fiber-Reinforced Ceramic Composites Win 1995 R and D 100 Award

Affordable fiber-reinforced ceramic matrix composites (AFReCC) with high strength and toughness, good thermal conductivity, thermal shock resistance, and oxidation resistance are needed for high-temperature structural applications. AFReCC materials will have various applications in advanced high-efficiency and high-performance engines: that is, the High Speed Civil Transport (HSCT), space propulsion components, and land-based systems. For example, silicon-carbide-fiber-reinforced silicon carbide matrix composites show promise for meeting the criteria of high strength, thermal conductivity, and toughness required for the HSCT combustor liner. AFReCC received R&D Magazine's prestigious R&D 100 Award in 1995. The fabrication process for these composites has three steps. In the first step, fiber preforms are made and chemical vapor infiltration is used to apply the desired interface coating on the fibers. This step also rigidizes the preform. The second step consists of resin infiltration, which after pyrolysis, yields an interconnected network of porous carbon as the matrix. In the final step of the process, the carbon-containing preform is infiltrated with molten silicon or silicon alloys in a furnace. This converts the carbon to silicon carbide leaving as little as 5 percent residual free silicon or refractory disilicide phase. This process is suitable for any type of small-diameter fiber (e.g., carbon, alumina, or silicon carbide) woven into a two- or three-dimensional architecture. This processing approach leads to dense composites where matrix microstructure and composition can be tailored for optimum properties. It has much lower processing cost (less than 50 percent) in comparison to other approaches to fabricating silicon-carbide-based composites. The photograph shows the various AFReCC components. Thermomechanical and thermochemical characterization of these composites under the hostile environments that will be encountered in engine applications is underway.

Source record↗

DOE OSTI2017

Quantification of sauter mean diameter in diesel sprays using scattering-absorption extinction measurements

Quantitative measurements of the primary breakup process in diesel sprays are lacking due to a range of experimental and diagnostic challenges, including: high droplet number density environments, very small characteristic drop size scales (~1-10 μm), and high characteristic velocities in the primary breakup region (~600 m/s). Due to these challenges, existing measurement techniques have failed to resolve a sufficient range of the temporal and spatial scales involved and much remains unknown about the primary atomization process in practical diesel sprays. To gain a better insight into this process, we have developed a joint visible and x-ray extinction measurement technique to quantify axial and radial distributions of the path-integrated Sauter Mean Diameter (SMD) and Liquid Volume Fraction (LVF) for diesel-like sprays. This technique enables measurement of the SMD in regions of moderate droplet number density, enabling construction of the temporal history of drop size development within practical diesel sprays. The experimental campaign was conducted jointly at the Georgia Institute of Technology and Argonne National Laboratory using the Engine Combustion Network “Spray D” injector. X-ray radiography liquid absorption measurements, conducted at the Advanced Photon Source at Argonne, quantify the liquid-fuel mass and volume distribution in the spray. Diffused back-illumination liquid scattering measurements were conducted at Georgia Tech to quantify the optical thickness throughout the spray. By application of Mie-scatter equations, the ratio of the absorption and scattering extinction measurements is demonstrated to yield solutions for the SMD. This work introduces the newly developed scattering-absorption measurement technique and highlights the important considerations that must be taken into account when jointly processing these measurements to extract the SMD. These considerations include co-alignment of measurements taken at different institutions, identification of viable regions where the measurement ratio can be accurately interpreted, and uncertainty analysis in the measurement ratio and resulting SMD. Because the measurement technique provides the spatial history of the SMD development, it is expected to be especially informative to the diesel spray modeling community. Results from this work will aid in understanding the effect of ambient densities and injection pressures on primary breakup and help assess the appropriateness of spray submodels for engine computational fluid dynamics codes.

