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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 703 records · Page 39
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

OFraMP: a fragment-based tool to facilitate the parametrization of large molecules

Abstract An Online tool for Fragment-based Molecule Parametrization (OFraMP) is described. OFraMP is a web application for assigning atomic interaction parameters to large molecules by matching sub-fragments within the target molecule to equivalent sub-fragments within the Automated Topology Builder (ATB, atb.uq.edu.au) database. OFraMP identifies and compares alternative molecular fragments from the ATB database, which contains over 890,000 pre-parameterized molecules, using a novel hierarchical matching procedure. Atoms are considered within the context of an extended local environment (buffer region) with the degree of similarity between an atom in the target molecule and that in the proposed match controlled by varying the size of the buffer region. Adjacent matching atoms are combined into progressively larger matched sub-structures. The user then selects the most appropriate match. OFraMP also allows users to manually alter interaction parameters and automates the submission of missing substructures to the ATB in order to generate parameters for atoms in environments not represented in the existing database. The utility of OFraMP is illustrated using the anti-cancer agent paclitaxel and a dendrimer used in organic semiconductor devices. Graphical abstract OFraMP applied to paclitaxel (ATB ID 35922).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Possibility of an integrated transmission electron microscope: enabling complex in-situ experiments

Abstract Multimodal in-situ experiments are the wave of the future, as this approach will permit multispectral data collection and analysis during real-time nanoscale observation. In contrast, the evolution of technique development in the electron microscopy field has generally trended toward specialization and subsequent bifurcation into more and more niche instruments, creating a challenge for reintegration and backward compatibility for in-situ experiments on state-of-the-art microscopes. We do not believe this to be a requirement in the field; therefore, we propose an adaptive instrument that is designed to allow nearly simultaneous collection of data from aberration-corrected transmission electron microscopy (TEM), probe-corrected scanning transmission electron microscopy, ultrafast TEM, and dynamic TEM with a flexible in-situ testing chamber, where the entire instrument can be modified as future technologies are developed. The value would be to obtain a holistic understanding of the underlying physics and chemistry of the process-structure–property relationships in materials exposed to controlled extreme environments. Such a tool would permit the ability to explore, in-situ, the active reaction mechanisms in a controlled manner emulating those of real-world applications with nanometer and nanosecond resolution. If such a powerful tool is developed, it has the potential to revolutionize our materials understanding of nanoscale mechanisms and transients. Graphical Abstract

36 MATERIALS SCIENCE↗
DOE OSTI2021

Barriers to carriers: faults and recombination in non-stoichiometric perovskite scintillators

Abstract Tuning the efficiency and speed of charge carrier recombination in inorganic scintillators can potentially improve their performance in diverse applications. Recent work suggests that this maybe be achieved via a two-phase scintillator AB that naturally phase separates into A -rich and B -rich domains. In addition, a favorable electronic structure and band-edge alignment such that the charge carriers are confined or are thermodynamically driven to preferentially accumulate in one of the two domains, might lead to an improved radiative recombination rate. Here, we use density functional theory computations and ab initio molecular dynamics (AIMD), including non-adiabatic molecular dynamics (NAMD) simulations, to examine an alternative phase structure and its potential impact on recombination. Using a model perovskite SrTiO $$_3$$ 3 system with one-, two- and three-dimensional Ruddlesden–Popper (RP) phases, we demonstrate that RP faults induce band structure changes in the material that can act as barriers to carrier transport. Our AIMD/NAMD simulations indicate competing effects of a lower mean free path (potentially enhancing the desired radiative recombination and overall scintillating efficiency) and faster non-radiative recombination (undesired) due to enhanced electron–phonon coupling in the faulted system. Full exploitation of such a rational design approach would require tuning of the effective scintillation efficiency by varying the perovskite chemistry using appropriate arrangements of RP faults in the bulk material. Finally, other effects, such as the tendency of point defects to segregate at the interface, that might affect the overall performance, are briefly discussed. We expect the basic results found here to apply to other nanostructured scintillators. Graphical Abstract

36 MATERIALS SCIENCE↗
DOE OSTI2022

Time-resolved 3D characterisation of early-age microstructural development of Portland cement

