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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 1,459 records · Page 81
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

First-Principle Study of Half-Metallic Ferrimagnet Behavior in Titanium-Based Heusler Alloys Ti{sub 2}FeZ (Z = Al, Ga, and In)

Using density functional theory with the full-potential linearized augmented plane-wave method (FP-LAPW), we have study the structural, electronic, and magnetic properties of Ti{sub 2}FeZ (Z = Al, Ga, and In) alloys with Hg{sub 2}CuTi-type structure. The magnetic stabilities reveal that all our compounds exhibit ferrimagnetic (FiM) behaviors. The electronic structure report the existence of a gap energy equal to 0.56, 0.60, and 0.64 eV for Ti{sub 2}FeAl, Ti{sub 2}FeGa, and Ti{sub 2}FeIn, respectively, in the spin-down state and divulge metallic intersections at the Fermi level for the spin-up state. These results indicate that our compounds have a half-metallic (HM) nature. In addition to this, the total magnetic moments are in agreement with the obtained one by the Slater-Pauling rule (M{sub tot} = Z{sub tot} − 18), which indicates the 100% spin polarization for these compounds.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Adjusting the Energy Profile for CH–O Interactions Leads to Improved Stability of RNA Stem-Loop Structures in MD Simulations

The role of ribonucleic acid (RNA) in biology continues to grow, but insight into important aspects of RNA behavior is lacking, such as dynamic structural ensembles in different environments, how flexibility is coupled to function, and how function might be modulated by small molecule binding. In the case of proteins, much progress in these areas has been made by complementing experiments with atomistic simulations, but RNA simulation methods and force fields are less mature. It remains challenging to generate stable RNA simulations, even for small systems where well-defined, thermostable structures have been established by experiments. Further many different aspects of RNA energetics have been adjusted in force fields, seeking improvements that are transferable across a variety of RNA structural motifs. In this work, the role of weak CH···O interactions is explored, which are ubiquitous in RNA structure but have received less attention in RNA force field development. By comparing data extracted from high-resolution RNA crystal structures to energy profiles from quantum mechanics and force field calculations, it is shown that CH···O interactions are overly repulsive in the widely used Amber RNA force fields. A simple, targeted adjustment of CH···O repulsion that leaves the remainder of the force field unchanged was developed. Then, the standard and modified force fields were tested using molecular dynamics (MD) simulations with explicit water and salt, amassing over 300 μs of data for multiple RNA systems containing important features such as the presence of loops, base stacking interactions as well as canonical and noncanonical base pairing. In this work and others, standard force fields lead to reproducible unfolding of the NMR-based structures. Including a targeted CH···O adjustment in an otherwise identical protocol dramatically improves the outcome, leading to stable simulations for all RNA systems tested.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Confinement-Driven Segregation Enables Glassy Polymer Hybrid Materials Featuring Disordered Hyperuniformity and Integrated Self-Healing

The blending of glassy copolymer-brush modified colloids with a viscoelastic linear copolymer featuring intrinsic self-healing enabled disordered hyperuniform hybrid materials that combined mechanical robustness with structural color, processability, environmental stability, and the ability to recover structure and properties after incurring physical damage via ‘integrated self-healing’. Symmetric linear n-butyl acrylate/methyl methacrylate (BA/MMA) were co-assembled with asymmetric glassy BA/MMA statistical copolymer brush (silica) particles. ‘Confinement-driven segregation’ resulted in a microphase-separated morphology in which the linear copolymer resided within the interstitial regions of a rigid (∼1 GPa) copolymer brush particle template with disordered hyperuniform microstructure. Diffusion of the self-healing copolymer additive into damage regions drove the recovery after damage, along with the restoration of structural color due to the materials hyperuniform microstructure. The synergistic action of intrinsic and extrinsic healing mechanisms could provide a versatile platform for the bottom-up fabrication of multifunctional hybrid materials with increased damage resistance and functional longevity.

36 MATERIALS SCIENCE↗
NASA NTRS1971

Composition stability limits for the rocksalt-structure phase /Pb1-y Sny/1-xTex from lattice parameter measurements.

The parameter values measured are in agreement with those reported by Mazelsky and Lubell (1963) and data of Bis and Dixon (1969). The measurements for SnTe introduce a large amount of data into a defect model analysis that shows that the ratio of the number of holes per tin-vacancy acceptor to the 77 K Hall factor is independent of the apparent hole concentration. The measurements reveal some interesting problems in handling the Sn-rich alloys in fine powder form due to the uptake of oxygen.