33 ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2024

Interconnected Nanoporous Polysulfone by the Self-Assembly of Randomly Linked Copolymer Networks and Linear Multiblocks

Porous materials have attracted considerable attention due to their versatile applications, especially in water purification. Interconnected nanoporous structures are distinguished by their high degree of porosity and resistance to clogging, as well as their insensitivity to nanostructural orientation. Previous works on randomly linked copolymer systems have shown that they can effectively produce disordered cocontinuous nanostructures, which upon removal of one component yield interconnected nanoporous materials. However, the cocontinuous nanomaterials previously developed using polystyrene (PS) and poly(d,l-lactic acid) (PLA) strands, and the resulting interconnected nanoporous PS monoliths, were far too brittle to enable practical use as membranes. Here, we study the self-assembly of randomly linked copolymer networks prepared using blocks of the engineering polymer polysulfone (PSU). A wide cocontinuous regime (spanning 40 wt %) was found for randomly end-linked copolymer networks (RECNs) constructed from PSU and PLA strands, via a combination of mechanical testing, gravimetry, small-angle X-ray scattering, and scanning electron microscopy. The PSU/PLA cocontinuous nanomaterial with symmetric composition showed 2.4 times higher Young’s modulus and ~100 times greater toughness than the corresponding PS/PLA sample. The interconnected nanoporous PSU fabricated after etching of PLA even exhibited 1.6 times greater toughness than PS/PLA prior to PLA removal. To facilitate the production of thin films of cocontinuous nanomaterials, we applied solution-processable randomly linked linear PSU/PLA multiblock polymers onto ultrafiltration membranes. Here, the interconnected nanoporous PSU thin film generated by etching PLA was found to effectively reject 50 nm diameter particles without significantly compromising permeability. This discovery presents a valuable addition to the existing techniques used to fabricate PSU membranes. In contrast to traditional methods, which are sensitive to processing conditions, produce a wide range of pore sizes, and offer limited adjustability of pore size, the current technique is anticipated to enable interconnected PSU membranes with more uniform and tailorable porosity.

36 MATERIALS SCIENCE↗

DOE OSTI2016

Landau level splitting in nitrogen-seeded epitaxial graphene

We present a new form of semiconducting graphene grown on C-face silicon carbide, SiC(0001), seeded with a sub-monolayer of nitrogen. This graphene exhibits a gap of 0.3-0.7 eV from the Fermi level to the valence band dependent on lm thickness as measured via angle resolved photo-emission spectroscopy (ARPES). Scanning tunneling microscopy (STM) images imply that the bandgap may be the result of strain-induced confinement. STM indicates that much of the graphene consists of wide at hexagonal plateaus, 8-20 nm2 on average, surrounded by both smooth and disordered folds of length scales from 0.5-2 nm tall, 1-4 nm thick, and 1-20 nm long. The remainder of the surface is covered in smooth or disordered ripples and folds intermixed. Scanning tunneling spectroscopy (STS) measurements on all features show peaks suggestive of Landau levels, and have been analyzed to give pseudo-magnetic field magnitudes. The magnetic lengths associated with these fields are less than the average plateau diameter but comparable to typical fold widths. We consider a growth process whereby the graphene grows pinned to the substrate by the interface nitrogen. The graphene experiences compressive strain as a result of both this pinning as well as competing thermal expansion forces between the substrate and lm. As a result, graphene on nitrogen-seeded SiC has a more concentrated network of strained ripples and folds than seen on C-face SiC graphene without nitrogen.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Circular Reprocessing of Thermoset Polyurethane Foams

Thermoset polyurethane (PU) foams are widely used in industrial applications, but they cannot be recycled by conventional melt reprocessing because of their cross-linked structures. The introduction of carbamate exchange catalysts converts thermoset PU into covalent adaptable networks (CANs), which are amenable to reprocessing at elevated temperatures. However, this approach has produced solid PU films, which have fewer uses and lower commercial demand. In this work, simultaneous reprocessing and refoaming of thermoset PU foams is demonstrated by leveraging the melt-processability of PU CANs and allowing cell growth by gas generation in a twin-screw extruder. The optimal operating temperature of the refoaming process is determined through chemical, thermal, and structural analysis of PU foam extrudates. The foam-to-foam extrusion process produces controllable, continuous, and uniform foam structures, as characterized by cell diameter and cell number density. Low-density PU foams are obtained through a process simulating injection molding. The compression properties of reprocessed PU foam are compared with as-synthesized PU foam to demonstrate efficacy of the refoaming processes. These results demonstrate that PU foams can be prepared through recycling while maintaining microstructural and chemical integrity. In the future, this strategy may be applied to thermoset PU foams of various chemical compositions and shows promise for scalability.