Abstract Time-resolved in-situ synchrotron X-ray microtomography reveals new levels of detail about the chemical and physical processes that take place as Portland cement hardens. The conversion of a fluid paste into a hardened product can be monitored on a sub-minute time-scale, and with sample movement/settlement corrections applied to enable individual particles to be tracked as they react, hydrate, and become interconnected into a single strong monolith. The growth of the strength-giving hydrate phases surrounding cement grains, and of the fluid-filled pore network that surrounds them, is able to be directly viewed at the level of individual cement particles through the application of this tracking protocol. When cement is brought into contact with water, a layer which differs in density from the bulk of the cement grains becomes observable on the grain surfaces during the induction period (during which time the heat evolution from the paste is relatively low). As hydration continues, reaction products grow both from particle surfaces into the initially fluid-filled region, and also into the space originally occupied by the cement particles, forming a density gradient within the microstructure. As the reaction accelerates and larger volumes of solid phases precipitate, the newly-formed solid structure percolates via interconnection of agglomerated low-density outer hydrates, which then densify as hydration continues. This eventually leads to solidification of the structure into a hardened porous matrix. Graphical abstract

36 MATERIALS SCIENCE↗
DOE OSTI2023

Using defects as a ‘fossil record’ to help interpret complex processes during additive manufacturing: as applied to raster-scanned electron beam powder bed additively manufactured Ti–6Al–4V

Abstract Defects in parts produced by additive manufacturing, instead of simply being perceived as deleterious, can act as important sources of information associated with the complex physical processes that occur during materials deposition and subsequent thermal cycles. Indeed, they act as materials-state ‘fossil’ records of the dynamic AM process. The approach of using defects as epoch-like records of prior history has been developed while studying additively manufactured Ti–6Al–4V and has given new insights into processes that may otherwise remain either obscured or unquantified. Analogous to ‘epochs,’ the evolution of these defects often is characterized by physics that span across a temporal length scale. To demonstrate this approach, a broad range of analyses including optical and electron microscopy, X-ray computed tomography, energy-dispersive spectroscopy, and electron backscatter diffraction have been used to characterize a raster-scanned electron beam Ti–6Al–4V sample. These analysis techniques provide key characteristics of defects such as their morphology, location within the part, complex compositional fields interacting with the defects, and structures on the free surfaces of defects. Observed defects have been classified as banding, spherical porosity, and lack of fusion. Banding is directly related to preferential evaporation of Al, which has an influence on mechanical properties. Lack-of-fusion defects can be used to understand columnar grain growth, fluid flow of melt pools, humping, and spattering events. Graphical abstract

36 MATERIALS SCIENCE↗
DOE OSTI2024

Block copolymer-mediated synthesis of TiO2/RuO2 nanocomposite for efficient oxygen evolution reaction

Abstract An amphiphilic block copolymer, poly (styrene-2-polyvinyl pyridine-ethylene oxide), was used as a structure-directing and stabilizing agent to synthesize TiO 2 /RuO 2 nanocomposite. The strong interaction of polymers with metal precursors led to formation of a porous heterointerface of TiO 2 /RuO 2 . It acted as a bridge for electron transport, which can accelerate the water splitting reaction. Scanning electron microscopy, energy-dispersive X -ray spectroscopy, transmission electron microscopy, and X -ray diffraction analysis of TiO 2 /RuO 2 samples revealed successful fabrication of TiO 2 /RuO 2 nanocomposites. The TiO 2 /RuO 2 nanocomposites were used to measure electrochemical water splitting in three-electrode systems in 0.1-M KOH. Electrochemical activities unveil that TiO 2 /RuO 2 -150 nanocomposites displayed superior oxygen evolution reaction activity, having a low overpotential of 260 mV with a Tafel slope of 80 mVdec −1 . Graphical abstract

36 MATERIALS SCIENCE↗
DOE OSTI2015

Synthesis and Structural Features of [4,4'-Diisopropoxyester-2,2'-bipyridine], [Dichloro(4,4'-diisopropoxyester-2,2'-bi-pyridine)-platinum(ii)] and Its Dichloromethane Solvated Pseudo-Polymorph: Versatile Supramolecular Interactions