Brebrick, R. F.↗
NASA NTRS1974

Exponential stability of large-scale discrete systems

The concept of vector Liapunov functions is used to obtain conditions for the exponential stability of large-scale discrete systems which can be decomposed into a number of interconnected subsystems with the same stability property. Both the structurally invariant composite systems and the large-scale systems under structural perturbations are considered. Connective absolute stability of a large-scale system composed of the interconnected Lur'e-type subsystems is defined and resolved in this context, resulting in a computationally and conceptually attractive alternative to a straightforward stability analysis of the system by frequency-domain criteria.

Grujic, L. T.↗
NASA NTRS1980

Structural features of the nonionic surfactants stabilizing long-lived bubble nuclei

A study of the effects of various electrolytes and one organic compound on bubble production in agarose gels is presented. Several preparations of ultrapure agarose were compared for 42 electrolytes and phenol to identify trends in bubble formation. The anion and cation sequences of bubble suppression are similar to processes for salting out of nonionic surfactants. The reduction of bubble number by polyvalent ions and 1% phenol suggests that the polar portions of these nonionic surfactants represent amide groups. The evidence for amide groups is consistent with the relative positions of Mg(2+) in all cation sequences; this result makes it unlikely that either linkages contribute to the hydrophilicity of the nonionic surfactants stabilizing bubble nuclei in the different aqueous gels tested.

Darrigo, J. S.↗
NASA NTRS1981

Control technology as applied to Space Telescope

The pointing control system (PCS) of the Space Telescope is addressed. The sensors employed in the primary PCS mode are the rate gyro assembly and the fine guidance sensors, while four reaction wheel assemblies provide control torques. Stability considerations based on structural modes are discussed, noting the stability margin criteria used in the design. Acquisition methodology is considered with regard to the PCS component hardware simulators and vehicle dynamics simulation.

Dougherty, H.↗
NASA NTRS1985

The thermal and mechanical stability of composite materials for space structures

A continuing research objective of the National Aeronautical and Space Administration (NASA) is to develop advanced composite materials for space structures. The thrust of this research is to gain fundamental understanding of the performance of advanced composites in the space environment. The emphasis has been to identify and model changes in the thermal-physical properties due to induced damage and develop improved materials.

Tompkins, S. S.↗
NASA NTRS1988

Correlations of norbornenyl crosslinked polyimide resin structures with resin thermo-oxidative stability, resin glass transition temperature and composite initial mechanical properties

PMR (polymerization of monomeric reactants) methodology was used to prepare 70 different polyimide oligomeric resins and 30 different unidirectional graphite fiber/polyimide composites. Monomeric composition as well as chain length between sites of crosslinks were varied to examine their effects on resin thermo-oxidative stability and glass transition temperature (Tg) of the cured/postcured resins. A linear correlation of decreasing 316 C resin weight loss/surface area versus (1) decreasing aliphatic content, or (2) increasing benzylic/aliphatic content stoichiometry ratio over a wide range of resin compositions was observed. An almost linear correlation of Tg versus molecular distance between the crosslinks was also observed. An attempt was made to correlate Tg with initial composite mechanical properties (flexural strength and interlaminar shear strength). However, the scatter in mechanical strength data prevented obtaining a clear correlation. Instead, only a range of composite mechanical properties was obtained at 25, 288, and 316 C. Perhaps more importantly, what did become apparent during the correlation study was (1) the PMR methodology could be used to prepare composites from resins containing a wide variety of monomer modifications, (2) that these composites almost invariably provided satisfactory initial mechanical properties as long as the resins formulated exhibited satisfactory processing flow, and (3) that PMR resins exhibited predictable rates of 316 C weight loss/surface area based on their benzylic/aliphatic stoichiometery ratio.

Alston, William B.↗
NASA NTRS1988

EIT: Solar corona synoptic observations from SOHO with an Extreme-ultraviolet Imaging Telescope

The Extreme-ultraviolet Imaging Telescope (EIT) of SOHO (solar and heliospheric observatory) will provide full disk images in emission lines formed at temperatures that map solar structures ranging from the chromospheric network to the hot magnetically confined plasma in the corona. Images in four narrow bandpasses will be obtained using normal incidence multilayered optics deposited on quadrants of a Ritchey-Chretien telescope. The EIT is capable of providing a uniform one arc second resolution over its entire 50 by 50 arc min field of view. Data from the EIT will be extremely valuable for identifying and interpreting the spatial and temperature fine structures of the solar atmosphere. Temporal analysis will provide information on the stability of these structures and identify dynamical processes. EIT images, issued daily, will provide the global corona context for aid in unifying the investigations and in forming the observing plans for SOHO coronal instruments.

