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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 OSTI2013

Multifield optimization intensity-modulated proton therapy (MFO-IMPT) for prostate cancer: Robustness analysis through simulation of rotational and translational alignment errors

To evaluate the dosimetric consequences of rotational and translational alignment errors in patients receiving intensity-modulated proton therapy with multifield optimization (MFO-IMPT) for prostate cancer. Ten control patients with localized prostate cancer underwent treatment planning for MFO-IMPT. Rotational and translation errors were simulated along each of 3 axes: anterior-posterior (A-P), superior-inferior (S-I), and left-right. Clinical target-volume (CTV) coverage remained high with all alignment errors simulated. Rotational errors did not result in significant rectum or bladder dose perturbations. Translational errors resulted in larger dose perturbations to the bladder and rectum. Perturbations in rectum and bladder doses were minimal for rotational errors and larger for translational errors. Rectum V45 and V70 increased most with A-P misalignment, whereas bladder V45 and V70 changed most with S-I misalignment. The bladder and rectum V45 and V70 remained acceptable even with extreme alignment errors. Even with S-I and A-P translational errors of up to 5 mm, the dosimetric profile of MFO-IMPT remained favorable. MFO-IMPT for localized prostate cancer results in robust coverage of the CTV without clinically meaningful dose perturbations to normal tissue despite extreme rotational and translational alignment errors.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2013

Enzyme sequence similarity improves the reaction alignment method for cross-species pathway comparison

Pathway-based information has become an important source of information for both establishing evolutionary relationships and understanding the mode of action of a chemical or pharmaceutical among species. Cross-species comparison of pathways can address two broad questions: comparison in order to inform evolutionary relationships and to extrapolate species differences used in a number of different applications including drug and toxicity testing. Cross-species comparison of metabolic pathways is complex as there are multiple features of a pathway that can be modeled and compared. Among the various methods that have been proposed, reaction alignment has emerged as the most successful at predicting phylogenetic relationships based on NCBI taxonomy. We propose an improvement of the reaction alignment method by accounting for sequence similarity in addition to reaction alignment method. Using nine species, including human and some model organisms and test species, we evaluate the standard and improved comparison methods by analyzing glycolysis and citrate cycle pathways conservation. In addition, we demonstrate how organism comparison can be conducted by accounting for the cumulative information retrieved from nine pathways in central metabolism as well as a more complete study involving 36 pathways common in all nine species. Our results indicate that reaction alignment with enzyme sequence similarity results in a more accurate representation of pathway specific cross-species similarities and differences based on NCBI taxonomy.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2025

Reconfigurable structural color by reversible switching of colloidal discoid liquid crystal alignment

Combining the effects of alternating-current (AC) electric fields and sedimentation reconfigures colloidal discoids between planar and homeotropic orientational alignments, thereby controlling the material’s structural color. Here, we self-assemble micrometer-size polystyrene discoids in an isopropanol-water mixture. After sedimentation, the discoids adopt a homeotropic alignment, with the minor axis perpendicular to the substrate. Adding an AC electric field (1 kHz) of ≥0.50 V switches the discoids to planar alignment—with the minor axis parallel to the substrate—within ∼100 s. Removing the field switches them back to homeotropic alignment within ∼300 s. Kinetic modeling of the field-induced torques yields good agreement with these measurements. The peak wavelength and intensity of the crystal’s diffraction response shift significantly upon reconfiguration; scattering simulation predicts these shifts. The reconfiguration is maintained for at least 10 cycles. This method is a simple, scalable avenue to reconfigure the optical properties of colloidal crystals produced from simple dielectric spheroids.

colloidal crystals↗
DOE OSTI2026

Constructing field-aligned coordinate systems for gyrokinetic simulations of tokamaks in X-point geometries

Structures in tokamak plasmas are elongated along the direction of the magnetic field and short in the directions perpendicular to the magnetic field. Many tokamak simulation codes take advantage of this by using a field-aligned coordinate system. However, field-aligned coordinate systems have a coordinate singularity at magnetic X-points where the poloidal magnetic field vanishes, which makes it difficult to use field-aligned coordinate systems when simulating the core and scrape-off layer simultaneously. Here, we present an algorithm for grid generation and computing geometric quantities in a standard field-aligned coordinate system that avoids the singularity and allows one to conduct two-dimensional gyrokinetic axisymmetric simulations in X-point geometries. Convergence tests of advection, boundary value problems and geometric quantities all show greater than first-order convergence even in the vicinity of the X-point. We also demonstrate the geometric consistency of our algorithm with an example simulation of the spherical tokamak for energy production, which shows machine-precision particle conservation.

