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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 1,081 records · Page 60
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

A Survey on Sustainable Software Ecosystems to Support Experimental and Observational Science at Oak Ridge National Laboratory

In the search for a sustainable approach for software ecosystems that supports experimental and observational science (EOS) across Oak Ridge National Laboratory (ORNL), we conducted a survey to understand the current and future landscape of EOS software and data. This paper describes the survey design we used to identify significant areas of interest, gaps, and potential opportunities, followed by a discussion on the obtained responses. The survey formulates questions about project demographics, technical approach, and skills required for the present and the next five years. The study was conducted among 38 ORNL participants between June and July of 2021 and followed the required guidelines for human subjects training. We plan to use the collected information to help guide a vision for sustainable, community-based, and reusable scientific software ecosystems that need to adapt effectively to: i) the evolving landscape of heterogeneous hardware in the next generation of instruments and computing (e.g. edge, distributed, accelerators), and ii) data management requirements for data-driven science using artificial intelligence.

Bernholdt, David↗
DOE OSTI2019

Green synthesis, molecular docking, anti-oxidant and anti-inflammatory activities of α-aminophosphonates

The naturally viable α-amino acid surrogates have been synthesised via Kabachnik–Fields reaction by the condensation of 2-aminothiazole with various aldehydes and dialkyl phosphites in the presence of Caffeine hydrogen sulfate (CHS) as eco-friendly and reusable catalyst under microwave irradiation and solvent-free conditions. The title compounds were characterised by IR, {sup 1}H, {sup 13}C, {sup 31}P NMR and mass spectral data. All the synthesised (4a–j) compounds were screened for their insilico and in vitro studies. The results revealed that, out of all the titled compounds 4a, 4e, 4h and 4i have exhibited significant activity in terms of antioxidant and anti-inflammatory activity. In addition, molecular docking studies were also carried out against Cox-2 with celocoxib as the standard. .

60 APPLIED LIFE SCIENCES↗
DOE OSTI2018

Nuclear Rocket Motors: Development Status and Application Prospects

The possibility and expediency of using nuclear rocket motors at the present stage of development of rocketspace technology as part of conventional and advanced space means, including the upper stages of carrier rockets and acceleration blocks, reusable interorbital tugs, and a motor assembly of the piloted Martian expedition complex are discussed. It is shown that because of high cost it is not expedient to use NRM in single-use booster blocks and multi-use tugs for transport operations in near-Earth space, since the specific cost of delivering a useful load into high working orbits increases by a factor of 1.5 or more as compared with transport means based on oxygen-hydrogen rocket motors. At the same time, their use for the Martian expedition complex makes it possible to improve considerably the design characteristics of the complex (starting mass and expedition duration) as compared with non-nuclear motor systems.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2024

Riverine dissolved organic matter transformations increase with watershed area, water residence time, and Damköhler numbers in nested watersheds

Abstract Quantifying the relative influence of factors and processes controlling riverine ecosystem function is essential to predicting future conditions under global change. Dissolved organic matter (DOM) is a fundamental component of riverine ecosystems that fuels microbial food webs, influences nutrient and light availability, and represents a significant carbon flux globally. The heterogeneous nature of DOM molecular composition and its propensity for interaction (i.e., functional diversity) can characterize riverine ecosystem function across spatiotemporal scales. To investigate fundamental drivers of DOM diversity, we collected seasonal water samples from 42 nested locations within five watersheds spanning multiple watershed sizes (~ 5 to 30,000 km 2 ) across the United States. Patterns in DOM molecular richness, aromaticity, relative abundance of N-containing formulas, and putative biochemical transformations derived from high-resolution mass spectrometry were assessed across gradients of explanatory variables associated with watershed characteristics (e.g., watershed area, water residence time, land cover). We found that putative biochemical transformations were more strongly related to explanatory variables across watersheds than common bulk DOM parameters and that watershed area, surface water residence time and derived Damköhler numbers representing DOM reactivity timescales were strong predictors of DOM diversity. The data also indicate that catchment-specific land cover factors can significantly influence DOM diversity in diverging directions. Overall, the results highlight the importance of considering water residence time and land cover when interpreting longitudinal patterns in DOM chemistry and the continued challenge of identifying generalizable drivers that are transferable across watershed and regional scales for application in Earth system models. This work also introduces a Findable Accessible Interoperable Reusable (FAIR) dataset (> 300 samples) to the community for future syntheses.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2014

Ultralight carbon aerogel from nanocellulose as a highly selective oil absorption material

