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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 991 records · Page 55
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

3D Printing of Aqueous Two-Phase Systems with Linear and Bottlebrush Polyelectrolytes

In this study, we formed core–shell-like polyelectrolyte complexes (PECs) from an anionic bottlebrush polymer with poly (acrylic acid) side chains with a cationic linear poly (allylamine hydrochloride). By varying the pH, the number of side chains of the polyanionic BB polymers (Nbb), the charge density of the polyelectrolytes, and the salt concentration, the phase separation behavior and salt resistance of the complexes could be tuned by the conformation of the BBs. By combining the linear/bottlebrush polyelectrolyte complexation with all-liquid 3D printing, flow-through tubular constructs were produced that showed selective transport across the PEC membrane comprising the walls of the tubules. These tubular constructs afford a new platform for flow-through delivery systems.

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

Poly(ether‐block‐amide) membrane with deformability and adjustable surface hydrophilicity for water purification

Abstract Freshwater resources are currently insufficient, and another form of freshwater resources, namely, ice, is very interesting except for the issue of how to use new materials for effective purification during the processing procedure. In this article, a new membrane material with multisize pore structure in the cross‐section and intact thin skin layer on the upper and lower surfaces was successfully prepared by adding porogen, filler and setting heating environment during the phase separation process. The membrane exhibits excellent axial deformability, and its elongation at break can reach to 160% strain. Meanwhile, they all show elastic deformation behavior in the range from −60 to 100°C. Even if high content of hydrophobic filler is compounded into these membranes, that is, 5.7 wt% carbon tube content, water contact angle of membrane's surface is only 72.5°, demonstrating obvious hydrophilicity. In addition, in the water purification process, the adsorption rate constant reached ideal value of 0.26 s −1 , and the equilibrium adsorption capacity was about 2.8 g/g, showing fast and efficient water purification ability. In the mode of external heating source or the membrane's heat dissipation, these prepared membranes can melt the ice to obtain purified water and exhibit a controllable purification ability in this process.

Ge, Chengbiao↗
DOE OSTI2024

Computational tools and algorithms for ion mobility spectrometry-mass spectrometry

Ion mobility spectrometry-mass spectrometry (IMS-MS or IM-MS) is a powerful analytical technique that combines the gas-phase separation capabilities of IM with the identification and quantification capabilities of MS. IM-MS can differentiate molecules with indistinguishable masses but different structures (e.g., isomers, isobars, molecular classes, and contaminant ions). The importance of this analytical technique is reflected by a staged increase in the number of applications for molecular characterization across a variety of fields, from different MS-based omics (proteomics, metabolomics, lipidomics, etc.) to the structural characterization of glycans, organic matter, proteins, and macromolecular complexes. With the increasing application of IM-MS there is a pressing need for effective and accessible computational tools. This article presents an overview of the most recent free and open-source software tools specifically tailored for the analysis and interpretation of data derived from IM-MS instrumentation. This review enumerates these tools and outlines their main algorithmic approaches, while highlighting representative applications across different fields. Finally, a discussion of current limitations and expectable improvements is presented.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

High Sensitivity of Non–Fullerene Organic Solar Cells Morphology and Performance to a Processing Additive

Although solvent additives are used to optimize device performance in many novel non-fullerene acceptor (NFA) organic solar cells (OSCs), the effect of processing additives on OSC structures and functionalities can be difficult to predict. Here, two polymer-NFA OSCs with highly sensitive device performance and morphology to the most prevalent solvent additive chloronaphthalene (CN) are presented. Devices with 1% CN additive are found to nearly double device efficiencies to 10%. However, additive concentrations even slightly above optimum significantly hinder device performance due to formation of undesirable morphologies. A comprehensive analysis of device nanostructure shows that CN is critical to increasing crystallinity and optimizing phase separation up to the optimal concentration for suppressing charge recombination and maximizing performance. Here, domain purity and crystallinity are highly correlated with photocurrent and fill factors. However, this effect is in competition with uncontrolled crystallization of NFAs that occur at CN concentrations slightly above optimal. This study highlights how slight variations of solvent additives can impart detrimental effects to morphology and device performance of NFA OSCs. Furthermore, successful scale-up processing of NFA-based OSCs will require extreme formulation control, a tuned NFA structure that resists runaway crystallization, or alternative methods such as additive-free fabrication.

