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At least 1,189 records · Page 66

All sources NASA NTRS DOE OSTI

DOE OSTI2024

Chemomechanics in alloy phase stability

We describe a first-principles statistical mechanics method to calculate the free energies of crystalline alloys that depend on temperature, composition, and strain. The approach relies on an extension of the alloy cluster expansion to include an explicit dependence on homogeneous strain in addition to site occupation variables that track the degree of chemical ordering. The method is applied to the Si-Ge binary alloy and is used to calculate free energies that describe phase stability under arbitrary epitaxial constraints. We find that while the incoherent phase diagram (in which coexisting phases are not affected by coherency constraints) hosts a miscibility gap, coherent phase equilibrium predicts ordering and negative enthalpies of mixing. Instead of chemical instability, the chemomechanical free energy exhibits instabilities along directions that couple the composition of the alloy with a volumetric strain order parameter. Furthermore, this has fundamental implications for phase field models of spinodal decomposition as it indicates the importance of gradient energy coefficients that couple gradients in composition with gradients in strain.

Materials Science↗

NASA NTRS1984

Development of an advanced pitch active control system and a reduced area horizontal tail for a wide-body jet aircraft

The development of an advanced pitch active control system (PACS) and a reduced area horizontal tail for a wide-body jet transport (L-1011) with a flying horizontal stabilizer is discussed. The advanced PACS control law design objectives were to provide satisfactory handling qualities for aft c.g. flight conditions to negative static stability margins of 10 percent and to provide good maneuver control column force gradients for nonlinear stability flight conditions. Validity of the control laws were demonstrated by piloted flight simulation tests on the NASA Langley Visual Motion Simulator. Satisfactory handling qualities were actually demonstrated to a negative 20 percent static stability margin. The PACS control laws were mechanized to provide the system architecture that would be suitable for an L-1011 flight test program to a negative stability margin of 3 percent which represents the aft c.g. limits of the aircraft. Reduced area horizontal tail designs of 30 and 38 percent with respect to the L-1011 standard tail were designed, fabricated and wind tunnel tested. Drag reductions and weight savings of the 30 percent smaller tail would provide an L/D benefit of about 2% and the 38% small tail L/D benefit would be about 3 percent. However, forward c.g. limitations would have to be imposed on the aircraft because the maximum horizontal tail lift goal was not achieved and sufficient aircraft nose-up control authority was not available. This limitation would not be required for a properly designed new aircraft.

Guinn, Wiley A.↗

NASA NTRS1975

A throat-bypass stability system for a YF-12 aircraft research inlet using self-acting mechanical valves

Results of a wind tunnel investigation are presented. The inlet was modified so that airflow can be removed through a porous cowl-bleed region in the vicinity of the throat. Bleed plenum exit flow area is controlled by relief type mechanical valves. Unlike valves in previous systems, these are made for use in a high Mach flight environment and include refinements so that the system could be tested on a NASA YF-12 aircraft. The valves were designed to provide their own reference pressure. The results show that the system can absorb internal-airflow-transients that are too fast for a conventional bypass door control system and that the two systems complement each other quite well. Increased tolerance to angle of attack and Mach number changes is indicated. The valves should provide sufficient time for the inlet control system to make geometry changes required to keep the inlet started.

Cole, G. L.↗

NASA NTRS1975

A throat-bypass stability system for a YF-12 aircraft research inlet using self-acting mechanical valves

Results of a wind tunnel investigation are presented. The inlet was modified so that airflow can be removed through a porous cowl-bleed region in the vicinity of the throat. Bleed plenum exit flow area is controlled by relief type mechanical valves. Unlike valves in previous systems, these are made for use in a high Mach flight environment and include refinements so that the system could be tested on a NASA YF-12 aircraft. The valves were designed to provide their own reference pressure; hence, do not respond to slowly varying disturbances. However, the results show that the system can absorb internal-airflow-transients that are too fast for a conventional bypass door control system and that the two systems complement each other quite well. Increased tolerance to angle of attack and Mach number changes is indicated. The valves should provide sufficient time for the inlet control system to make geometry changes required to keep the inlet started.

Cole, G. L.↗

NASA NTRS2003

Precision Select Mechanisms for the GLAS and SOLSE2 Instruments

The Geoscience Laser Altimeter System (GLAS) instrument had requirements for a 2-position mechanism to rotate mirrors into and out of the optical path of the altimetry detectors and the lasers. The Solar Ozone Limb Sounding Experiment II (SOLSE2) instrument had a similar requirement of rotating a visible (VIS) or ultraviolet (W) filter into the instrument optical path. Both GLAS and SOLSE2 had similar operational and survival environments and lifetime requirements. A novel, precision rotational latching mechanism was designed to fulfill the needs of both missions. The GLAS instrument had driving stability and repeatability requirements, such that if the mechanism met these stringent requirements, it would more than surpass the required performance for the SOLSE2 mechanism. The resulting mechanism, referred to as a 'select mechanism' since it allows selection between 2 positions, was successfully designed and implemented for both missions.