We report that the organic ligand 4,4'-diisopropoxyester-2,2'-bipyridine, C 18 H 20 N 2 O 4 (1), crystallizes in the triclinic crystal system P-1 and the molecule occupies a special position in the unit cell. In the crystal, molecules form stacks with partial overlapping of the pyridine rings. The Pt(II) dichloro complex of 1 crystallizes from a mixture of ethanol/hexane and from dichloromethane to form orange and yellow crystals, respectively. The orange non-solvated crystals of the (bipyridine)(dichloro)platinum(II) complex C 18 H 20 N 2 O 4 PtCl 2 (2) crystallize in the triclinic crystal system P-1 as well with two independent molecules in the unit cell. In the crystal packing, molecules form two types of dimers with Pt1 ··· Pt1A and Pt2···Pt2A distances of 3.478 and 5.186 angstrom respectively. The yellow crystals, as a solvated pseudo-polymorph C 18 H 20 N 2 O 4 PtCl 2 ·1.5 CH 2 Cl 2 (3) also crystallize in the triclinic crystal system P-1 with two independent molecules in the unit cell. In the crystal packing, molecules form Pt2 ···Pt1 ···Pt1A ···Pt2A intermolecular contacts with alternating distances 3.501 and 3.431 angstrom, respectively, forming infinite chains. Graphical Abstract The dichloro(bipyridine)platinum complex, dichloro(4,4'-diisopropoxyester-2,2'-bipyridine)platinum(II), forms single crystals as a stable non-solvated form and a solvated polymorph with dramatically different supramolecular structure and short contacts.

2 '-bipyridine)-platinum(II)] Supramolecular inter↗
DOE OSTI2018

Algorithmic Patterns for $$\mathcal {H}$$-Matrices on Many-Core Processors

In this work, we consider the reformulation of hierarchical ( \(\mathcal {H}\) ) matrix algorithms for many-core processors with a model implementation on graphics processing units (GPUs). \(\mathcal {H}\) matrices approximate specific dense matrices, e.g., from discretized integral equations or kernel ridge regression, leading to log-linear time complexity in dense matrix–vector products. The parallelization of \(\mathcal {H}\) matrix operations on many-core processors is difficult due to the complex nature of the underlying algorithms. While previous algorithmic advances for many-core hardware focused on accelerating existing \(\mathcal {H}\) matrix CPU implementations by many-core processors, we here aim at totally relying on that processor type. As main contribution, we introduce the necessary parallel algorithmic patterns allowing to map the full \(\mathcal {H}\) matrix construction and the fast matrix–vector product to many-core hardware. In this work, crucial ingredients are space filling curves, parallel tree traversal and batching of linear algebra operations. The resulting model GPU implementation hmglib is the, to the best of the authors knowledge, first entirely GPU-based Open Source \(\mathcal {H}\) matrix library of this kind. We investigate application examples as present in kernel ridge regression, Gaussian Process Regression and kernel-based interpolation. In this context, an in-depth performance analysis and a comparative performance study against a standard multi-core CPU \(\mathcal {H}\) matrix library highlights profound speedups of our many-core parallel approach.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Leapfrog Time-Stepping for Hermite Methods

We introduce here Hermite-leapfrog methods for first order linear wave systems. The new Hermite-leapfrog methods pair leapfrog time-stepping with the Hermite methods of Goodrich and co-authors et al. (Math Comput 75(254):595–630, 2006). The new schemes stagger field variables in both time and space and are high-order accurate for equations with smooth solutions and coefficients. We provide a detailed description of the method and demonstrate that the method conserves variable quantities. Higher dimensional versions of the method are constructed via tensor products. Numerical evidence and rigorous analysis in one space dimension establish stability and high-order convergence. Experiments demonstrating efficient implementations on a graphics processing unit are also presented.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

