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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 397 records · Page 22
All sourcesNASA NTRSDOE OSTI
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 OSTI2016

Microstructural characterization of random packings of cubic particles

Understanding the properties of random packings of solid objects is of critical importance to a wide variety of fundamental scientific and practical problems. The great majority of the previous works focused, however, on packings of spherical and sphere-like particles. We report the first detailed simulation and characterization of packings of non-overlapping cubic particles. Such packings arise in a variety of problems, ranging from biological materials, to colloids and fabrication of porous scaffolds using salt powders. In addition, packing of cubic salt crystals arise in various problems involving preservation of pavements, paintings, and historical monuments, mineral-fluid interactions, CO 2 sequestration in rock, and intrusion of groundwater aquifers by saline water. Not much is known, however, about the structure and statistical descriptors of such packings. We have developed a version of the random sequential addition algorithm to generate such packings, and have computed a variety of microstructural descriptors, including the radial distribution function, two-point probability function, orientational correlation function, specific surface, and mean chord length, and have studied the effect of finite system size and porosity on such characteristics. Here, the results indicate the existence of both spatial and orientational long-range order in the packing, which is more distinctive for higher packing densities.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Cyclotris(paraquat‐ p ‐phenylenes)

Abstract Reported here is the synthesis, solid‐state characterization, and redox properties of new triangular, threefold symmetric, viologen‐containing macrocycles. Cyclotris(paraquat‐ p ‐phenylene) ( CTPQT 6+ ) and cyclotris(paraquat‐ p ‐1,4‐dimethoxyphenylene) ( MCTPQT 6+ ) were prepared and their X‐ray single‐crystal (super)structures reveal intricate three‐dimensional packing. MCTPQT 6+ results in nanometer‐sized channels, in contrast with its parent counterpart CTPQT 6+ which crystallizes as a couple of polymorphs in the form of intercalated assemblies. In the solid state, MCTPQT 3(.+) exhibits stacks between the 1,4‐dimethoxyphenylene and bipyridinium radical cations, providing new opportunities for the manipulation and control of the recognition motif associated with viologen radical cations. These redox‐active cyclophanes demonstrate that geometry‐matching and weak intermolecular interactions are of paramount importance in dictating the formation of their intricate solid‐state superstructures.

Anamimoghadam, Ommid↗
DOE OSTI2021

High‐Pressure Characterization of Melt‐Castable Energetic Materials: Bis(Nitroxymethylisoxazolyl) Furoxan (DNDIF)

Abstract The high‐pressure behavior of bis(nitroxymethylisoxazolyl) furoxan (DNDIF) was studied at ambient temperature and pressures approaching 30 GPa by Raman spectroscopy and powder X‐ray diffraction. There was no evidence of a phase change observed over this pressure range, indicating that the ambient structure of DNDIF remains stable up to conditions similar to the detonation pressure of the material. Such findings suggest that this melt‐castable explosive may be used in the replacement of 2,4,6‐trinitrotoluene (TNT) in energetic formulations without the concern of uncontrolled polymorphism that might otherwise affect the performance and safety of the munition. Additionally, empirical understanding of the effect of different structural motifs in the crystal packing builds on understanding of what macroscale features are desirable for future materials and gets us closer to the design of future novel energetics.

Bennion, Jonathan C.↗
DOE OSTI2024

Nondestructive Analysis of Commercial Batteries

Electrochemical batteries play a crucial role for powering portable electronics, electric vehicles, large-scale electric grids, and future electric aircraft. However, key performance metrics such as energy density, charging speed, lifespan, and safety raise significant consumer concerns. Enhancing battery performance hinges on a deep understanding of their operational and degradation mechanisms, from material composition and electrode structure to large-scale pack integration, necessitating advanced characterization methods. These methods not only enable improved battery performance but also facilitate early detection of substandard or potentially hazardous batteries before they cause serious incidents. Here, this review comprehensively examines the operational principles, applications, challenges, and prospects of cutting-edge characterization techniques for commercial batteries, with a specific focus on in situ and operando methodologies. Furthermore, it explores how these powerful tools have elucidated the operational and degradation mechanisms of commercial batteries. By bridging the gap between advanced characterization techniques and commercial battery technologies, this review aims to guide the design of more sophisticated experiments and models for studying battery degradation and enhancement.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Lateral Standing of the Pentacene Derivative 5,6,7-Trithiapentacene-13-one on Gold: A Combined STM, DFT, and NC-AFM Study

