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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
DOE OSTI2016

Adsorption, separation, and catalytic properties of densified metal-organic frameworks

Metal-organic frameworks (MOFs) are one of the widely investigated materials of 21st century due to their unique properties such as structural tailorability, controlled porosity and crystallinity. These exceptional properties make them promising candidates for various applications including gas adsorption and storage, separation, and catalysis. However, commercial applications of MOFs produced by conventional methods including solvothermal or hydrothermal synthesis are rather limited or restricted because they often produce fine powders. The use of MOF powders for industrial applications often results in pressure drop problems similar to the case with Zeolites. To realize these materials for practical applications, densification of MOFs is routinely employed to form pellets, extrudates or beads to improve the overall density, volumetric adsorption, mechanical and thermal properties. However, the improvements come with some drawbacks such as reduction in overall porosity, surface area, and gravimetric adsorption capacity. Thus, optimizing the properties of densified MOF’s by tuning the packing density is very crucial for realizing these materials for industrial applications. In this review, various methods of densification of MOFs, their properties, and applications are discussed.

Nandasiri, Manjula I.↗
DOE OSTI2018

Method development for comprehensive extraction and analysis of marine toxins: Liquid-liquid extraction and tandem liquid chromatography separations coupled to electrospray tandem mass spectrometry

Toxins from biological sources are recognized as potential chemical weapon threats, with saxitoxin and ricin listed by the chemical weapons convention (CWC) as schedule one agents (CWC reference). These two toxins represent a metabolite (saxitoxin) and protein (ricin) from algal and plant sources, respectively. An array of toxins have been listed as "select agents" by the Health and Human Services (HHS) select agent program, including ricin, abrin, saxitoxin, tetrodotoxin, specific paralytic alpha conotoxin peptides, T-2 toxin, diacetoxyscirpenols, botulinum toxins, and staphylococcal enterotoxins [1]. The quantities of these toxins dictate whether they are considered select agents with federal oversight of their storage and use. While this list captures some of the naturally occurring toxins that may pose a threat to the public, there are a number of other naturally occurring toxins that may also be a concern.

biodetection↗
DOE OSTI2014

Polysialylated N-Glycans Identified in Human Serum Through Combined Developments in Sample Preparation, Separations and Electrospray ionization-mass spectrometry

The N-glycan diversity of human serum glycoproteins, i.e. the human blood serum N-glycome, is complex due to the range of glycan structures potentially synthesizable by human glycosylation enzymes. The reported glycome, however, is limited by methods of sample preparation, available analytical platforms, e.g., based upon electrospray ionization-mass spectrometry (ESI-MS), and software tools for data analysis. In this report, several improvements have been implemented in sample preparation and analysis to extend ESI-MS glycan characterization and to provide an improved view of glycan diversity. Sample preparation improvements include acidified, microwave-accelerated, PNGase F N-glycan release, and sodium borohydride reduction were optimized to improve quantitative yields and conserve the number of glycoforms detected. Two-stage desalting (during solid phase extraction and on the analytical column) increased the sensitivity by reducing analyte signal division between multiple reducing-end-forms or cation adducts. On-line separations were improved by using extended length graphitized carbon columns and adding TFA as an acid modifier to a formic acid/reversed phase gradient which provides additional resolving power and significantly improved desorption of both large and heavily sialylated glycans. To improve MS sensitivity and provide gentler ionization conditions at the source-MS interface, subambient pressure ionization with nanoelectrospray (SPIN) has been utilized. When method improvements are combined together with the Glycomics Quintavariate Informed Quantification (GlyQ-IQ) recently described1 these technologies demonstrate the ability to significantly extend glycan detection sensitivity and provide expanded glycan coverage. We demonstrate application of these advances in the context of the human serum glycome, and for which our initial observations include detection of a new class of heavily sialylated N-glycans, including polysialylated N-glycans.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2019

M11plus: A Range-Separated Hybrid Meta Functional with Both Local and Rung-3.5 Correlation Terms and High Across-the-Board Accuracy for Chemical Applications

The way to improve Kohn–Sham density functional theory is to improve the exchange–correlation functionals, and functionals have been successively improved by adding new ingredients, especially local spin density gradients, nonlocal Hartree–Fock exchange, and local meta terms based on kinetic energy density. Here, we present a new kind of functional obtained by adding rung-3.5 terms to a functional including local gradients, local meta terms, and range-separated Hartree–Fock exchange. A rung-3.5 term has short-range nonlocality designed to account for nondynamic correlation; we add two kinds of rung-3.5 terms, one kind modeled on position-dependent Hartree–Fock exchange and another modeled on the spin density at a point interacting with the opposite-spin exchange hole at the same point. Here, optimization of the functional yields broad accuracy for both ground states and excited states with especially significant improvement for systems with strong correlation.