fusion plasma↗
DOE OSTI2019

Effect of Surface Alignment on Connectivity in Phosphonium-Containing Diblock Copolymer Anion-Exchange Membranes

The performance of ion-exchange membranes in fuel cells is critically linked to their ion-conducting morphology. In this report, we analyzed the connectivity of anion-exchange membranes (AEMs) by electrostatic force microscopy (EFM). As a tapping-mode AFM-based technique, EFM probes height, phase, and electrostatic force gradient through two-pass interleave scans, which reveals the direct relationship between membrane surface morphology and connectivity of the ionic domain. The AEMs are diblock copolymers of a polyisoprene (PIp) block and a polystyrenic block containing the phosphonium ion (P(R3P+)MS). Different alignments of cylinders were observed in the bulk and on the surface for AEMs with different ionexchange capacities (IECs) and preparation methods. The impacts of the cylinder alignment on the connectivity of the ionic domain were then investigated by EFM. For AEM 13 with IEC = 0.44 mmol/g and a hexagonal morphology, cylinders aligned parallel to the surface, which led to many disconnected regions observed throughout the membrane. In contrast, the perpendicularly aligned channels of AEM 16 with IEC = 0.87 mmol/g consisted only of a well-connected ionic phase throughout the membrane.

25 ENERGY STORAGE↗
DOE OSTI2018

Composite Nature of Layered Hybrid Perovskites: Assessment on Quantum and Dielectric Confinements and Band Alignment

Layered hybrid organic–inorganic perovskites (HOPs) have re-emerged as potential technological solutions for next-generation photovoltaic and optoelectronic applications. Their two-dimensional (2D) nature confers them a significant flexibility and results in the appearance of quantum and dielectric confinements. Such confinements are at the origin of their fascinating properties, and understanding them from a fundamental level is of paramount importance for optimization. Here, we provide an in-depth investigation of band alignments of 2D HOP allowing access to carriers’ confinement potentials. 2D HOPs are conceptualized as composite materials in which pseudoinorganic and -organic components are defined. In this way, computational modeling of band alignments becomes affordable using first-principles methods. First, we show that the composite approach is suitable to study the position-dependent dielectric profiles and enables clear differentiation of the respective contributions of inorganic and organic components. Then we apply the composite approach to a variety of 2D HOPs, assessing the impact on the confinement potentials of well and barrier thickness, of the nature of the inorganic well, and of structural transitions. Using the deduced potentials, we further discuss the limitations of the effective mass approximation, scrutinizing the electronic properties of this family of composite materials. Our simulations demonstrate type-I dominant band alignment in 2D HOPs. Finally, we outline design principles on band alignment toward achieving specific optoelectronic properties. Furthermore, we present alternative theoretical methods to inspect the properties of 2D hybrid perovskites and expect that the composite approach will be applicable to other classes of layered materials.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Quasiparticle Level Alignment for Photocatalytic Interfaces

Electronic level alignment at the interface between an adsorbed molecular layer and a semiconducting substrate determines the activity and efficiency of many photocatalytic materials. Standard density functional theory (DFT)-based methods have proven unable to provide a quantitative description of this level alignment. This requires a proper treatment of the anisotropic screening, necessitating the use of quasiparticle (QP) techniques. However, the computational complexity of QP algorithms has meant a quantitative description of interfacial levels has remained elusive. We provide a systematic study of a prototypical interface, bare and methanol-covered rutile TiO2(110) surfaces, to determine the type of many-body theory required to obtain an accurate description of the level alignment. This is accomplished via a direct comparison with metastable impact electron spectroscopy (MIES), ultraviolet photoelectron spectroscopy (UPS), and two-photon photoemission (2PP) spectroscopy. We consider GGA DFT, hybrid DFT, and G0W0, scQPGW1, scQPGW0, and scQPGW QP calculations. Our results demonstrate that G0W0, or our recently introduced scQPGW1 approach, are required to obtain the correct alignment of both the highest occupied and lowest unoccupied interfacial molecular levels (HOMO/LUMO). These calculations set a new standard in the interpretation of electronic structure probe experiments of complex organic molecule/semiconductor interfaces.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2023