In this paper, high resolution scanning tunneling microscopy investigation of the pentacene derivative, 5,6,7-trithiapentacene-13-one (TTPO), on close-packed gold surfaces reveals nanoscale structures ranging from molecular chains at low coverage to highly ordered self-assembled molecular monolayers. Robust, thermally stable, and highly inert to photo-oxidation, TTPO is a promising organic semiconductor with potential applications in high-temperature photovoltaic devices. When adsorbed on a gold electrode, experiment and first-principle computation reveal a novel 3-D angular assembly of the TTPO molecules, with the long axis of the molecule parallel to the gold surface, distinctive from previously observed pentacene and pentacene derivative assemblies. Structures assembled are angularly dependent on TTPO molecular interactions while commensurate with the underlying gold substrate, allowing for potential tailoring of π-molecular orbital overlap through tilt-angle control. Finally, rigorous noncontact atomic force microscopy analysis was used to experimentally determine the molecular tilt of the molecule at 5 K, consistent with the calculated and observed structures at room temperature.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Automated TEM Reveals Intercrystalline Correlations of Conjugated Polymers

Transmission electron microscopy (TEM) continues to transform polymer science by revealing key aspects of chain packing, phase separation and nanoscale structure. The development of instrumentation and data analyses tools is driving the field forward and enabling new experiments. Here, we use automated high-resolution TEM (HRTEM) and image processing to identify the structure of a conjugated polymer used in organic electronics. Analysis of more than 600 HRTEM images reveals lattice parameters and orientation correlations between crystals, including the preferred alignment of neighboring crystals along the same crystallographic direction that is likely the result of liquid crystalline order.

Fair, Ryan A. [Pennsylvania State University, Univ↗
DOE OSTI2017

Tailorable Exciton Transport in Doped Peptide–Amphiphile Assemblies

Light-harvesting biomaterials are an attractive target in photovoltaics, photocatalysis, and artificial photosynthesis. Through peptide self-assembly, complex nanostructures can be engineered to study the role of chromophore organization during light absorption and energy transport. To this end, we demonstrate the one-dimensional transport of excitons along naturally occurring, light-harvesting, Zn-protoporphyrin IX chromophores within self-assembled peptide-amphiphile nanofibers. The internal structure of the nanofibers induces packing of the porphyrins into linear chains. We find that this peptide assembly can enable long-range exciton diffusion, yet it also induces the formation of excimers between adjacent molecules, which serve as exciton traps. Electronic coupling between neighboring porphyrin molecules is confirmed by various spectroscopic methods. The exciton diffusion process is then probed through transient photoluminescence and absorption measurements and fit to a model for one-dimensional hopping. Because excimer formation impedes exciton hopping, increasing the interchromophore spacing allows for improved diffusivity, which we control through porphyrin doping levels. We show that diffusion lengths of over 60 nm are possible at low porphyrin doping, representing an order of magnitude improvement over the highest doping fractions.

diffusion↗
DOE OSTI2019

Wettability Effects on Primary Drainage Mechanisms and NAPL Distribution: A Pore-Scale Study

The pore-scale processes governing water drainage behavior in porous media have implications for geoscience multiphase scenarios including carbon capture and storage, contaminant site remediation, oil recovery, and vadose zone processes. However, few studies report directly observed pore-scale water drainage phenomena in 3-D soils. This knowledge gap limits our ability to verify assumptions underlying existing models and develop optimal solutions. As such, this paper utilizes synchrotron X-ray microtomography to present an experimental pore-scale examination of nonaqueous phase liquid (NAPL)/water distribution along a primary drainage front as dense NAPL was injected upward into water wetting (WW) and intermediate wetting (IW) sand-packed columns. Pore-network structures were extracted from imaged data sets and mapped onto segmented NAPL/water data sets which allowed quantitative examinations of wettability impacts on (a) the extent to which NAPL fills individual pore bodies and (b) relationships between pore size and the phase occupying the pore, with both considered as a function of distance (and capillary pressure) relative to the NAPL front. These results revealed that several hypotheses treating IW sand similarly to WW sands are simplistic. IW systems exhibited a sequence of pore filling that deviated from traditional capillary pressure-based model predictions: NAPL invades smaller pores, while larger, adjacent pores are bypassed leaving multipore residual water ganglia. NAPL pore saturations were close to 1 and did not change with capillary pressure in IW systems. Overall, the results illustrate how a relatively small change in operative contact angle alters NAPL distribution during water drainage, with important implications for geoscience multiphase flow scenarios.

