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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Understanding the Stabilization and Tunability of Divalent Europium 2.2.2B Cryptates

Lanthanides such as europium with more accessible divalent states are useful for studying redox stability afforded by macrocyclic organic ligands. Substituted cryptands, such as 2.2.2B cryptand, that increase the oxidative stability of divalent europium also provide coordination environments that support synthetic alterations of Eu(II) cryptate complexes. Two single crystal structures were obtained containing nine-coordinate Eu(II) 2.2.2B cryptate complexes that differ by a single coordination site, the occupation of which is dictated by changes in reaction conditions. A crystal structure containing a [Eu(2.2.2B)Cl] + complex is obtained from a methanol–THF solvent mixture, while a methanol–acetonitrile solvent mixture affords a [Eu(2.2.2B)(CH 3 OH)] 2+ complex. While both crystals exhibit the typical blue emission observed in most Eu(II) containing compounds as a result of 4f 6 5d 1 to 4f 7 transitions, computational results show that the substitution of a Cl– anion in the place of a methanol molecule causes mixing of the 5d excited states in the Eu(II) 2.2.2B cryptate complex. Additionally, magnetism studies reveal the identity of the capping ligand in the Eu(II) 2.2.2B cryptate complex may also lead to exchange between Eu(II) metal centers facilitated by π-stacking interactions within the structure, slightly altering the anticipated magnetic moment. Finally, the synthetic control present in these systems makes them interesting candidates for studying less stable divalent lanthanides and the effects of precise modifications of the electronic structures of low valent lanthanide elements.

Anions↗
DOE OSTI2018

Structural Tunability of Multicompartment Micelles as a Function of Lipophilic–Fluorophilic Block Length Ratio

Structural variation in multicompartment micelles consisting of lipophilic–hydrophilic–fluorophilic (hereafter referred to as BAC) triblock copolymers is investigated using the dissipative particle dynamics simulation method. It is demonstrated from our results that the structure of BAC multicompartment micelles is effectively tuned as a function of the lipophilic–fluorophilic ratio parameter, here termed $R_1$, of the constituent linear triblock copolymers. In particular, a morphological deviation from onion-like ABC micelles arises in BAC micelle systems as $R_1$ increases. The morphologies of BAC micelles with $R_1\ll$1 or $R_1\gg$1 display striking similarities, with the only notable difference being an inversion of the lipophilic and fluorophilic regions. When $R\approx$ 1, segmented worm-like structures with multiple cores are favored in BAC micelle systems. Through this study, it is confirmed that the block length ratio is an effective control parameter to tune the structure of multicompartment micelles.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Tunable Polaron Distortions Control the Extent of Halide Demixing in Lead Halide Perovskites

Photoinduced phase separation in mixed halide perovskites emerges from their electro-mechanical properties and high ionic conductivities, resulting in photoinduced I$^-$ rich charge carrier traps that diminish photovoltaic performance. Whether photoinduced phase separation stems from the polycrystalline microstructure or is an intrinsic material property has been an open question. We investigate the nanoscale photoinduced behavior of single-crystal mixed Br$^-$/I$^-$ methylammonium (MA + ) lead halide perovskite (MAPb(Br x I 1- x ) 3 ) nanoplates, eliminating effects from extended structural defects. Even in these nanoplates, we find that phase separation occurs, resulting in I$^-$rich clusters that are nucleated stochastically and stabilized by polarons. Upon lowering the electron-phonon coupling strength by partially exchanging MA + for Cs + , a phase-separated steady state is not reached, nevertheless transient I$^-$ clustering still occurs. Our results, supported by multiscale modeling, demonstrate that photoinduced phase separation is an intrinsic property of mixed halide perovskites, the extent and dynamics of which depends on the electron-phonon coupling strength.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Direct Measurement of the Tunable Electronic Structure of Bilayer MoS 2 by Interlayer Twist