36 MATERIALS SCIENCE↗

DOE OSTI2026

CHESS 2025: Field-collected vegetation attributes and site photos

This dataset represents field observations of vegetation samples collected as part of the Colorado Headwaters Ecological Spectroscopy Study (CHESS) during June and July of 2025. Samples were collected in the field using tablet computers and digital forms, with target data differing by sample type (individual trees, individual shrubs, or 1-meter square plots of meadow and subshrub vegetation). Field samples were collected within 72 hours of airborne data collection using the National Ecological Observatory Network’s Aerial Observation Platform (NEON AOP). The NEON AOP collected waveform LiDAR (Light Detection and Ranging) and imaging spectrometer data in 426 spectral bands from the visible to shortwave infrared. Remote sensing data for the project is available on ESS-DIVE (DOI and citation to be added upon publication). Field data collected included canopy height and per-species horizontal proportional cover for meadow plots, species identity and height information for shrubs, as well as species identity, height, diameter at breast height, and health assessment information for trees. Photos of the focal site and surrounding landscape were taken for all sampling sites and are included in this archive. Green leaves or needles were collected for plant trait and foliar chemistry analysis. This data is archived separately (DOI and citation to be added upon publication). High-precision geospatial data for each sample (crown perimeter polygons for trees and shrubs, plot boundaries for meadow plots) is available here (Henderson et al., 2026). Field and remote sensing protocols largely followed those of a previous field and airborne imaging campaign performed in 2018 (described in Chadwick et al. 2020). Field data from the 2018 campaign can be found here (Chadwick et al., 2020 doi:10.15485/1618130). Because different field measurements were taken for meadow, shrub, and tree sites, data from these three sample types are archived as separate tables (chess_meadow_site_cleaned.csv, chess_shrub_site_cleaned.csv, chess_tree_site_cleaned.csv). Meadow proportional cover data is stored in a separate table (chess_meadow_cover_cleaned.csv). Taxonomy was treated identically between sample types, and the dataset shares a common set of voucher specimens (chess_voucher_IDs_cleaned.csv), as well as a single species list (chess_species_list_cleaned.csv). All taxonomic determinations were performed to the species level, and adhere to the Global Biodiversity Information Facility (GBIF) backbone taxonomy as of January 10th, 2026 (GBIF Secretariat 2023). CHESS Project Description: The Colorado Headwaters Ecological Spectroscopy Study (CHESS) comprised a multi-week airborne remote sensing and field observation campaign in the Upper Gunnison Basin, Colorado, conducted in June and July of 2025. Airborne remote sensing was conducted by the National Ecological Observatory Network Airborne Observation Platform (NEON AOP), concurrent with a field campaign run by the Rocky Mountain Biological Laboratory (RMBL), the Lawrence Berkeley National Laboratory (LBNL) and SLAC National Accelerator Laboratory Watershed Function Science Focus Area (SFA), and NASA-JPL (Jet Propulsion Laboratory) Earth Surface Mineral Dust Source Investigation (EMIT) program. Between June 10 and July 18, 2025, the NEON AOP flight team collected high-resolution aerial imaging spectroscopy and Light Detection and Ranging (LiDAR) data over three domains: the Upper East River (CRBU), Almont Triangle (ALMO), and the Upper Taylor Basin (UPTA). In coordination with the flights, a field campaign acquired ground-truth observations, including observations of vegetation composition, foliar traits, forest demography, and subsurface properties in 18 core sampling areas within the domains. Additional surface water observations were taken at over 380 point locations. All CHESS campaign datasets can be found within the CHESS ESS-DIVE data portal: https://data.ess-dive.lbl.gov/portals/chess. Funding Acknowledgment: Field and remote-sensing data acquisition was performed under a grant from the National Aeronautics and Space Administration (80NSSC24K1005). This work was also supported by the Watershed Function Science Focus Area at Lawrence Berkeley National Laboratory funded by the US Department of Energy, Office of Science, Biological and Environmental Research under Contract No. DE-AC02-05CH11231.

2018 NEON and 2025 CHESS Campaigns↗

NASA NTRS1984

RF characteristics of the hoop column antenna for the land mobile satellite system mission

A communication system using a satellite with a 118 meter diameter quad aperture antenna to provide telephone service to mobile users remotely located from the large metropolitan areas where the telephone companies are presently implementing their cellular system is described. In this system, which is compatible with the cellular system, the mobile user communicates with the satellite at UHF frequencies. The satellite connects him at S-Band, to the existing telephone network via a base station. The results of the RF definition work for the quad aperture antenna are presented. The elements of the study requirements for the LMSS are summarized, followed by a beam topology plan which satisfies the mission requirements with a practical and realiable configuration. The geometry of the UHF antenna and its radiation characteristics are defined. The various feed alternatives, and the S-band aperture are described.