14 SOLAR ENERGY↗
DOE OSTI2018

Morphology Characterization of Bulk Heterojunction Solar Cells

Abstract Revealing the nanostructure of bulk‐heterojunction (BHJ) photovoltaic blends is a critical task in the field of organic photovoltaics. The complicated morphology, ranging from binary blends to ternary mixtures, shows quite varied structural details that need to be fully characterized in terms of correlating them with device performance. The nonequilibrium nature of the BHJ thin‐film morphology makes the structure optimization difficult, and fundamental principles that relate to chemical structure, processing methods, and device performances have not yet been fully understood. On the other hand, various high‐powered techniques ranging from in‐house instrumentation to synchrotron techniques have been applied to this tremendously difficult research topic. More structural details, including length scale of phase separation, structural ordering, chain/molecular orientation, surface topology, etc., can be obtained in a quantitative manner, which finally allows the structure–property relationships to be determined. Here, the most important characterization techniques in understanding the morphology of BHJ solar cells are summarized, targeting chemists and materials scientists.

Song, Jingnan↗
DOE OSTI2019

In Situ Structure Characterization in Slot-Die-Printed All-Polymer Solar Cells with Efficiency Over 9%

Herein, high-performance printed all-polymer solar cells (all-PSCs) based on a bulk-heterojunction (BHJ) blend film are demonstrated using PTzBI as the donor and N2200 as the acceptor. A slot-die process is used to prepare the BHJ blend, which is a cost-effective, high-throughput approach to achieve large-area photovoltaic devices. The real-time crystallization of polymers in the film drying process is investigated by in situ grazing incidence wide-angle X-ray scattering characterization. Printing is found to significantly improve the crystallinity of the polymer blend in comparison with spin coating. Moreover, printing with 1,8-diiodooctane as the solvent additive enhances the polymer aggregation and crystallization during solvent evaporation, eventually leading to multi-length-scale phase separation, with PTzBI-rich domains in-between the N2200 crystalline fibers. This unique morphology achieved by printing fabrication results in an impressively high power conversion efficiency of 9.10%, which is the highest efficiency reported for printed all-PSCs. Finally, these findings provide important guidelines for controlling film drying dynamics for processing all-PSCs.

14 SOLAR ENERGY↗
DOE OSTI2022

Highly Efficient Layer-by-Layer Processed Quaternary Organic Solar Cells with Improved Charge Transport and Reduced Energy Loss

We report how to improve charge transport properties and reduce energy losses are the two main challenges of organic solar cells (OSCs). Herein, a new device fabrication strategy that combines the layer-by-layer (LBL) method and a quaternary active layer is demonstrated to realize highly efficient photovoltaic performance of the OSCs based on PM6:PM7/Y6:O1-2F. The introduction of the second donor, PM7,forms a cascade energy-level alignment with PM6 that facilitates effective charge transfer. The second acceptor, O1-2F, which is poorly miscible with the donors, helps to reduce the miscibility between the donors and acceptors, and thus delivers a more desirable vertical phase separation of the active layer. Furthermore, the alloy acceptor of O1-2F and Y6 can optimize the horizontal and vertical morphology of the active layer, forming an effective charge separation and continuous charge transport channel. As a result, the PM6:PM7/Y6:O1-2F system shows a distinct increase in charge mobility and a reduced nonradiative lossΔVnrof 0.231 V compared to the PM6/Y6 system, achieving a high-power conversion efficiency of18.23%. The results indicate that the quaternary LBL OSCs are promising for future large-scale and industrial manufacture of the OSCs.

14 SOLAR ENERGY↗
DOE OSTI2018

Submatrix deconfinement and small black holes in AdS

Large N gauged multi-matrix quantum mechanical models usually have a first order Hagedorn transition, related to deconfinement. In this transition the change of the energy and entropy is of order N 2 at the critical temperature. This paper studies the microcanonical ensemble of the model at intermediate energies 1 << E << N 2 in the coexistence region for the first order phase transition. Evidence is provided for a partial deconfinement phase where submatrix degrees of freedom for a U(M) subgroup of U(N), with M << N have an excitation energy of order M 2 and are effectively phase separated from the other degrees of freedom. Furthermore, these results also provide a simple example of the Susskind-Horowitz-Polchinski correspondence principle where a transition from a long string to a black hole is smooth. Implications for the dual configurations of small black holes in AdS are discussed.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2018