Development of Advanced Geopolymerized Brine Sludge Based Composites

For the first time in the world, geopolymerized brine sludge has been developed as it leads to the formation of enhanced geopolymeric gel which not only helps in further improving the interfacial binding of the conventional geopolymeric matrix using jute and glass fiber as reinforcement but also helps in making the toxic elements non-leachable from the geopolymerized brine sludge due to enhanced geopolymerization reaction taking place in the brine sludge incorporated advance matrix. The advanced geopolymerized matrix is capable of providing improved interfacial binding due to formation of additional C–S–H gel along with Na–S–H gel of conventional geopolymeric matrix in the geopolymeric brine sludge system. The simultaneous presence of desired components and constituents in the single matrix of geo polymeric brine sludge lead to the enhanced homogeneity among the reinforcement and matrix. The geo polymerized brine sludge was further used for making advance composites (AC) using closed mold fabrication system, with hand layup manual technique (a) without any fiber reinforcement, (b) with jute fiber reinforcement (c) and with glass fiber reinforcement of dimensions 12 in. × 12 in. × 6 in. The morphologies of all the three developed AC were examined using SEM and were also tested for their various mechanical properties like tensile strength, flexural strength, impact strength, abrasion resistance. The results indicate that fiber reinforced based AC shows the increase in the mechanical properties as compare to non-fiber reinforced AC. Further, the glass fiber reinforced AC showed better results than jute fiber reinforced AC. This remarkable enhancement is due to the unique properties of fiber in tolerating greater bending and fracture forces than the non reinforced matrix based materials. Graphical Abstract: .

36 MATERIALS SCIENCE↗
DOE OSTI2017

Effect of Monomer Structure on Crystallization and Glass Transition of Flexible Copolyesters

Amorphous flexible (co)polyesters with low glass transition temperature (T{sub g}) are very desirable in impact modification of biodegradable brittle polymers and synthesis of biodegradable elastomers. However, most flexible polyesters and binary copolyesters made from linear diacid(s) and diol(s) are crystalline polymers. In order to investigate the effect of monomer structure on the crystallization and T{sub g} of such copolyesters, novel ternary or multiple flexible copolyesters containing various structural units were designed and synthesized in this study, and characterized with {sup 1}HNMR, GPC, DSC, WAXD, TGA and tensile testing. Introducing aromatic diacid (especially asymmetric one) or short-chain branched diol is favorable to depress copolyester crystallization, and leads to higher T{sub g} at the same time. From easily crystallized to fully amorphous copolyesters with low T{sub g} were successfully synthesized by adopting different combination of structural units. In addition, the existence of aromatic structural unit in copolyesters is helpful to improve their tensile properties. Graphical Abstract: Flexible copolyesters containing various structural units were designed and synthesized. Introducing asymmetric, rigid aromatic or short-chain branched unit is favorable to depress copolyester crystallization, and leads to higher T{sub g} at the same time. Crystalline to fully amorphous copolyesters with low enough T{sub g} have been successfully synthesized by adjusting the structural units. .

36 MATERIALS SCIENCE↗
DOE OSTI2017

A Novel Polyester Fabric Treated with Nanoclay/Nano TiO{sub 2}/PAMAM for Discoloration of Reactive Red 4 from Aqueous Solution Under UVA Irradiation

Here, a commercially available absorbent with a high absorbance capacity (Cloisite{sup ®} 15A) together with the high active nano photocatalyst (AEROXIDE{sup ®} TiO{sub 2} P 25) and polyamidoamine based dendrimer (PAMAM) were immobilized on polyester fabric through simple pad-dry-cure method for removing dye from an aqueous solution. Using three components with good activities toward discoloration expected to produce a substrate with an excellent discoloration capacity. FESEM images with EDX patterns and X-ray diffraction spectra revealed the presence of nanoclay and nano TiO{sub 2} on the surface of the fabric. Discoloration of Reactive Red 4 (RR4) was carried out successfully by addition of a piece of the treated fabric in the dye solution under UVA irradiation. UV–visible spectra of the remaining solutions after discoloration indicated complete discoloration of RR4 solution for several times. The photocatalytic properties of the treated fabric was not changed after consecutive discoloration however the fabric surface was colored due to the presence of nanoclay on the surface acting as the dye absorbent. Graphical Abstract: .