Using angle-resolved photoemission on micrometer-scale sample areas, we directly measure the interlayer twist angle-dependent electronic band structure of bilayer molybdenum-disulfide (MoS 2 ). Our measurements, performed on arbitrarily stacked bilayer MoS 2 flakes prepared by chemical vapor deposition, provide direct evidence for a downshift of the quasiparticle energy of the valence band at the Brillouin zone center ($\bar{Γ}$ point) with the interlayer twist angle, up to a maximum of 120 meV at a twist angle of ~40°. Our direct measurements of the valence band structure enable the extraction of the hole effective mass as a function of the interlayer twist angle. While our results at $\bar{Γ}$agree with recently published photoluminescence data, our measurements of the quasiparticle spectrum over the full 2D Brillouin zone reveal a richer and more complicated change in the electronic structure than previously theoretically predicted. The electronic structure measurements reported here, including the evolution of the effective mass with twist-angle, provide new insight into the physics of twisted transition-metal dichalcogenide bilayers and serve as a guide for the practical design of MoS 2 optoelectronic and spin-/valley-tronic devices.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Toward Computation-Guided Design of Tunable Organic-Inorganic CdS Quantum Dot Binary Superlattices

Combining the advantages of structural programmability in sequence-defined biomimetic molecules and the controllable packing geometry in nanoparticle superlattices, we demonstrate a self-assembled organic-inorganic superlattice whose structure can be altered with the slightest change in the sequence of the organic counterpart. Here, oleate-coated CdS quantum dots (QDs) form a square-packed superlattice with a 1:1 molar equivalence of a di-block amphiphilic peptoid (Nbrpe6Dig) in chloroform. In contrast, no apparent structure is observed in the organic solvent alone. Based on theoretical evidence, we show that the assembly is a binary superlattice where both the CdS QDs and the peptoids serve as building blocks and further predict a correlation between the superlattice structure and the peptoid sequence. The computationally guided prediction is validated by experiments where superlattice transformation is observed with modified peptoids. The mechanism identified in our work inspires new ways to control and tune organic-inorganic hybrid nanomaterial self-assembly.

Qi, Xin↗
DOE OSTI2017

Design of Heterogeneous Chalcogenide Nanostructures with Pressure-Tunable Gaps and without Electronic Trap States

Heterogeneous nanostructures, such as quantum dots (QDs) embedded in solid matrices or core–shell nanoparticles, are promising platforms for a wide variety of applications, including phosphors with increased quantum yield, photocatalysis, and solar energy conversion. However, characterizing and controlling their interfacial morphology and defects, which greatly influence their electronic properties, have proven difficult in numerous cases. Here we carried out atomistic calculations on chalcogenide nanostructured materials, i.e., PbSe QDs in CdSe matrices and CdSe embedded in PbSe, and we established how interfacial and core structures affect their electronic properties. In particular, we showed that defects present at interfaces of PbSe nanoparticles and CdSe matrices give rise to detrimental intragap states, degrading the performance of photovoltaic devices. Instead, the electronic gaps of the inverted system (CdSe dots in PbSe) are clean, indicating that this material has superior electronic properties for solar applications. In addition, our calculations predicted that the core structure of CdSe and in turn its band gap may be tuned by applying pressure to the PbSe matrix, providing a means to engineering the properties of new functional materials.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2020

Multifunctional Tunable Polymethacrylates for Enhanced Shear Stability and Wear Prevention

This paper describes the design, synthesis, and characterization of linear, polar, and non-polar polymethacrylates designed for use as lubricant viscosity index improvers with enhanced shear and anti-wear resistance. The polymers were prepared via Reversible Addition-Fragmentation Chain Transfer (RAFT) to obtain relatively low, narrow, molecular weights, with random polar moieties. The resulting polymers were evaluated as oil solutions to determine their viscosity index, shear stability performance, and antiwear characteristics. The polymers had molecular weights (Mw) ranging from 120-170 kDa, and the resulting viscosity indexes (VIs) in general tracked the Mw. Although the VIs were modest (140-189), all polymers displayed higher values than a commercial product designed for similar applications, both at 2% (w/w) and when kinematic viscosities (KVs) were normalized to the lowest KV100 of ~5cSt. One of the imidazole-containing polymers displayed an anomalously high VI for a low apparent Mw. As hypothesized, many of the polar polymers demonstrated substantial wear reduction compared to the non-polar homopolymers or a commercial benchmark. The low-molecular-weight imidazole-containing polymer produced less than 4% of the wear displayed by the commercial standard. The higher molecular weight polymers containing imidazole, hydroxy group and amino group also produced as little as 10% of the wear shown by the benchmark. The strategy demonstrated the benefit of low, narrow, molecular weight polymers to achieve good shear stability in viscosity modifiers while minimizing wear, rendering them suitable for fluid-power applications.

friction modifiers↗