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At least 451 records · Page 25
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Effects of Charge Sequence Pattern and Lysine-to-Arginine Substitution on the Structural Stability of Bioinspired Polyampholytes

A comprehensive study focusing on the combined influence of the charge sequence pattern and the type of positively charged amino acids on the formation of secondary structures in sequence-specific polyampholytes is presented. The sequences of interest consisting exclusively of ionizable amino acids (lysine, K; arginine, R; and glutamic acid, E) are (EKEK) 5 , (EKKE) 5 , (ERER) 5 , (ERRE) 5 , and (EKER) 5 . The stability of the secondary structure was examined at three pH values in the presence of urea and NaCl. The results presented here underscore the combined prominent effects of the charge sequence pattern and the type of positively charged monomers on secondary structure formation. Additionally, (ERRE) 5 readily aggregated across a wide range of pH. In contrast, sequences with the same charge pattern, (EKKE) 5 , as well as the sequences with the equivalent amino acid content, (ERER) 5 , exhibited no aggregate formation under equivalent pH and concentration conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2008

MESSENGER and Venus Express Observations of the Near-tail of Venus: Magnetic Flux Transport, Current Sheet Structure, and Flux Rope Formation

At 23:08 UT on 5 June 2007 the MESSENGER spacecraft reached its closest approach altitude (338 km) during its second flyby of Venus en route to its 2011 orbit insertion at Mercury. Whereas no measurements were collected during MESSENGER'S first Venus flyby in October 2006, the Magnetometer (MAG) and the Energetic Particle and Plasma Spectrometer (EPPS) operated successfully throughout this second encounter. Venus provides the solar system's best example to date of a solar wind - ionosphere planetary interaction. We present MESSENGER observations of the near-tail of Venus with emphasis on determining the time scales for magnetic flux transport, the structure of the cross-tail current sheet at very low altitudes (approx. 300 to 1000 km), and the nature and origin of a magnetic flux rope observed in the current sheet. The availability of the simultaneous Venus Express upstream measurements provides a unique opportunity to examine the influence of solar wind plasma and interplanetary magnetic field conditions on this planet's solar wind interaction at solar minimum.

Slavin, James A.↗
DOE OSTI2024

Natural formation of linear defect structures in MoS 2

Near surface defects can significantly impact the quality of metallic interconnects and other interfaces necessary to create device structures incorporating two-dimensional materials. Furthermore, the impact of such defects can strongly depend on their organization. In this study, we present scanning tunneling microscopy images and tunneling spectroscopy of point and linear defects near the surface of natural MoS 2 . The point defects share similar structural and electronic characteristics and occur with comparable frequency as subsurface sulfur vacancies observed previously on natural MoS 2 . The linear defects observed here occur less frequently than the point defects but share the same depth profile and electronic structure. These data indicate that the linear defects are actually a one-dimensional organization of subsurface sulfur vacancies. Our density functional calculations agree with this assessment in that, for sufficient local defect concentrations, it is energetically more favorable for the defects to be organized in a linear fashion rather than as clusters or even isolated single point defects. Given these measurements were taken from naturally formed MoS 2 , this organization likely occurs during crystal formation. Considering the impact of one-dimensional organization on the local properties of layered materials, and the potential for them to be introduced purposefully during crystal formation, research into the formation mechanism and properties of these defects could enable new paths for defect engineering in MoS 2 -based systems.

2D materials↗
DOE OSTI2022

Ionic Liquid Facilitated Solvent‐Phase Polymerization of Ultrasmooth Coatings of Polycatecholamines

Mussel-inspired polycatecholamine coatings and films have proven to be versatile materials for surface modification. However, the progress of chemically modified coatings with tailored properties has been slow due to the lack of definitive evidence of their polymeric structure. Polycatecholamines form aggregates during polymerization, and their formation mechanism has been a subject of debate owing to their insolubility in traditional molecular solvents. Exploiting the capability of ionic liquids (ILs) to exhibit strong electrostatic interactions, herein, the first solution-phase polymerization approach is reported to achieve polymerization of four catecholamines – dopamine (DA), norepinephrine (NE), L-3,4-dihydroxyphenylalanine (L-DOPA), and adrenaline (AD). Kinetic control over the polymerization process in the solution phase enabled it to follow the process with 1 H NMR spectroscopy, revealing the formation of structural features of resulting complex heterogeneous and soluble polymers. The polymers are both covalent and associative in nature. Solution phase polymerization prevented the formation of large aggregates in the solution, thus facilitating the formation of coatings that are ultra-smooth and have root mean square roughness of the order of sub-nm to nm scale.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1994