36 MATERIALS SCIENCE↗
DOE OSTI2018

Preparation and Characterization of New Environmental Functional Polymers Based on Vanillin and N-isopropylacrylamide for Post Polymerization

The study aims to synthetize a new functional acrylate monomer from vanillin in one step reaction. The new monomer has called by vanillin acrylate and abbreviated (VA). It was confirmed by chemical methods 1H NMR, 13C, IR and UV indicated logic results. The homopolymer has been prepared by free radical polymerization and characterized chemically and physically, the {sup 1}HNMR and IR have proofed the presence of aldehyde group in the polymer main chain. This monomer was used to synthesize three different molar concentrations of temperature responsive functional polymers with N-isopropylacrylamide via free radical polymerization by AIBN in solution. The {sup 1}H NMR was used for determination of actual mole concentration of each monomer. The aldehyde group in polymers were used as a linker for grafting with primary amine compounds by click reactions to form Schiff’s base imine compounds. The grafted copolymers were also investigated by 1H NMR and IR for structure elucidation. Gel permeation chromatography GPC was used for determination the molecular weight and polydispersity; DSC for glass temperature of solid polymers; XRD for crystallinity. UV–Vis Spectroscopy was used for the determination of phase separation or the lower critical solution temperature (Tc) of polymers solution before and after grafting, not only in deionized water but in pH 5 and pH 11. Graphical Abstract: Synthesis of new functional monomer based on vanillin in one step reaction. Monomer has been successfully polymerized by free radical polymerization using AIBN as initiator. Three different mole ratios (10, 15, 20 mol%) of copolymer with NIPAAm were prepared. All monomers and polymers have been chemically elucidated. The aldehyde functional group used as linker for primary amine compounds, the final products have been characteristics as T, pH dual responsive polymers the phase transition temperature of copolymer before and after grafting was determined by UV.vis Spectroscopy. .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Analysis of Changes in Thermomechanical Properties and Structure of Polyamide Modified with Fly Ash from Biomass Combustion

Study of performance of polyamide with fly ash addition with different contents of filler was carried out. In this article studies were performed: dynamical mechanical properties, thermal properties and structure research. The profiles of changes in the value of storage modulus E′ and tangent of mechanical loss angle tgδ depend on the temperature and frequency of vibrations. The crystallinity degree was examined using DSC methodology whereas the structure was analysed by means of the optical microscope. The increase in the value of storage modulus versus temperature and vibration frequency for the samples with addition of filler and the increase in the crystallinity degree and polymer matrix with reduced addition of fly ash were observed. A reduction in size of the structural components was also found, particularly for the composites with filler content. Graphical Abstract: .

09 BIOMASS FUELS↗
DOE OSTI2018

Preparation and Characterization of Bionanocomposites Based on Benzylated Wheat Straw and Nanoclay

The main goal of this study was to chemically modify the structure of thermoset-like wheat straw using benzylation reaction, change it to thermoplastic material and clarify the precise role of nanoclay on properties of nanocomposites. Thermoplastic benzylated wheat straw (BWS) nanocomposites prepared via solvent casting. The Fourier transform infrared (FTIR) and Nuclear Magnetic Resonance (NMR) spectra confirmed the substitution of H groups with benzyl groups. X-ray diffractometry (XRD) and scanning electron microscopy (SEM) tests demonstrated good dispersion and intercalation of nanoclay. Thermal studies confirmed the thermoplasticity of the samples, while the addition of up to 5% nanoclay showed the increase in crystallization, T{sub g} and T{sub m}. Nanoclay also can retard thermal decomposition process. The presence of nanoclay improved all mechanical properties except the elongation at break. Nanocomposite with 5% nanoclay showed minimum water absorption and highest hydrophobicity comparing to other samples. This novel bionanocomposite could be a suitable alternative for replacing oil-based plastics in biomembranes and bioseparation processes. Graphical Abstract: .