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

Ion Solvation-Driven Liquid–Liquid Phase Separation in Divalent Electrolytes with Miscible Organic Solvents

Liquid–liquid phase separation (LLPS) is a common phenomenon, but LLPS of electrolytes prepared in miscible organic solvents is rarely documented. Here we report four cases of LLPS that occur in MgTFSI 2 or ZnTFSI 2 electrolytes in mixed organic solvents. The conditions for the formation of this LLPS share four common features: cations with high charge density; bulky anions with low charge density; a strongly coordinating solvent with high compressibility; and a relatively weak coordinating solvent with low relative permittivity and high mobility. With these conditions, the cations tend to draw the strongly coordinating solvents together to form a densely-packed, energetically-favorable ion solvation region, while the cosolvents with low relative permittivity tend to repel ions to form an ion-depleted dilute phase. Furthermore, in the dilute upper layer with more than 300 solvent molecules per cation, ion pairs and large ion aggregates are clearly evidenced, due to the incomplete screening of electrostatic interactions by the weaker cosolvent. This LLPS driven by ion solvation may be more common in multivalent electrolytes and is a design consideration with mixed solvents that should not be overlooked.

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

Evidence for Field-Dependent Charge Separation Caused by Mixed Phases in Polymer–Fullerene Organic Solar Cells

As organic photovoltaic performance approaches 20% efficiencies, causal structure–performance relationships must be established for devices to realize theoretical limits and become commercially competitive. Here, we reveal evidence of a causal relationship between mixed donor–acceptor interfaces and charge generation in polymer–fullerene solar cells. To do this, we combine a holistic loss analysis of device performance with quantitative synchrotron X-ray nanocharacterization to identify a >98% anticorrelation between field-dependent geminate recombination and nanodomain purity. Importantly, our analysis eliminates other possible explanations of the performance trends, a requirement to establish causality. The unprecedented granular level of our analysis also separates field-dependent and field-independent recombination at the interface, where we find for the first time that this system is free of field-independent recombination, a loss channel that plagues high-performance systems, including those with non-fullerene acceptors. Furthermore, this result broadens the case that minimizing mixed phases to promote sharp interfaces between pure aggregated domains is the ideal nanostructure for realizing theoretical efficiency limits of organic photovoltaics.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2020

3D-Printed Repeating Re-Entrant Topography to Achieve On-Demand Wettability and Separation

While it is difficult and expensive to fabricate a complicated surface structure via conventional techniques, three-dimensional (3D) printing serves as a time-efficient and cost-efficient alternative. In the current study, a novel repeating re-entrant topography is fabricated by two-photon polymerization 3D printing. The experimental results show that the repeating re-entrant surface enhances the desired on-demand surface wettability. Furthermore, the 3D-printed membranes with the repeating re-entrant structures enable the efficient on-demand separation of liquid mixtures with high flux, which is critical for the wastewater treatment in the chemical industry.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Incipient microphase separation in short chain perfluoropolyether-block-poly(ethylene oxide) copolymers

Here, incipient microphase separation is observed by wide angle X-ray scattering (WAXS) in short chain multiblock copolymers consisting of perfluoropolyether (PFPE) and poly(ethylene oxide) (PEO) segments. Two PFPE–PEO block copolymers were studied; one with dihydroxyl end groups and one with dimethyl carbonate end groups. Despite having a low degree of polymerization (N ~ 10), these materials exhibited significant scattering intensity, due to disordered concentration fluctuations between their PFPE-rich and PEO-rich domains. The disordered scattering intensity was fit to a model based on a multicomponent random phase approximation to determine the value of the interaction parameter, χ, and the radius of gyration, R g . Over the temperature range 30–90 °C, the values of χ were determined to be very large (~2–2.5), indicating a high degree of immiscibility between the PFPE and PEO blocks. In PFPE–PEO, due to the large electron density contrast between the fluorinated and non-fluorinated block and the high value of χ, disordered scattering was detected at intermediate scattering angles, (q ~ 2 nm -1 ) for relatively small polymer chains. Finally, our ability to detect concentration fluctuations was enabled by both a relatively large value of χ and significant scattering contrast.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Deep data mining in a real space: Separation of intertwined electronic responses in a lightly doped BaFe 2 As 2

Electronic interactions present in material compositions close to the superconducting dome play a key role in the manifestation of high-T c superconductivity. In many correlated electron systems, however, the parent or underdoped states exhibit strongly inhomogeneous electronic landscape at the nanoscale that may be associated with competing, coexisting, or intertwined chemical disorder, strain, magnetic, and structural order parameters. Here we demonstrate an approach based on a combination of scanning tunneling microscopy/spectroscopy and advanced statistical learning for an automatic separation and extraction of statistically significant electronic behaviors in the spin density wave regime of a lightly (~1%) gold-doped BaFe 2 As 2 . Lastly, we show that the decomposed STS spectral features have a direct relevance to fundamental physical properties of the system, such as SDW-induced gap, pseudogap-like state, and impurity resonance states.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