Green Composite Based on PHB and Montmorillonite for KNO{sub 3} and NPK Delivery System

Controlled release fertilizer (CRF) as a safe system for reducing environmental pollution still remains as demand for the agribusiness. Natural and biodegradable polymer materials have been proposed as a prominent and sustainable controlled delivery system. Composite based on polyhydroxybutyrate (PHB), starch, glycerol and montmorillonite (PHBSGMMt) has been proposed as a carrier for controlled release fertilizers, such as KNO{sub 3} and NPK. PHBSGMMt with 10 wt% of KNO{sub 3} or NPK processed by melting at 162 °C, 60 rpm during 10 min in a mixer chamber of torque rheometer. Composites were characterized according to its structure by FTIR and XRD, in thermal behavior by TGA and DSC, and morphology by SEM. Fertilizers release in water was determined by ionic conductivity. Clay, KNO{sub 3}, and NPK increased the PHB/starch compatibility and homogeneity, resulting in a well-interfaced material obtained for PHBSGMMTNPK. MMtKNO{sub 3} was mainly on PHB phase and MMtNPK on the compatible polymeric phase. These behaviors explain the faster release of KNO{sub 3} in water medium since the KNO{sub 3} has high solubility and the phase separation creates fissures that turn in water pathway. Kinetic parameters classified the material as a non-Fickian diffusion or anomalous transport mechanism.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Investigation of Thermoplastic Polyurethanes Synthesized via Two Different Prepolymers

The man aim of this work was to investigate the effect of the molecular weight of polyols, mixture of prepolymers, and [NCO]/[OH] molar ratio used during the prepolymer chain extending step on the chemical structure, thermomechanical and mechanical properties, and thermal stability of thermoplastic poly(ether-urethane)s In this work thermoplastic poly(ether-urethane)s were synthesized by using polyols with a various molecular weight, 4,4′-diphenylmethane diisocyanate and bio-based glycol. Materials were obtained by a two-step method. The tests were carried out for polyurethanes obtained from a mixture of prepolymers and for reference samples. In the case of materials obtained with using mixture of prepolymers, the ratio of both prepolymers was determined on 50/50 weight percent. Soft segments of materials prepared with using mixture consist of two different polyols. The chemical structure was analyzed using FTIR spectroscopy. The Gaussian deconvolution technique was used to study the hydrogen bonding as well as to decompose carbonyl region of three peaks in various TPUs. The thermal degradation behavior was investigated by using thermogravimetric analysis at heating rates of 10 °C/min. It was confirmed that the mixture of prepolymers has an effect of the degree of phase separation, thermal stability and selected properties of synthesized thermoplastic poly(ether-urethane)s.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Enhancement of the Magnetocaloric Effect in Composites Based on La{sub 0.4}Re{sub 0.1}Ca{sub 0.5}MnO{sub 3} (Re = Dy, Gd, and Eu) Polycrystalline Manganites

In this communication, we have used theoretical calculations in order to prepare a composite with an enhanced magnetocaloric effect from La{sub 0.4}Re{sub 0.1}Ca{sub 0.5}MnO{sub 3} (Re = Dy, Gd, and Eu) samples. Although the obtained composites did not exhibit very important values of magnetic entropy change (− ΔS), they are active in a very wide temperature range. One of the composites is characterized by a plateau-like shape of − ΔS(T) curves. Several anomalies were found in the magnetic and the magnetocaloric properties of our composites. The origin of these anomalies is essentially attributed to the phase separation phenomenon characterizing all the La{sub 0.4}Re{sub 0.1}Ca{sub 0.5}MnO{sub 3} samples.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Lifshitz Transitions In Multi-band Hubbard Models for Topological Superconductivity in Complex Quantum Matter