Delaboudiniere, J. P.↗
NASA NTRS1993

B-DNA to Z-DNA structural transitions in the SV40 enhancer: stabilization of Z-DNA in negatively supercoiled DNA minicircles

During replication and transcription, the SV40 control region is subjected to significant levels of DNA unwinding. There are three, alternating purine-pyrimidine tracts within this region that can adopt the Z-DNA conformation in response to negative superhelix density: a single copy of ACACACAT and two copies of ATGCATGC. Since the control region is essential for both efficient transcription and replication, B-DNA to Z-DNA transitions in these vital sequence tracts may have significant biological consequences. We have synthesized DNA minicircles to detect B-DNA to Z-DNA transitions in the SV40 enhancer, and to determine the negative superhelix density required to stabilize the Z-DNA. A variety of DNA sequences, including the entire SV40 enhancer and the two segments of the enhancer with alternating purine-pyrimidine tracts, were incorporated into topologically relaxed minicircles. Negative supercoils were generated, and the resulting topoisomers were resolved by electrophoresis. Using an anti-Z-DNA Fab and an electrophoretic mobility shift assay, Z-DNA was detected in the enhancer-containing minicircles at a superhelix density of -0.05. Fab saturation binding experiments demonstrated that three, independent Z-DNA tracts were stabilized in the supercoiled minicircles. Two other minicircles, each with one of the two alternating purine-pyrimidine tracts, also contained single Z-DNA sites. These results confirm the identities of the Z-DNA-forming sequences within the control region. Moreover, the B-DNA to Z-DNA transitions were detected at superhelix densities observed during normal replication and transcription processes in the SV40 life cycle.

Non-NASA Center↗
NASA NTRS1994

Anisotropic Alfven-ballooning modes in Earth's magnetosphere

We have carried out a theoretical analysis of the stability and parallel structure of coupled shear Alfven and slow magnetosonic waves in Earth's inner magnetopause (i.e., at equatorial distances between about five and ten Earth radii) including effects of finite anisotropic Grad-Shafranov equation yields an approximate self-consistent magnetohydrodynamic (MHD) equilibrium. This MHD equilibrium is used in the numerical solution of a set of eigenmode equations which describe the field line eigenfrequency, linear stability, and parallel eigenmode structure. We call these modes anisotropic Alfven-ballooning modes. The main results are: (1) The field line eigenfrequency can be significantly lowered by finite pressure effects. (2) The parallel mode structure of the transverse wave components is fairly insensitive to changes in the plasma pressure, but the compressional magnetic component can become highly peaked near the magnetic equator as a result of increased pressure, especially when P(sub perpendicular to) is greater than P(sub parallel) (here P(sub perpendicular to) and P(sub parallel) are the perpendicular and parallel plasma pressure). (3) For the isotropic (P(sub parallel) = P(sub perpendicular to) = P) case ballooning instability can occur when the ratio of the plasma presure to the magnetic pressure, beta = P/(B squared/8 pi), exceeds a critical value beta(sup B)(sub 0) is approximately equal to 3.5 at the equator. (4) Compared to the isotropic case the critical beta value is lowered by anisotropy, either due to decreased field line bending stabilization when P(sub parallel) is greater than P(sub perpendicular to) or due to increased ballooning-mirror destabilization when P(sub perpendicular to) is greater than P(sub parallel). (5) We use a beta-delta stability diagram to display the regions of instability with respect to the equatorial values of the parameters bar beta and delta, where bar beta = (1/3)(beta(sub parallel) + 2 beta(sub perpendicular to)) is an average beta value and delta = 1 - P(sub parallel)/P(sub perpendicular to) is a measure of the plasma anisotropy. The diagram is divided into regions corresponding to the firehose, mirror and ballooning instabilities. It appears that observed values of the plasma pressure are below the critical value for the isotropic ballooning instability but it may be possible to approach a ballooning-mirror instability when P(sub perpendicular to)/P(sub parallel) is greater than or approximately 2.

Chan, Anthony A.↗
DOE OSTI2026

Stabilizing in-transition phases of superlattices through shape control of silver nanocrystals

In nanoscale assemblies, observations of structures in the transition pathways between high-symmetry lattices are rare because of the inherent instability of the intermediate phases. Here, we report that silver nanocrystals with shapes similar to truncated octahedra (mecons) self-assemble into superlattices that are stable and resemble a previously unobserved phase that bridges face-centered and body-centered cubic structures along the Nishiyama-Wassermann martensitic pathway. These superlattices exhibited high structural purity and stability and created a robust and tunable dissymmetric phase landscape. Notably, light-matter coupling emerged in these silver nanocrystal superlattices through plasmon-photon hybridization at the quantum level.

36 MATERIALS SCIENCE↗