Synthesis of line profiles from models of structured winds

On the basis of a careful analysis of resonance line formation (both for singlets and doublets) in structured winds, present time dependent models of the line driven winds of hot stars are shown to be able to explain a number of observational features with respect to variability and structure: they are (in principle) able to reproduce the black and broad troughs (without any artificial 'turbulence velocity') and the 'blue edge variability' observed in saturate resonance lines: they might explain the 'long lived narrow absorption components' often observed in unsaturated lines at high velocities; they predict a relation between the 'edge velocity' of UV-lines and the radiation temperature of the observed X-ray emission. As a first example of the extent to which theoretical models can be constrained by comparisons between observations and profiles calculated by spectrum synthesis from structured winds, we show here that models with deep-seated onset of structure formation (approximately greater than 1.1 R(sub *)) produce resonance lines which agree qualitatively with observational findings; in contrast, the here presented models with structure formation only well out in the wind (approximately greater than 1.6 R(sub *) fail in this respect.

Puls, J.↗
DOE OSTI2020

Dynamical Classification of Trans-Neptunian Objects Detected by the Dark Energy Survey

The outer solar system contains a large number of small bodies (known as trans-Neptunian objects or TNOs) that exhibit diverse types of dynamical behavior. The classification of bodies in this distant region into dynamical classes—subpopulations that experience similar orbital evolution—aids in our understanding of the structure and formation of the solar system. In this work, we propose an updated dynamical classification scheme for the outer solar system. This approach includes the construction of a new (automated) method for identifying mean motion resonances. We apply this algorithm to the current data set of TNOs observed by the Dark Energy Survey (DES) and present a working classification for all of the DES TNOs detected to date. Our classification scheme yields 1 inner centaur, 19 outer centaurs, 21 scattering disk objects, 47 detached TNOs, 48 securely resonant objects, 7 resonant candidates, and 97 classical belt objects. Among the scattering and detached objects, we detect 8 TNOs with semimajor axes greater than 150 au.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1987

Formation of large-scale structure from cosmic-string loops and cold dark matter

Some results from a numerical simulation of the formation of large-scale structure from cosmic-string loops are presented. It is found that even though G x mu is required to be lower than 2 x 10 to the -6th (where mu is the mass per unit length of the string) to give a low enough autocorrelation amplitude, there is excessive power on smaller scales, so that galaxies would be more dense than observed. The large-scale structure does not include a filamentary or connected appearance and shares with more conventional models based on Gaussian perturbations the lack of cluster-cluster correlation at the mean cluster separation scale as well as excessively small bulk velocities at these scales.

Melott, Adrian L.↗
DOE OSTI2025

Hybrid Bismuth Halide with Rich Polymorphism and Second Harmonic Generation Response

Hybrid structures have emerged as a promising class of optical materials, due to their ability to couple the robustness of inorganic and the tunability of organic compounds. However, their application in nonlinear optics (NLO) remains limited, largely due to underexplored factors that drive the formation of noncentrosymmetric structures and NLO property characterization. In this work, we explore the formation, structural and temperature polymorphism, and optical properties of the (Et 3 NH) 3 Bi 2 Br 9 composition, which crystallizes as either noncentrosymmetric or centrosymmetric polymorph. Structural analysis showed that the alignment of [Bi 2 Br 9 ] 3– units dictates the symmetry of phases, as well as the nonlinear optical properties, with the triclinic polymorph exhibiting a second harmonic generation (SHG) response both in visible and IR regions (1.29 × KH 2 PO 4 and 0.08 × AgGaS 2 ). Thermal analysis reveals polymorphic phase transitions and low melting points, making them melt-processable and ionic liquid candidates.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Ion density waves driving the formation of filamentary dust structures