How the macroscopic quantum coherence can resist to the decoherence attacks of high temperature is a major challenge for the science of the twenty-first century. Superstripes 2017 conference held in Ischia on June 2017 has been focused on the new physics of high-T{sub c} superconductors made of complex quantum matter. Today, the standard model of high-T{sub c} superconductivity which grabs the physics of complex quantum matter is the multi-band Hubbard model where the dome of T{sub c} occurs by driving the chemical potential in the proximity of a topological Lifshitz transition. The multi-gap superconductivity in the T{sub c} dome is driven by exchange interaction between a first condensate in the BEC-BCS crossover which coexists with second BCS condensates. The proximity to Lifshitz transitions in correlated electronic systems gives the ubiquitous arrested phase separation observed in all high-temperature superconductors. Non-Euclidean filamentary hyperbolic geometry is needed for the space description of superstripe textures produced by the coexistence of short-range CDW puddles, hole-poor SDW puddles, and self-organized dopant-rich puddles. A road map to room-temperature superconductors in particular organic compounds made of superlattices of quantum wires driven by Fano resonances with one of the condensates in the BEC-BCS crossover has been proposed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Magnetic Properties and Mössbauer Investigations of La{sub 0.67}Sr{sub 0.33}Fe{sub x}Mn{sub 1−x}O{sub 3} (x = 0 and 0.5) Perovskites

We report magnetic phase separation in pure La{sub 0.67}Sr{sub 0.33}Fe{sub x}Mn{sub 1−x}O{sub 3} (x = 0 and 0.5) ceramic samples. Rhombohedral crystal structures obtained with R3C space group show no significant changes in the lattice structures due to the close values of ionic radii of Fe{sup 3+} and Mn{sup 3+} ions. However, significant changes occur in the magnetic properties due to competing ferromagnetic (FM) and antiferromagnetic (AFM) interactions because of the presence of Fe{sup 3+} substitution. The FM double exchange interactions (DE) (Mn{sup 3+}–O–Mn{sup 4+}) appears suppressed by AFM superexchange interactions (Fe{sup 3+}–O–Mn{sup 4+}, Fe{sup 3+}–O–Fe{sup 3+}, Mn{sup 4+}–O–Mn{sup 4+}). The saturation magnetization for x = 0 has the highest value of approximately 80 emu/g at 2 K, which dropped significantly to approximately 5 emu/g at 2 K for the x = 0.5 sample. The coercivity (H{sub c}) for x = 0.5 increased from 161 Oe at 300 K to 786 Oe at 2 K compared with that of x = 0 which varied from 110 to 150 Oe. A value of H{sub c}(0) = 1.5 ± 0.04 kOe was extrapolated from the model fit to the temperature dependence of H{sub c}. The temperature-dependent {sup 57}Fe Mössbauer spectroscopy measurements show the presence of Fe in two different environments that have an AFM Fe{sup 3+}–O–Mn{sup 4+} and Fe{sup 3+/2+}–O–Fe{sup 3+/2+} coordination. The unequal fraction population of Fe ions at both AFM environments seems to increase the exchange bias effect.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Microstructure and Wear Performance of Cobalt-Containing Iron-Based Slag-Free Self-shielded Flux-Cored Wire

A new type of cobalt-containing iron-based slag-free self-shielded flux-cored wire was developed for hardfacing. The influence of cobalt additions on the microstructure and wear performance of the hardfacing was investigated. The cobalt-containing iron-based hardfacing alloy has a typical hypereutectic microstructure consisting of primary M{sub 7}(C, B){sub 3} carbide, and a eutectic of M{sub 3}(C, B) carbide and austenite (part of which subsequently transformed into martensite). Cobalt promoted the formation of austenite and changed the morphology of the primary carbide and eutectic colonies. The morphology of primary carbide became fragmented with increasing cobalt due to the possible impeding effect of cobalt to the movement of the M{sub 7}(C, B){sub 3}/liquid interface. Different structures of the eutectic carbides were observed—the chrysanthemum structure for 1.42 wt.% cobalt, the skeleton form for 2.88 wt.% cobalt, the radial stripe 4.37 wt.% cobalt and the discrete stripe for 5.75 wt.% cobalt. Wear loss of the hardfacing alloy containing 2.88 wt.% cobalt was the smallest among all the alloys, owing to the large primary large carbide and skeleton-shaped eutectic carbides, the proper amount of austenite phase separating the M{sub 7}(C, B){sub 3} and M{sub 3}(C, B) carbides, the solid solution strengthening by cobalt in the matrix, and the high hardness of the alloy. Moreover, the wear resistance has a tendency to decrease with the increase in velocity as well as load.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Structural Studies of Fucosylated N-Glycans by Ion Mobility Mass Spectrometry and Collision-Induced Fragmentation of Negative Ions