Foldes, P.↗

DOE OSTI2016

Pore-scale and Continuum Simulations of Solute Transport Micromodel Benchmark Experiments

Four sets of micromodel nonreactive solute transport experiments were conducted with flow velocity, grain diameter, pore-aspect ratio, and flow focusing heterogeneity as the variables. The data sets were offered to pore-scale modeling groups to test their simulators. Each set consisted of two learning experiments, for which all results was made available, and a challenge experiment, for which only the experimental description and base input parameters were provided. The experimental results showed a nonlinear dependence of the dispersion coefficient on the Peclet number, a negligible effect of the pore-aspect ratio on transverse mixing, and considerably enhanced mixing due to flow focusing. Five pore-scale models and one continuum-scale model were used to simulate the experiments. Of the pore-scale models, two used a pore-network (PN) method, two others are based on a lattice-Boltzmann (LB) approach, and one employed a computational fluid dynamics (CFD) technique. The learning experiments were used by the PN models to modify the standard perfect mixing approach in pore bodies into approaches to simulate the observed incomplete mixing. The LB and CFD models used these experiments to appropriately discretize the grid representations. The continuum model use published non-linear relations between transverse dispersion coefficients and Peclet numbers to compute the required dispersivity input values. Comparisons between experimental and numerical results for the four challenge experiments show that all pore-scale models were all able to satisfactorily simulate the experiments. The continuum model underestimated the required dispersivity values and, resulting in less dispersion. The PN models were able to complete the simulations in a few minutes, whereas the direct models needed up to several days on supercomputers to resolve the more complex problems.

benchmark↗

DOE OSTI2025

Nanotubes Growth by Self-Assembly of DNA Strands at Room Temperature

Artificial biomolecular nanotubes are a promising approach to building materials mimicking the capacity of the cellular cytoskeleton to grow and self-organize dynamically. Nucleic acid nanotechnology has demonstrated a variety of self-assembling nanotubes with programmable, robust features and morphological similarities to actual cytoskeleton components. However, their production typically requires thermal annealing, which not only poses a general constraint on their potential applications but is also incompatible with physiological conditions. Here, we demonstrate that DNA nanotubes can self-assemble from a simple mixture of five short DNA strands at constant room temperature, growing for extended periods of time in bulk conditions as well as under confinement. Assembly is achieved using a monovalent salt buffer, which ensures a faithful nanoscale arrangement and avoids nanotube aggregation. We observe the formation of individual nanotubes up to 20 days with a diameter of 22 ± 4 nm and length of several tens of micrometers. We finally encapsulate the strands in microsized compartments, such as water-in-oil microdroplets and giant unilamellar vesicles serving as simple cell models. Notably, nanotubes not only isothermally self-assemble directly inside the microcompartments but also self-organize into dynamic higher-order structures resembling rings and dynamic networks. Our study provides an advantageous method for in situ assembly of programmable biomolecular scaffolds and materials using synthetic DNA strands without requirements of thermal treatment.

Chemistry↗

DOE OSTI2017

Bio-inspired Murray materials for mass transfer and activity

Both plants and animals possess analogous tissues containing hierarchical networks of pores, with pore size ratios that have evolved to maximize mass transport and rates of reactions. The underlying physical principles of this optimized hierarchical design are embodied in Murray’s law. However, we are yet to realize the benefit of mimicking nature’s Murray networks in synthetic materials due to the challenges in fabricating vascularized structures. Here we emulate optimum natural systems following Murray’s law using a bottom-up approach. Such bio-inspired materials, whose pore sizes decrease across multiple scales and finally terminate in size-invariant units like plant stems, leaf veins and vascular and respiratory systems provide hierarchical branching and precise diameter ratios for connecting multi-scale pores from macro to micro levels. Our Murray material mimics enable highly enhanced mass exchange and transfer in liquid–solid, gas–solid and electrochemical reactions and exhibit enhanced performance in photocatalysis, gas sensing and as Li-ion battery electrodes.