Self-Assembly of Atomically Aligned Nanoparticle Superlattices from Pt–Fe 3 O 4 Heterodimer Nanoparticles

Multicomponent nanoparticle superlattices (SLs) promise the integration of nanoparticles (NPs) with remarkable electronic, magnetic, and optical properties into a single structure. Here, we demonstrate that heterodimers consisting of two conjoined NPs can self-assemble into novel multicomponent SLs with a high degree of alignment between the atomic lattices of individual NPs, which has been theorized to lead to a wide variety of remarkable properties. Specifically, by using simulations and experiments, we show that heterodimers composed of larger Fe 3 O 4 domains decorated with a Pt domain at one vertex can self-assemble into an SL with long-range atomic alignment between the Fe 3 O 4 domains of different NPs across the SL. The SLs show an unanticipated decreased coercivity relative to nonassembled NPs. In situ scattering of the self-assembly reveals a two-stage mechanism of self-assembly: translational ordering between NPs develops before atomic alignment. Here our experiments and simulation indicate that atomic alignment requires selective epitaxial growth of the smaller domain during heterodimer synthesis and specific size ratios of the heterodimer domains as opposed to specific chemical composition. This composition independence makes the self-assembly principles elucidated here applicable to the future preparation of multicomponent materials with fine structural control.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2014

Molecular Electronic Level Alignment at Weakly Coupled Organic Film/Metal Interfaces

Electronic level alignment at interfaces of molecular materials with inorganic semiconductors and metals controls many interfacial phenomena. How the intrinsic properties of the interacting systems define the electronic structure of their interface remains one of the most important problems in molecular electronics and nanotechnology that can be solved through a combination of surface science experimental techniques and theoretical modeling. In this article, we address this fundamental problem through experimental and computational studies of molecular electronic level alignment of thin films of C6F6 on noble metal surfaces. The unoccupied electronic structure of C6F6 is characterized with single molecule resolution using low-temperature scanning tunneling microscopy-based constant-current distance-voltage spectroscopy. The experiments are performed on several noble metal surfaces with different work functions and distinct surface-normal projected band structures. In parallel, the electronic structures of the quantum wells (QWs) formed by the lowest unoccupied molecular orbital state of the C6F6 monolayer and multilayer films and their alignment with respect to the vacuum level of the metallic substrates are calculated by solving the Schrödinger equation for a semiempirical one-dimensional (1D) potential of the combined system using input from density functional theory. Our analysis shows that the level alignment for C6F6 molecules bound through weak van der Waals interactions to noble metal surfaces is primarily defined by the image potential of metal, the electron affinity of the molecule, and the molecule surface distance. We expect the same factors to determine the interfacial electronic structure for a broad range of molecule/metal interfaces.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2026

Alignment switching in 3D-printed smectic liquid crystal elastomers

Extrusion-based additive manufacturing has emerged as a powerful platform for designing shape-morphing materials through controlled orientation. However, existing approaches primarily rely on a single mode of flow-induced alignment, limiting orientation programmability. Herein, we present a direct-ink-writing approach for smectic liquid crystal elastics that exploits two distinct alignment modes within a single ink. The smectic ink exhibits shear- and temperature-dependent orientation switching, enabling molecular alignment either perpendicular or parallel to the print direction. Combined rheological, X-ray, and molecular dynamics analyses reveal that this alignment inversion arises from the preservation or collapse of smectic layers under flow. This reversible switching encodes both contractile and elongational actuation within individual filaments, greatly expanding the design freedom of printed liquid crystal elastomers. We demonstrate 2D and 3D structures with diverse programmed shape transformations, highlighting the potential of this platform for adaptive soft actuators and architected functional materials.

Lee, Jin Hyeong [Pusan National University, Busan,↗
DOE OSTI2017

Extreme Magneto-transport of Bulk Carbon Nanotubes in Sorted Electronic Concentrations and Aligned High Performance Fiber

We explored high-field (60 T) magneto-resistance (MR) with two carbon nanotube (CNT) material classes: (1) unaligned single-wall CNTs (SWCNT) films with controlled metallic SWCNT concentrations and doping degree and (2) CNT fiber with aligned, long-length microstructure. All unaligned SWCNT films showed localized hopping transport where high-field MR saturation definitively supports spin polarization instead of a more prevalent wave function shrinking mechanism. Nitric acid exposure induced an insulator to metal transition and reduced the positive MR component. Aligned CNT fiber, already on the metal side of the insulator to metal transition, had positive MR without saturation and was assigned to classical MR involving electronic mobility. Subtracting high-field fits from the aligned fiber’s MR yielded an unconfounded negative MR, which was assigned to weak localization. It is concluded that fluctuation induced tunnelling, an extrinsic transport model accounting for most of the aligned fiber’s room temperature resistance, appears to lack MR field dependence.