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2018

Chemical Sensor Development and Antibacterial Activities Based on Polyaniline/Gemini Surfactants for Environmental Safety

The polyaniline doped novel anionic gemini surfactant (PANI/GS) was chemically synthesized by a micellar polymerization process and then characterized in details by X-ray powder diffractometry, scanning electron microscopy, and FTIR spectroscopy. The results show the presence of polyaniline in the emeraldine base was formed by doping with gemini surfactant. The thermal properties of the composites were studied by carrying out thermal gravimetric analysis. The PANI/GS were found to be soluble in common organic solvents such as chloroform as well as DMSO. The antibacterial activity of the obtained PANI/GS was also evaluated against Gram positive bacteria Bacillus subtilis, Gram negative bacteria Escherichia coli and antibiotics (Amoxicillin) using the agar plate. The antibacterial study showed that the PANI/GS was found to be most effective against both B. subtilis and E. coli respectively which was significant compared to the amoxicillin. Beside that thin-layer of PANI/GS onto glassy carbon electrode (GCE) was fabricated with conducting 5% nafion coating agents to fabricate a sensitive and selective Cd{sup 2+} ionsic sensor in short response time into the phosphate buffer phase. The fabricated cationic-sensor was exhibited higher sensitivity, large-dynamic concentration ranges, long-term stability, and improved electrochemical performances towards Cd{sup 2+} ions. The calibration plot is linear (r{sup 2}, 0.9799) over the large Cd{sup 2+} concentration ranges (10.0 nM–1.0 mM). The sensitivity and detection limit is calculated as 2.324 µA µM{sup −1}cm{sup −2} and 6.85 nM (signal-to-noise ratio, at a SNR of 3) respectively. These novel efforts are intiated a well-known method for significant cationic sensor development with directly fabricated nanocomposite onto GCE for the detection of hazardous toxins in ecological and environmental fields in huge scales. Graphical Abstract: .

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2018

Antibacterial and Structural Properties and Printability of Starch/Clay/Polyethylene Composite Films

A composite of thermoplastic starch (TPS), low-density polyethylene (LDPE) and citric acid-modified montmorillonite (CMMT) was prepared in a twin screw extruder for packaging film application. Starch was first converted to the thermoplastic state by using sorbitol and water. Composite films were produced on a chill roll system and then were modified for printability by grafting of acrylonitrile onto the starch backbone. Antimicrobial property and printability of the films were studied from which the sample with the highest antimicrobial property and the best printability was selected. This optimal sample was then characterized by Fourier transform infrared, thermal gravimetric analysis, differential scanning calorimetry, X-ray diffraction, and scanning electron microscopy. The composite film showed a matrix/dispersed morphology in which LDPE formed a continuous phase and TPS/CMMT nanocomposite particles appeared as dispersed phase. Biodegradability, water absorption, oxygen permeability, tensile strength and transparency of optimal film were also studied. The results indicated very good properties of the produced composite film for packaging application. Graphical Abstract: .

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2018

Synthesis of N-Guanidinium-Chitosan/Silica Hybrid Composites: Efficient Adsorbents for Anionic Pollutants

A new chitosan derivative, N-guanidinium chitosan acetate, has been synthesized by direct guanylation of chitosan by cyanamide in presence of scandium(III) triflate under mild acidic condition. Starting from this material, N-guanidinium chitosan/silica microhybrids were prepared via a sol gel method using 3-glycidoxypropyl trimethoxysilane as silica precursor. Both N-guanidinium chitosan and the N-guanidinium chitosan/silica hybrid were characterized by a range of analytical techniques such as {sup 29}Si/{sup 13}C solid state NMR, FT-IR, scanning electron microscopy, thermogravimetry and elemental analysis. The characterization of the chitosan/silica hybrid indicated that this material is a highly hydrophilic nanocomposite material containing an organic core and a highly condensed silica shell. The N-guanidinium chitosan/silica microhybrids display excellent adsorption properties for anionic dyes such as methyl orange (MO) with very high capacities up to 917 mg/g. The fixation of MO as anionic dye was investigated in detail as a function of contact time, pH and the MO concentration. The adsorption kinetics of MO on N-guanidinium chitosan/silica microhybrids was more accurately described by pseudo second-order model. Langmuir isotherm model exhibited a better fit with adsorption data than Freundlich isotherm model. This work opens new possibilities for using N-guanidinium chitosan as a reusable adsorbent for water purification. Graphical Abstract: .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