36 MATERIALS SCIENCE↗

NASA NTRS2000

The Structure of Ice Nanoclusters: Implications for Interstellar Ice Grains

Crystalline ice nanoclusters and thin-films of pure and impure water ice were deposited and studied in order to evaluate the extent to which surface-related effects control bulk properties. In pure water ice nanoclusters and thin-films of impure water ice, the cubic to hexagonal phase transformation occurs at lower temperatures than in thin-film deposits of pure water ice. In laboratory-grown crystalline ice nanoclusters, approx. 20 nm diameter, a significant proportion of water molecules exists in surface and near-surface environments which have an amorphous or nearly amorphous character. These disordered regions, which are highly reactive, serve to promote transformations or reactions which would otherwise be kinetically hindered. Likewise, dilute impurities such as methanol, sequestered to the surface of thin-films on crystallization, introduce defects into the ice network, thereby allowing sluggish structural transitions to proceed. These structural effects, which are surface phenomena, are believed to play an important role in promoting molecular reactions known to occur within interstellar ice grains in cold molecular clouds, where the first organic compounds are formed.

Delzeit, L.↗

NASA NTRS2006

Lower-cost architectures for large arays of small antennas

Future plans for NASA's Deep Space Network (DSN) call for the construction of arrays of small antennas to compliment and eventually replace the existing network of large single antennas. The motivation for this transformation is the need to support much higher downlink data rates in the future, along with the realization that the most cost-effective way to do this is though a large increase in total collecting area on the ground. As currently designed, the DSN arrays will consist of approximately four hundred 12-m diameter antennas at each of three longitudes, operating at X and Ka bands (8 and 32 GHz).

small antennas↗

NASA NTRSDate not supplied

Understanding Thermal Transport in Polymer –Silver Nanowire Composites

Understanding thermal transport across filler-polymer interfaces and filler-filler contacts within polymer composites is of great importance for better thermal design of the composites that are widely used in high-performance heat exchangers, energy storage devices, and flexible electronics. Over the past several decades, considerable progress has been made in improving the thermal conductivity of polymer composites, but several key questions concerning the influence of interfacial thermal resistance, or Kapitza resistance, still remain. Firstly, the thermal properties of these composites are highly dependent on thermal transport through the filler network and its contacts. For metallic nanofillers, the thermal conductivity is often estimated using the Wiedemann-Franz law based on electrical conductivity; however, it remains a question whether the Wiedemann-Franz law still holds at nanoscale contacts. Through investigation of silver nanowires of varying sizes, we were able to demonstrate that the Lorenz number for silver nanowire increases with decreasing nanowire diameter. Examination of the corresponding electrical and thermal conductivities indicate that these changes are due to that the relative contribution of phonons becomes more significant as a result of elastic stiffening. Furthermore, we show that for silver nanowires, the contact thermal resistance is ~8 times lower than that of multi-walled carbon nanotube (MWCNT) of similar diameters. Additionally, through systematic studies of electrospun polymer-silver nanowire composite nanofibers, we investigated the impact of interface morphology on the thermal conductivity enhancement of the composite system and probed the value of the Kapitza resistance for individual polymer-filler interfaces. For polymer nanofibers containing continuous, single silver nanowires, the thermal conductivity increases linearly with increasing volume fraction of silver, which is consistent with the prediction of percolation theory for samples above the percolation limit. By comparing this linear trend to the measured thermal conductivities of composite nanofibers with more complex structures, we were able to determine the resistance associated with any additional polymer-filler boundaries. In doing so we find that the thermal boundary resistance for polyvinylpyrrolidone (PVP)–silver interfaces is significantly lower than that of comparable polymer-MWCNT composite systems.Together our studies provide new insights into thermal transport in polymer nanocomposites and should help facilitate the design of high performance polymeric thermal interface material.