36 MATERIALS SCIENCE↗
DOE OSTI2021

DNCON2_Inter: predicting interchain contacts for homodimeric and homomultimeric protein complexes using multiple sequence alignments of monomers and deep learning

Deep learning methods that achieved great success in predicting intrachain residue-residue contacts have been applied to predict interchain contacts between proteins. However, these methods require multiple sequence alignments (MSAs) of a pair of interacting proteins (dimers) as input, which are often difficult to obtain because there are not many known protein complexes available to generate MSAs of sufficient depth for a pair of proteins. In recognizing that multiple sequence alignments of a monomer that forms homomultimers contain the co-evolutionary signals of both intrachain and interchain residue pairs in contact, we applied DNCON2 (a deep learning-based protein intrachain residue-residue contact predictor) to predict both intrachain and interchain contacts for homomultimers using multiple sequence alignment (MSA) and other co-evolutionary features of a single monomer followed by discrimination of interchain and intrachain contacts according to the tertiary structure of the monomer. We name this tool DNCON2_Inter. Allowing true-positive predictions within two residue shifts, the best average precision was obtained for the Top-L/10 predictions of 22.9% for homodimers and 17.0% for higher-order homomultimers. In some instances, especially where interchain contact densities are high, DNCON2_Inter predicted interchain contacts with 100% precision. We also developed Con_Complex, a complex structure reconstruction tool that uses predicted contacts to produce the structure of the complex. Using Con_Complex, we show that the predicted contacts can be used to accurately construct the structure of some complexes. Our experiment demonstrates that monomeric multiple sequence alignments can be used with deep learning to predict interchain contacts of homomeric proteins.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2019

Fabrication and 3D tomographic characterization of nanowire arrays and meshes with tunable dimensions from shear-aligned block copolymers

We demonstrate a scalable method to create metallic nanowire arrays and meshes over square-centimeter-areas with tunable sub-100 nm dimensions and geometries using the shear alignment of block copolymers. We use the block copolymer poly(styrene)- b -poly(2-vinyl pyridine) (PS–P2VP) since the P2VP block complexes with metal salts like Na 2 PtCl 4 , thereby enabling us to directly pattern nanoscale platinum features. We investigate what shear alignment processing parameters are necessary to attain high quality and well-ordered nanowire arrays and quantify how the block copolymer's molecular weight affects the resulting Pt nanowires’ dimensions and defect densities. Through systematic studies of processing parameters and scanning transmission electron microscopy (STEM) tomography, we determine that the equivalent of 2–3 monolayers of PS–P2VP are required to produce a single layer of well-aligned nanowires. The resulting nanowires’ widths and heights can be tuned between 11–27 nm and 9–50 nm, respectively, and have periodicites varying between 37 and 63 nm, depending on the choice of block copolymer molecular weight. We observe that the height-to-width ratio of the nanowires also increases with molecular weight, reaching a value of almost 2 with the largest dimensions fabricated. As a result, we demonstrate that an additional layer of Pt nanowires can be orthogonally aligned on top of and without disturbing an underlying layer, thereby enabling the fabrication of Pt nanowire meshes with tunable sub-100 nm dimensions and geometries over a cm 2 -area.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Design of a self-aligned, wide temperature range (300 mK-300 K) atomic force microscope/magnetic force microscope with 10 nm magnetic force microscope resolution

We describe the design of a wide temperature range (300 mK-300 K) atomic force microscope/magnetic force microscope with a self-aligned fibre-cantilever mechanism. An alignment chip with alignment groves and a special mechanical design are used to eliminate tedious and time consuming fibre-cantilever alignment procedure for the entire temperature range. A low noise, Michelson fibre interferometer was integrated into the system for measuring deflection of the cantilever. The spectral noise density of the system was measured to be ~12 fm/√Hz at 4.2 K at 3 mW incident optical power. Abrikosov vortices in BSCCO(2212) single crystal sample and a high density hard disk sample were imaged at 10 nm resolution to demonstrate the performance of the system.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2014