There is considerable potential for the use of ion mobility mass spectrometry in structural glycobiology due in large part to the gas-phase separation attributes not typically observed by orthogonal methods. Here, we evaluate the capability of traveling wave ion mobility combined with negative ion collision-induced dissociation to provide structural information on N-linked glycans containing multiple fucose residues forming the Lewis{sup x} and Lewis{sup y} epitopes. These epitopes are involved in processes such as cell-cell recognition and are important as cancer biomarkers. Specific information that could be obtained from the intact N-glycans by negative ion CID included the general topology of the glycan such as the presence or absence of a bisecting GlcNAc residue and the branching pattern of the triantennary glycans. Information on the location of the fucose residues was also readily obtainable from ions specific to each antenna. Some isobaric fragment ions produced prior to ion mobility could subsequently be separated and, in some cases, provided additional valuable structural information that was missing from the CID spectra alone. .

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2022

From classical to quantum dynamics of atomic and ionic species interacting with graphene and its analogue

Graphene and its analogues offer a broad range of application opportunities for (opto)-electronics, sensing, catalysis, phase separation, energy conversion and storage, etc. Engineering graphene properties often relies on its controllable functionalization, defect formation and patterning, and reactive gas etching. In this chapter, we survey the dynamics of graphene using classical and quantum-classical dynamics methods. We discuss the reactivity, scattering, and transmission of atomic and ionic species including Ar cluster ion, H/D, and H+/D+ on graphene flakes of various sizes, focusing on the atomic-scale motion and energy dissipation pathways involved in forming and breaking covalent bonding. Discussions on the nuclear quantum effects of light species, the effects of isotopic substitution, and the methodologies for such modeling are also included.

Garashchuk, Sofiya V.↗
DOE OSTI2017

Preferential diffusion in concentrated solid solution alloys: NiFe, NiCo and NiCoCr

In single-phase concentrated solid-solution alloys (CSAs), including high entropy alloys (HEAs), remarkable mechanical properties are exhibited, as well as extraordinary corrosion and radiation resistance compared to pure metals and dilute alloys. But, the mechanisms responsible for these properties are unknown in many cases. In this work, we employ ab initio molecular dynamics based on density functional theory to study the diffusion of interstitial atoms in Ni and Ni-based face-centered cubic CSAs including NiFe, NiCo and NiCoCr. We model the defect trajectories over >100 ps and estimate tracer diffusion coefficients, correlation factors and activation energies. Furthermore, we found that the diffusion mass transport in CSAs is not only slower than that in pure components, i.e. sluggish diffusion, but also chemically non-homogeneous. The results obtained here can be used in understanding and predicting the atomic segregation and phase separation in CSAs under irradiation conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Deformation-enhanced hierarchical multiscale structure heterogeneity in a Pd-Si bulk metallic glass

Here, the multiscale structures in a Pd 82 Si 18 binary bulk metallic glass before and after deformation were studied using electron microscopies, high-energy synchrotron X-ray diffraction, and small-angle scattering techniques. The experimental results revealed an enhancement of hierarchical structure heterogeneities on multiple length scales after deformation. Hierarchical multiple shear bands of high number density were observed after bending, introducing complex but periodically distributed residual strain. Pair distribution function analysis revealed that the connectivity of the short-range clusters on the medium-range scale determines the packing density difference between the tension side and the compression side in the sample after bending. In-situ synchrotron X-ray diffraction study also revealed a transformation of connection modes among short-range clusters under uniaxial tension and compression, which is consistent with those of triaxial tension/compression parts upon bending in Pd 82 Si 18 glassy alloys. The nanoscale heterogeneities for metallic glasses after deformation observed by small-angle scattering and transmission electron microscopy may be attributed to the nanoscale amorphous phase separation and interacting multiple shear bands enhanced by plastic deformation. Our findings suggested that the enhancement of hierarchical heterogeneous structure on multiple length scales may explain the excellent plasticity of Pd-Si glassy alloys, deepening the understanding of structure-property relation during plastic deformation in metallic glasses.

36 MATERIALS SCIENCE↗