58 GEOSCIENCES↗
DOE OSTI2019

Synthetic control over orientational degeneracy of spacer cations enhances solar cell efficiency in two-dimensional perovskites

Two-dimensional perovskites have emerged as more intrinsically stable materials for solar cells. Chemical tuning of spacer organic cations has attracted great interest due to their additional functionalities. However, how the chemical nature of the organic cations affects the properties of two-dimensional perovskites and devices is rarely reported. Here we demonstrate that the selection of spacer cations (i.e., selective fluorination of phenethylammonium) affects the film properties of two-dimensional perovskites, leading to different device performance of two-dimensional perovskite solar cells (average n = 4). Structural analysis reveals that different packing arrangements and orientational disorder of the spacer cations result in orientational degeneracy and different formation energies, largely explaining the difference in film properties. This work provides key missing information on how spacer cations exert influence on desirable electronic properties and device performance of two-dimensional perovskites via the weak and cooperative interactions of these cations in the crystal lattice.

14 SOLAR ENERGY↗
DOE OSTI2026

Supramolecular assembly of molecular wires alternating crown ethers and metal–halide complexes

Metal–halide complexes serve as key emissive centres in halide perovskites; however, precise control over their spatial organization through bottom-up assembly is challenging. Here we show that a crown-ether-assisted supramolecular assembly strategy can alternatingly connect metal–halide complexes and (crown ether@A) 2+ (where ‘A’ is an alkaline earth metal cation) complexes into a one-dimensional molecular wire, which can then be packed into a hexagonal crystal structure. This process resulted in the creation of an (18C6@Ba)MnBr 4 single crystal with green emission, achieving over 80% photoluminescence quantum yield and a narrow full width at half maximum. In addition, the non-centrosymmetric crystal structure gave rise to strong nonlinear optical responses, including second-harmonic generation. This versatile supramolecular assembly approach could be generalized to create various [M(I)X 2 ] − , [M(I)X 3 ] 2− , [M(II)X 4 ] 2− and [M(III)X 5 ] 2− molecular wires, broadening the potential for diverse emission colours and distinct optical properties. This strategy provides a general design principle for constructing supramolecular metal–halide building blocks with diverse optical functionalities.

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

Robust and conductive two-dimensional metal-organic frameworks with exceptionally high volumetric and areal capacitance

For miniaturized capacitive energy storage, volumetric and areal capacitances are more important metrics than gravimetric ones because of the constraints imposed by device volume and chip area. Typically used in commercial supercapacitors, porous carbons, although they provide a stable and reliable performance, lack volumetric performance because of their inherently low density and moderate capacitances. In this paper, we report a high-performing electrode based on conductive hexaaminobenzene (HAB)-derived two-dimensional metal-organic frameworks (MOFs). In addition to possessing a high packing density and hierarchical porous structure, these MOFs also exhibit excellent chemical stability in both acidic and basic aqueous solutions, which is in sharp contrast to conventional MOFs. Submillimetre-thick pellets of HAB MOFs showed high volumetric capacitances up to 760 F cm -3 and high areal capacitances over 20 F cm -2 . Furthermore, the HAB MOF electrodes exhibited highly reversible redox behaviours and good cycling stability with a capacitance retention of 90% after 12,000 cycles. In conclusion, these promising results demonstrate the potential of using redox-active conductive MOFs in energy-storage applications.

25 ENERGY STORAGE↗
DOE OSTI2016

The impact of electron correlations on the energetics and stability of silicon nanoclusters

The first-principles prediction of stable nanocluster structure is often hampered by the existence of many isomer configurations with energies close to the ground state. This fact attaches additional importance to many-electron effects beyond density functional theory (DFT), because their contributions can change a subtle energy order of competitive structures. To analyze this problem, we consider, as an example, the energetics of silicon nanoclusters passivated by hydrogen Si{sub 10}H{sub 2n} (0 ≤ n ≤ 11), where passivation changes the structure from compact to loosely packed and branched. Our calculations performed with DFT, hybrid functionals, and Hartree-Fock methods, as well as by the GW approximation, confirm a considerable sensitivity of isomer energy ordering to many-electron effects.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Three dimensional metafilms with dual channel unit cells