Characterization of reactively sputtered c-axis aligned nanocrystalline InGaZnO{sub 4}

Crystallinity and texturing of RF sputtered c-axis aligned crystal InGaZnO{sub 4} (CAAC IGZO) thin films were quantified using X-ray diffraction techniques. Above 190 °C, nanocrystalline films with an X-ray peak at 2θ = 30° (009 planes) developed with increasing c-axis normal texturing up to 310 °C. Under optimal conditions (310 °C, 10% O{sub 2}), films exhibited a c-axis texture full-width half-maximum of 20°. Cross-sectional high-resolution transmission electron microscopy confirmed these results, showing alignment variation of ±9° over a 15 × 15 nm field of view and indicating formation of much larger aligned domains than previously reported. At higher deposition temperatures, c-axis alignment was gradually lost as polycrystalline films developed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Effect of TiO{sub 2} thickness on nanocomposited aligned ZnO nanorod/TiO{sub 2} for dye-sensitized solar cells

The TiO{sub 2} films were deposited on glass substrate at different thicknesses with different deposition frequencies (1, 2, 3 and 4 times) using spin coating technique and their structural properties were investigated. Subsequently, the nanocomposited aligned ZnO nanorods and TiO{sub 2} were formed by deposited the TiO{sub 2} on top of aligned ZnO Nanorod on ITO-coated glass at different thicknesses using the same method of TiO{sub 2} deposited on glass substrate. The nanocomposited aligned ZnO nanorod/TiO{sub 2} were coated with different thicknesses of 900µm, 1815µm, 2710µm, 3620µm and ZnO without TiO{sub 2}. The dye-sensitized solar cells were fabricated from the nanocomposited aligned ZnO nanorod/TiO{sub 2} with thickness of 900µm, 1815µm, 2710µm and 3620µm and ZnO without TiO{sub 2} and their photovoltaic properties of the DSSCs were investigated. From the solar simulator measurement the solar energy conversion efficiency (η) of 2.543% under AM 1.5 was obtained for the ZnO nanorod/TiO{sub 2} photoanode-2710µm Dye-Sensitized solar cell.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2017

Energy level alignment at molecule-metal interfaces from an optimally tuned range-separated hybrid functional

The alignment of the frontier orbital energies of an adsorbed molecule with the substrate Fermi level at metal-organic interfaces is a fundamental observable of significant practical importance in nanoscience and beyond. Typical density functional theory calculations, especially those using local and semi-local functionals, often underestimate level alignment leading to inaccurate electronic structure and charge transport properties. Here, we develop a new fully self-consistent predictive scheme to accurately compute level alignment at certain classes of complex heterogeneous molecule-metal interfaces based on optimally tuned range-separated hybrid functionals. Starting from a highly accurate description of the gas-phase electronic structure, our method by construction captures important nonlocal surface polarization effects via tuning of the long-range screened exchange in a range-separated hybrid in a non-empirical and system-specific manner. We implement this functional in a plane-wave code and apply it to several physisorbed and chemisorbed molecule-metal interface systems. Our results are in quantitative agreement with experiments, the both the level alignment and work function changes. This approach constitutes a new practical scheme for accurate and efficient calculations of the electronic structure of molecule-metal interfaces.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Vapor-to-glass preparation of biaxially aligned organic semiconductors

Physical vapor deposition (PVD) provides a route to prepare highly stable and anisotropic organic glasses that are utilized in multi-layer structures such as organic light-emitting devices. While previous work has demonstrated that anisotropic glasses with uniaxial symmetry can be prepared by PVD, here, we prepare biaxially aligned glasses in which molecular orientation has a preferred in-plane direction. With the collective effect of the surface equilibration mechanism and template growth on an aligned substrate, macroscopic biaxial alignment is achieved in depositions as much as 180 K below the clearing point TLC−iso (and 50 K below the glass transition temperature Tg) with single-component disk-like (phenanthroperylene ester) and rod-like (itraconazole) mesogens. The preparation of biaxially aligned organic semiconductors adds a new dimension of structural control for vapor-deposited glasses and may enable polarized emission and in-plane control of charge mobility.

Chemistry↗