Thermal transport↗

NASA NTRSDate not supplied

Understanding Thermal Transport in Polymer - Silver Nanowire Composites

Understanding thermal transport across filler-polymer interfaces and filler-filler contacts within polymer composites is of great importance for better thermal design of the composites that are widely used in high-performance heat exchangers, energy storage devices, and flexible electronics. Over the past several decades, considerable progress has been made in improving the thermal conductivity of polymer composites, but several key questions concerning the influence of interfacial thermal resistance, or Kapitza resistance, still remain. Firstly, the thermal properties of these composites are highly dependent on thermal transport through the filler network and its contacts. For metallic nanofillers, the thermal conductivity is often estimated using the Wiedemann-Franz law based on electrical conductivity; however, it remains a question whether the Wiedemann-Franz law still holds at nanoscale contacts. Through investigation of silver nanowires of varying sizes, we were able to demonstrate that the Lorenz number for silver nanowire increases with decreasing nanowire diameter. Examination of the corresponding electrical and thermal conductivities indicate that these changes are due to that the relative contribution of phonons becomes more significant as a result of elastic stiffening. Furthermore, we show that for silver nanowires, the contact thermal resistance is ~8 times lower than that of multi-walled carbon nanotube (MWCNT) of similar diameters. Additionally, through systematic studies of electrospun polymer-silver nanowire composite nanofibers, we investigated the impact of interface morphology on the thermal conductivity enhancement of the composite system and probed the value of the Kapitza resistance for individual polymer-filler interfaces. For polymer nanofibers containing continuous, single silver nanowires, the thermal conductivity increases linearly with increasing volume fraction of silver, which is consistent with the prediction of percolation theory for samples above the percolation limit. By comparing this linear trend to the measured thermal conductivities of composite nanofibers with more complex structures, we were able to determine the resistance associated with any additional polymer-filler boundaries. In doing so we find that the thermal boundary resistance for polyvinylpyrrolidone (PVP)–silver interfaces is significantly lower than that of comparable polymer-MWCNT composite systems. Together our studies provide new insights into thermal transport in polymer nanocomposites and should help facilitate the design of high performance polymeric thermal interface material.

Matthew L. Fitzgerald↗

NASA NTRSDate not supplied

Natural Fiber Simulations and Analysis for Composites

As the U.S. government and the aviation industry strive to achieve net-zero carbon emissions by 2050, the Sustainable Manufacturing of Aircraft (SUMAC) project, supported by the Convergent Aeronautics Solutions (CAS) program of the National Aeronautics and Space Administration (NASA), aims to develop sustainably derived thermoplastic composites and manufacturing technologies for future aviation. A multidisciplinary team of experts drives this initiative through a collective effort. The team’s key focus areas are sustainably derived thermoplastic resins, natural fiber reinforcement, composite manufacturing, structural health monitoring, computational materials modeling, and systems analysis. This presentation will give an overview of the SUMAC project. Fiber-scale microscopy analysis characterized fiber cross sections finding that hemp and flax fibers are very deformable and non-circular (circularities of 0.2 were observed), and diameters range from submicron to 20 μm. Fiber shapes range from flattened, with aspect ratios Rlong/Rshort up to 5, to round, Rlong/Rshort =1. And Fiber core perimeters, which likely drives deformability, were calculated Pcore=7 μm. Explicit-fiber yarn simulations, parameterized from single-fiber measurements, resolved and identified slack as a cause for yarn strain-hardening tensile behavior. The bonded network model of PLA, PHA and PA11 resins captures tensile behavior, and can model an infused weave. Computational models of the weave unit cells matched the pattern (including plain, twill and triaxial braid), yarn ply (1to 2), and yarn twist from optical microscopy.

thermoplastic↗

NASA NTRSDate not supplied

Natural Fiber Simulations and Analysis for Composites

thermoplastic↗

DOE OSTI2015

Water around fullerene shape amphiphiles: A molecular dynamics simulation study of hydrophobic hydration

Fullerene C{sub 60} sub-colloidal particle with diameter ∼1 nm represents a boundary case between small and large hydrophobic solutes on the length scale of hydrophobic hydration. In the present paper, a molecular dynamics simulation is performed to investigate this complex phenomenon for bare C{sub 60} fullerene and its amphiphilic/charged derivatives, so called shape amphiphiles. Since most of the unique properties of water originate from the pattern of hydrogen bond network and its dynamics, spatial, and orientational aspects of water in solvation shells around the solute surface having hydrophilic and hydrophobic regions are analyzed. Dynamical properties such as translational-rotational mobility, reorientational correlation and occupation time correlation functions of water molecules, and diffusion coefficients are also calculated. Slower dynamics of solvent molecules—water retardation—in the vicinity of the solutes is observed. Both the topological properties of hydrogen bond pattern and the “dangling” –OH groups that represent surface defects in water network are monitored. The fraction of such defect structures is increased near the hydrophobic cap of fullerenes. Some “dry” regions of C{sub 60} are observed which can be considered as signatures of surface dewetting. In an effort to provide molecular level insight into the thermodynamics of hydration, the free energy of solvation is determined for a family of fullerene particles using thermodynamic integration technique.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