Three-dimensional (3D) metafilms composed of periodic arrays of silicon unit cells containing single and multiple micrometer-scale vertical split ring resonators (SRRs) per unit cell were fabricated. In contrast to planar and stacked planar structures, these 3D metafilms have a thickness t ~λ d /4, allowing for classical thin film effects in the long wavelength limit. The infrared specular far-field scattering response was measured for metafilms containing one and two resonators per unit cell and compared to numerical simulations. Excellent agreement in the frequency region below the onset of diffractive scattering was obtained. For dense arrays of unit cells containing single SRRs, normally incident linearly polarized plane waves which do not excite a resonant response result in thin film interference fringes in the reflected spectra and are virtually indistinguishable from the scattering response of an undecorated array of unit cells. For the resonant linear polarization, the specular reflection for arrays is highly dependent on the SRR orientation on the vertical face for gap-up, gap-down, and gap-right orientations. For dense arrays of unit cells containing two SRRs per unit cell positioned on adjacent faces, the specular reflection spectra are slightly modified due to near-field coupling between the orthogonally oriented SRRs but otherwise exhibit reflection spectra largely representative of the corresponding single-SRR unit cell structures. Lastly, the ability to pack the unit cell with multiple inclusions which can be independently excited by choice of incident polarization suggests the construction of dual-channel films where the scattering response is selected by altering the incident polarization.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Experimental investigation of cross flow mixing in a randomly packed bed and streamwise vortex characteristics using particle image velocimetry and proper orthogonal decomposition analysis

The study of flow and heat transfer through porous media or randomly packed beds is important as these configurations are widely used in many engineering applications, for example, heat energy storage, chemical catalytic reactors, and nuclear reactors. The flow mixing characteristics in a cross-flow plane of a facility with randomly packed spheres at an aspect ratio of 6.3 were experimentally investigated. The velocity fields at several regions of the cross-flow plane located in the vicinity of the wall and in the pores between spheres were obtained by applying the matched-index-of-refraction and time-resolved particle image velocimetry (TR-PIV) techniques for Reynolds numbers ranging from 700 to 1700. The TR-PIV results revealed various flow patterns in the transverse plane of the packed spheres, including swirling flow structures aligned with the axial flow direction, a strong bypass flow near the enclosure wall, and a circulation region created when the bypass flow ejected into a large spatial gap. When the Reynolds number was increased, the peaks of root-mean-square fluctuating velocities, $u'_{rms}$ and $v'_{rms}$, were found to increase approximately at the same ratio as the increase in Reynolds number, and the magnitude of the Reynolds stress increased considerably. In addition, the characteristics of flow mixing in different flow regions were investigated via the two-point cross-correlation of fluctuating velocities. Using Taylor’s hypothesis, the vorticity iso-surfaces were constructed. Thus, constructed iso-surfaces showed that shear layers generated from the bypass flow gaps were stretched, broken into smaller flow structures, and then evolved as vortex pairs when entering the neighboring gaps. The results obtained by applying proper orthogonal decomposition (POD) analysis to the velocity fields showed that the statistically dominant flow structures had approximately the same size and shape as those depicted by Taylor’s hypothesis. Vortex characteristics, such as populations, spatial distributions, and strengths, for various spatial regions and Reynolds numbers were obtained by a combination of POD analysis and vortex identification.

42 ENGINEERING↗
DOE OSTI2019

Theoretical investigation of relaxation dynamics in the Au 18 (SH) 14 thiolate-protected gold nanocluster

Experimental findings of Au 18 (GSH) 14 as a photosensitizer with the highest potential compared to other glutathione-protected clusters demand understanding the photophysics and relaxation dynamics of the Au 18 (SR) 14 cluster. To this end, we perform ab initio real-time nonadiabatic molecular dynamics simulations on Au 18 (SH) 14 to investigate its relaxation dynamics compared to the well-studied [Au 25 (SR) 18 ] -1 relaxation dynamics. In this work, the excitations covering up to ~2.6 eV in the optical absorption spectrum are analyzed to understand the electronic relaxation process of the Au 18 (SH) 14 cluster. The ground state growth times of Au 18 (SH) 14 are several orders of magnitude shorter than the growth times observed for the [Au 25 (SH) 18 ] -1 nanocluster. The S 1 (HOMO-LUMO) state gives the slowest decay time (~11 ps) among all the states (S 1 –S 30 ) considered similar to [Au 25 (SH) 18 ] -1 . However, the S 1 state in Au 18 (SH) 14 is a semiring-to-core charge transfer state, whereas S 1 in the [Au 25 (SH) 18 ] -1 cluster is a core-to-core transition. The remaining higher excited states have very short decay time constants less than 1.4 ps except for S 2 which has the second slowest decay of 6.4 ps. The hole relaxations are faster than the electron relaxations in Au 18 (SH) 14 due to the closely packed HOMOs in the electronic structure. Radiative relaxations are also examined using the time-dependent density functional theory method, and the excited state emission energy and lifetime are found to be in good agreement with experiment

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