The synthesis of a sponge-like carbon aerogel from microfibril cellulose (MFC), with high porosity (99%), ultra-low density (0.01 g/cm3), hydrophobic properties (149° static contact angle) and reusability is reported in this paper. The physical properties, internal morphology, thermal properties, and chemical properties of carbon aerogels heat-treated at 700 and 900 °C (Samples C-700 and C-900) were examined. Stabilization and carbonization parameters were optimized in terms of residual carbon yield. The BET surface area of Sample C-700 (521 m 2 /g) was significantly higher than of Sample C-950 (149 m 2 /g). Graphitic-like domains were observed in C-950. The highest normalized sorption capacity (86 g/g) for paraffin oil was observed in sample C-700. The removal of hydrophilic function groups during carbonization causes carbon aerogel to present highly hydrophobic properties. Lastly, carbon aerogel's ability to absorb oil is enhanced by its highly porous 3D network structure with interconnected cellulose nanofibrils.

36 MATERIALS SCIENCE↗
DOE OSTI2021

An empirical investigation of organic software product lines

Abstract Software product line engineering is a best practice for managing reuse in families of software systems that is increasingly being applied to novel and emerging domains. In this work we investigate the use of software product line engineering in one of these new domains, synthetic biology. In synthetic biology living organisms are programmed to perform new functions or improve existing functions. These programs are designed and constructed using small building blocks made out of DNA. We conjecture that there are families of products that consist of common and variable DNA parts, and we can leverage product line engineering to help synthetic biologists build, evolve, and reuse DNA parts. In this paper we perform an investigation of domain engineering that leverages an open-source repository of more than 45,000 reusable DNA parts. We show the feasibility of these new types of product line models by identifying features and related artifacts in up to 93.5% of products, and that there is indeed both commonality and variability. We then construct feature models for four commonly engineered functions leading to product lines ranging from 10 to 7.5 × 10 20 products. In a case study we demonstrate how we can use the feature models to help guide new experimentation in aspects of application engineering. Finally, in an empirical study we demonstrate the effectiveness and efficiency of automated reverse engineering on both complete and incomplete sets of products. In the process of these studies, we highlight key challenges and uncovered limitations of existing SPL techniques and tools which provide a roadmap for making SPL engineering applicable to new and emerging domains.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Rapid Determination of Trace Palladium in Active Pharmaceutical Ingredients by Magnetic Solid-Phase Extraction and Flame Atomic Absorption Spectrometry

Clutaraldehyde cross-linked magnetic chitosan nanoparticles were synthesized and used as an adsorbent for the dispersive solid-phase extraction of palladium in active pharmaceutical ingredients (APIs) prior to analysis by a flame atomic absorption spectrophotometer. FT-IR, X-ray diffraction, and TEM were used to characterize the adsorbent. Various parameters of experimental performance, such as adsorbent amount, pH, adsorption time, desorption solutions, coexisting ions, and adsorbent reusability, were investigated and optimized. Under the optimized conditions, good linearity was achieved in the 5.0–500 μg/L concentration range, with correlation coefficients of 0.9989. The limit of detection is 2.8 μg/L and the recoveries of spiked samples ranged from 91.7 to 97.6%. It was confirmed that the GMCNs nanocomposite was a promising adsorbing material for extraction and preconcentration of Pd in APIs.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2018

Novel Fabrication of PAA/PVA/Yeast Superabsorbent with Interpenetrating Polymer Network for pH-Dependent Selective Adsorption of Dyes

Traditional superabsorbent polymers have wide application potential as an adsorbent, but the poor physical and mechanical properties limit their further applications. To tentatively overcome this dilemma, a novel poly(acrylic acid)/poly(vinyl alcohol)/yeast superabsorbent polymers (PAA/PVA/yeast SAPs) with interpenetrating polymer networks (IPNs) were fabricated herein via solution polymerization. The mechanical stability tests showed that the resulting products could desirably resist the destruction of shear flow (<5000 rpm) and load pressure (<3 kg). The effects of yeast content, pH, contact time, initial dye concentration and temperature were systematically studied to evaluate their adsorption properties. Consecutive five cycles of adsorption–desorption indicated that their easy regeneration and reusability. More importantly, the PVA/PAA/yeast SAPs displayed brilliant pH-dependent selective adsorption for dyes in dye mixtures. It is believed hereby that the PAA/PVA/yeast SAPs can be expected to be economically and technically feasible for the scalable treatment of dyes wastewater.