The PlasmaKristall-4 (PK-4) experiment on the International Space Station allows for the study of the 3-dimensional interaction between plasma and dust particles. Previous simulations of the PK-4 environment have discovered fast moving ionization waves in the dc discharge. These ionization waves vary the plasma parameters by up to an order of magnitude, which may affect the mechanisms responsible for the self-organization of chains seen in the PK-4 experiment. Here, we adapt a molecular dynamics simulation to employ temporally varying plasma conditions in order to investigate the effect on the dust charging and electrostatic potential. In order to describe the differences between the average of the plasma conditions and the time-varying plasma condition, we present a model to reproduce the interaction that takes into account the negative potential from the dust grain and the positive potential from the ion wake.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

A Micelle Electrolyte Enabled by Fluorinated Ether Additives for Polysulfide Suppression and Li Metal Stabilization in Li-S Battery

The Li-S battery is a promising next-generation technology due to its high theoretical energy density (2600 Wh kg -1 ) and low active material cost. However, poor cycling stability and coulombic efficiency caused by polysulfide dissolution have proven to be major obstacles for a practical Li-S battery implementation. In this work, we develop a novel strategy to suppress polysulfide dissolution using hydrofluoroethers (HFEs) with bi-functional, amphiphlic surfactant-like design: a polar lithiophilic "head" attached to a fluorinated lithiophobic "tail." A unique solvation mechanism is proposed for these solvents whereby dissociated lithium ions are readily coordinated with lithiophilic "head" to induce self-assembly into micelle-like complex structures. Complex formation is verified experimentally by changing the additive structure and concentration using small angle X-ray scattering (SAXS). These HFE-based electrolytes are found to prevent polysulfide dissolution and to have excellent chemical compatibility with lithium metal: Li||Cu stripping/plating tests reveal high coulombic efficiency (>99.5%), modest polarization, and smooth surface morphology of the uniformly deposited lithium. Li-S cells are demonstrated with 1395 mAh g-1 initial capacity and 71.9% retention over 100 cycles at >99.5% efficiency-evidence that the micelle structure of the amphiphilic additives in HFEs can prohibit polysulfide dissolution while enabling facile Li + transport and anode passivation.

25 ENERGY STORAGE↗
NASA NTRS1988

Formation of the lamellar structure in Group IA and IIID iron meteorites

Analytical EM, light microscopy, and electron microprobe analysis are used to study the lamellar plessite structure of Group IA and IIID iron meteorites. The alpha lamellae in IIID structures contained a compositional gradient from 6.1 + or - 0.7 wt pct Ni at the center of the alpha lamellae to 3.6 + or - 0.5 wt pct at the alpha/gamma interface. For the Group IA irons, compositions of 4 wt pct Ni in alpha and about 48 wt pct Ni in gamma are found. Convergent beam electron diffraction was used to characterize the orientation relations at the alpha/gamma interface in the lamellar regions of both Group IA and IIID. The phase transformations responsible for the observed lamellar structure in the IA and IIID chemical groups were also investigated.

Kowalik, J. A.↗
NASA NTRSDate not supplied

AI Curation Methods for NASA Scientific Data

The NASA Open Science Data Repository (OSDR) serves as a central hub for sharing and accessing NASA's vast collection of scientific data, supporting researchers across diverse fields. To enhance the efficiency, accuracy, and accessibility of this data, we are leveraging advanced artificial intelligence (AI) techniques as part of the AI for Curation project. By integrating large language models (LLMs) into our data curation workflow, we aim to streamline the entire process—from data submission to user interaction. This initiative focuses on improving key areas, including data ingestion, curation, and user engagement with curated datasets, impacting multiple domains and a wide user base. First, we are developing tools that can automatically parse data in various formats, using LLMs to convert unstructured data into structured, standardized formats. This reduces the manual effort required for curation, allowing curators to focus on more critical scientific analyses. Additionally, AI and machine learning (ML) models are being implemented to automate data validation and verification, ensuring the highest standards of data quality and reliability. Finally, we are creating a conversational AI agent to interact with the curated scientific studies in OSDR, helping users easily navigate the repository and access relevant data. By enhancing data discoverability and accessibility, these advancements will foster new research opportunities and promote the principles of open science.

Walter Alvarado↗