36 MATERIALS SCIENCE↗
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↗
DOE OSTI2018

Tailored Natural Polysaccharides Beads as Green Sorbents for Efficient Lysozyme Adsorption

Herein, we prepared alginate (SA)/carboxymethyl cellulose (CMC) gel beads through Ca{sup 2+} and glutaraldehyde (GA) crosslinking and investigated their adsorption performance on lysozyme from aqueous solution. Taking advantage of the abundant active carboxyl groups on SA and CMC, the obtained SA/CMC gel beads present an excellent integrated lysozyme adsorption performance with a high capacity of 236.34 mg g{sup −1}, short equilibrium time of 8 h, ease of elution, and good reusability. Furthermore, the resultant SA/CMC gel beads also possess unique selectivity for positively charged proteins, confirmed by the method of sodium dodecyl sulfate polyacrylamide gel electrophoresis. Considering the nature of biopolymers and advantages of favorable physical properties, high efficiency, cost-effectiveness, intriguing adsorption capacity and easier separation from the reaction system, the SA/CMC gel beads may find more potential in protein separation and purification than that of synthetic material.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Magnetic Nanoparticles Impregnated, Cross-Linked, Porous Chitosan Microspheres for Efficient Adsorption of Methylene Blue from Pharmaceutical Waste Water

The study demonstrates the preparation of MnFe{sub 2}O{sub 4} impregnated chitosan-microspheres (CMMS) as adsorbents for efficient removal of cationic thiazine dye, methylene blue. A facile approach with great economic and technical advantages to obtain highly crystalline manganese ferrite nanoparticles by solution combustion method is accounted. CMMS were characterized and evaluated for MB adsorption using linear forms of Freundlich and Langmuir adsorption isotherms, pseudo-first order, pseudo-second order and Elovich kinetic models. Application of CMMS to pharmaceutical waste, desorption of MB and reusability of CMMS are reported. Significantly, MB concentration in treated real sample was reduced by ~ 18 times to that of initial concentration. Graphic Abstract: .

36 MATERIALS SCIENCE↗
DOE OSTI2020

Ad Hoc File Systems for High-Performance Computing

Storage backends of parallel compute clusters are still based mostly on magnetic disks, while newer and faster storage technologies such as flash-based SSDs or non-volatile random access memory (NVRAM) are deployed within compute nodes. Including these new storage technologies into scientific workflows is unfortunately today a mostly manual task, and most scientists therefore do not take advantage of the faster storage media. One approach to systematically include nodelocal SSDs or NVRAMs into scientific workflows is to deploy ad hoc file systems over a set of compute nodes, which serve as temporary storage systems for single applications or longer-running campaigns. This paper presents results from the Dagstuhl Seminar 17202 “Challenges and Opportunities of User-Level File Systems for HPC” and discusses application scenarios as well as design strategies for ad hoc file systems using node-local storage media. The discussion includes open research questions, such as how to couple ad hoc file systems with the batch scheduling environment and how to schedule stage-in and stage-out processes of data between the storage backend and the ad hoc file systems. Also presented are strategies to build ad hoc file systems by using reusable components for networking and how to improve storage device compatibility. Various interfaces and semantics are presented, for example those used by the three ad hoc file systems BeeOND, GekkoFS, and BurstFS. Their presentation covers a range from file systems running in production to cutting-edge research focusing on reaching the performance limits of the underlying devices.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

Recyclability study on Inconel 718 and Ti-6Al-4V powders for use in electron beam melting

In this study, powder bed based additive manufacturing technologies offer a big advantage in terms of reusability of the powders over multiple cycles that result in cost savings. However, currently there are no standards to determine the factors that govern the powder reuse times. This work presents the results from a recyclability study conducted on Inconel 718 and Ti-6Al-4V powders. It has been found that the Inconel 718 powders are chemically stable over a large number of cycles and their reuse time is limited by physical characteristics of powders such as flowability. Ti-6Al-4V, on the other hand, finds its reuse time governed by the oxygen pick up that occurs during and in between build cycles. The detailed results have been presented.

36 MATERIALS SCIENCE↗
DOE OSTI2016

IDEAL: Images Across Domains, Experiments, Algorithms and Learning

Research across science domains is increasingly reliant on image-centric data. Software tools are in high demand to uncover relevant, but hidden, information in digital images, such as those coming from faster next generation high-throughput imaging platforms. The challenge is to analyze the data torrent generated by the advanced instruments efficiently, and provide insights such as measurements for decision-making. In this article, we overview work performed by an interdisciplinary team of computational and materials scientists, aimed at designing software applications and coordinating research efforts connecting (1) emerging algorithms for dealing with large and complex datasets; (2) data analysis methods with emphasis in pattern recognition and machine learning; and (3) advances in evolving computer architectures. Engineering tools around these efforts accelerate the analyses of image-based recordings, improve reusability and reproducibility, scale scientific procedures by reducing time between experiments, increase efficiency, and open opportunities for more users of the imaging facilities. This paper describes our algorithms and software tools, showing results across image scales, demonstrating how our framework plays a role in improving image understanding for quality control of existent materials and discovery of new compounds.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

Immobilization of Candida antarctic Lipase B on Functionalized Ionic Liquid Modified MWNTs

Multiwalled carbon nanotubes (MWNTs) were modified by imidazole-based ionic liquids with different alkyl groups. The modified support samples were characterized by scanning transmission electron microscopy, Raman spectra, thermogravimetric analyses, and X-ray photoelectron spectroscopy. The samples were used to immobilize Candida antarctic lipase (CALB) and the influence of alkyl chain length of ionic liquids on enzymatic properties was investigated by the hydrolysis reaction of triacetin. The results revealed that functionalized ionic liquids modification did not destroy the structure of MWNTs. Compared with the immobilized CALB on MWNTs, the immobilized CALB on novel carriers all exhibited higher activity, thermal stability, and reusability. Especially, the activity of MWNTs-IL (8C)-CALB improved 15.23-folds than MWNTs-CALB, meanwhile, after incubation at 70 °C for 20 min, residual enzyme activity of MWNTs-IL (8C)-CALB was 46% of the initial activity, while MWNTs-CALB already lost all activity. Besides, MWNTs-IL (8C)-CALB retained 64.5% of its initial activity after 4 cycles, while MWNTs-CALB retained only 2.12%. .

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2019

Real-Time and Online Monitoring of Glucose Contents by Using Molecular Imprinted Polymer-Based IDEs Sensor

A highly sensitive, selective, reversible, and reusable glucose sensor is developed by using molecularly imprinted polymer-based artificial receptors onto interdigital transducer. Sensor receptors were synthesized through bulk imprinting technology by using styrene as monomer, ethylene glycol dimethacrylate (EGDMA) as cross-linker, and AIBN as free radical initiator. Topography of the synthesized receptors was investigated by scanning electron microscopy (SEM). Fabricated sensor showed concentration-dependent linear and reversible response with lower limit of detection of 30 ppb and upper limit of detection ~ 500 ppm. Furthermore, newly fabricated sensor is highly selective towards its analyte of interest in the presence of other competing agents, and the regeneration of sensor response has been assessed with the percentage error of less than 2% under the period of 1 year at room temperature and pressure conditions. The reported sensor may have potential technological applications in the field of medical diagnostics, food, and pharmaceutical industry.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2020

Evolution of AISI 304L stainless steel part properties due to powder recycling in laser powder-bed fusion

Selective laser melting (SLM) is a powder-bed fusion process in Additive Manufacturing (AM) that uses a laser beam to selectively fuse layers of powder into near net-shape components with little porosity. However, inconsistencies in the part properties due to the presence of defects in as-built components has hindered the widespread adoption of SLM for industrial applications forcing researchers to study the sources of variation for quality control purposes. A critical area suspected of creating variation in the part properties is the feedstock, where batch-to-batch differences as well as changes in the powder properties with reuse have the potential to affect performance. During processing, laser spatter and condensate eject from the melt pool and deposit into the powder-bed surrounding the parts. These particulates, more commonly known as ejecta, differ morphologically and chemically from the virgin powder compromising its reusability. In this study, 304L stainless steel powder was recycled for a total of 5 times through a systematic approach aimed at accelerating powder degradation to reveal the influence on both the tensile and impact toughness properties. Through analysis of variance (ANOVA), it was found that tensile properties did not change with reuse, while the impact toughness showed a steady decline illustrating the differences in static and dynamic part properties due to powder recycling.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Heterogeneous photo-Fenton-like degradation of emerging pharmaceutical contaminants in wastewater using Cu-doped MgO nanoparticles

In this study, a facile thermal decomposition method was utilized to synthesize Cu-doped MgO nanoparticles possessing mesoporosity. These mesoporous Cu doped MgO nanoparticles were shown to be efficient photo-Fenton-like catalysts for the degradation of emerging pharmaceutical contaminants in wastewater and were able to completely oxidize salicylic acid within 1 hour under optimized conditions. Tetracycline was shown to be converted to other intermediates with a large portion of it undergoing full mineralization. Batch experiments were conducted to demonstrate the effects of Cu loading on MgO, overall catalyst loading, and H 2 O 2 concentration on the salicylic acid and tetracycline conversion and rate constants. Quenching experiments revealed that both •OH radicals or HO 2 •/•O 2 - radicals were involved in the reaction, with the latter showing a higher contribution. The surface dissolution of MgO was shown to facilitate a high pH environment which completely prevented Cu from leaching out of the catalyst while retaining high activity. The catalyst reusability was shown to be satisfactory with high activity and conversion being preserved over five cycles.

04 OIL SHALES AND TAR SANDS↗