Budinoff, Jason G.↗

NASA NTRS2018

Practical Methodology for the Inclusion of Nonlinear Slosh Damping in the Stability Analysis of Liquid-Propelled Space Vehicles

A method is presented that allows for the prediction of the magnitude of limit cycles due to adverse control-slosh interaction in liquid propelled space vehicles using non-linear slosh damping. Such a method is an alternative to the industry practice of assuming linear damping and relying on: mechanical slosh baffles to achieve desired stability margins; accepting minimal slosh stability margins; or time domain non-linear analysis to accept time periods of poor stability. Sinusoidal input describing functional analysis is used to develop a relationship between the non-linear slosh damping and an equivalent linear damping at a given slosh amplitude. In addition, a more accurate analytical prediction of the danger zone for slosh mass locations in a vehicle under proportional and derivative attitude control is presented. This method is used in the control-slosh stability analysis of the NASA Space Launch System.

Ottander, John A.↗

NASA NTRS1979

A transmission line phase stabilizer

To meet the phase stability requirements of certain experiments performed with the Deep Space Network, transmission lines carrying reference signals must be stabilized to reduce changes in their electrical length due to mechanical movement or changes in ambient temperature. A transmission line phase stabilizer being developed at JPL to perform this function is described.

Lutes, G. F.↗

DOE OSTI2024

Physical vapor deposition of organic glasses (Final Report)

As of 2009, when this project began, it had been established that physical vapor deposition (PVD) could produce high density and high stability (“ultrastable”) glasses of two organic molecules. With this project, we established that ultrastability was a quite general result for PVD glasses of organic molecules and, in particular, for the organic semiconductors used to produce organic light emitting diodes (OLEDs). We established that ultrastable glasses have enhanced photochemical and chemical stability, and increased resistance to crystallization. We developed a temperature-gradient deposition stage to more efficiently screen the properties of PVD glasses. We established that PVD glasses are usually anisotropic and that this anisotropy can be controlled. We characterized the unusual transformation mechanism of PVD glasses, which superficially is more similar to crystals than liquid-cooled glasses. In the most recent grant cycle, we extended these results to co-deposition of two organic semiconductors, showing that mixed PVD glasses of these systems usually showed ultrastability and high density; in two cases, co-deposition results in component segregation, and deposition conditions can be adjusted to control domain size. In our work since 2009, we established that the surface equilibration mechanism can successfully explain almost all of the properties of PVD glasses, and that this mechanism can provide useful predictions regarding stability and anisotropy.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Simultaneous Enhancement of Efficiency And Operational-Stability of Mesoscopic Perovskite Solar Cells via Interfacial Toughening

The combined effects of compact TiO 2 (c-TiO 2 ) electron-transport layer (ETL) are investigated without and with mesoscopic TiO 2 (m-TiO 2 ) on top, and without and with an iodine-terminated silane self-assembled monolayer (SAM), on the mechanical behavior, opto–electronic properties, photovoltaic (PV) performance, and operational-stability of solar cells based on metal-halide perovskites (MHPs). The interfacial toughness increases almost threefold in going from c-TiO 2 without SAM to m-TiO 2 with SAM. This is attributed to the synergistic effect of the m-TiO 2 /MHP nanocomposite at the interface and the enhanced adhesion afforded by the iodine-terminated silane SAM. The combination of m-TiO 2 and SAM also offers a significant beneficial effect on the photocarriers extraction at the ETL/MHP interface, resulting in perovskite solar cells (PSCs) with power-conversion efficiency (PCE) of over 24% and 20% for 0.1 and 1 cm 2 active areas, respectively. These PSCs also have exceptionally long operational stability lives extrapolated T80 (duration at 80% initial PCE retained) is ≈18 000 and 10 000 h for 0.1 and 1 cm 2 active areas, respectively. In conclusion, postmortem characterization and analyses of the operational-stability-tested PSCs are performed to elucidate the possible mechanisms responsible for the long operational-stability.

14 SOLAR ENERGY↗

DOE OSTI2023

Structural basis for flagellin-induced NAIP5 activation

The NAIP (NLR family apoptosis inhibitory protein)/NLRC4 (NLR family CARD containing protein 4) inflammasome senses Gram-negative bacterial ligand. In the ligand-bound state, the winged helix domain of NAIP forms a steric clash with NLRC4 to open it up. However, how ligand binding activates NAIP is less clear. Here, we investigated the dynamics of the ligand-binding region of inactive NAIP5 and solved the cryo-EM structure of NAIP5 in complex with its specific ligand, FliC from flagellin, at 2.9-Å resolution. The structure revealed a “trap and lock” mechanism in FliC recognition, whereby FliC-D0 C is first trapped by the hydrophobic pocket of NAIP5, then locked in the binding site by ID (insertion domain) and C-terminal tail of NAIP5. The FliC-D0 N domain further inserts into ID to stabilize the complex. According to this mechanism, FliC triggers the conformational change of NAIP5 by bringing multiple flexible domains together.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2021

Experimental Observation of Hydrocarbon Growth by Resonance‐Stabilized Radical–Radical Chain Reaction

Abstract Rapid molecular‐weight growth of hydrocarbons occurs in flames, in industrial synthesis, and potentially in cold astrochemical environments. A variety of high‐ and low‐temperature chemical mechanisms have been proposed and confirmed, but more facile pathways may be needed to explain observations. We provide laboratory confirmation in a controlled pyrolysis environment of a recently proposed mechanism, radical–radical chain reactions of resonance‐stabilized species. The recombination reaction of phenyl (c‐C 6 H 5 ) and benzyl (c‐C 6 H 5 CH 2 ) radicals produces both diphenylmethane and diphenylmethyl radicals, the concentration of the latter increasing with rising temperature. A second phenyl addition to the product radical forms both triphenylmethane and triphenylmethyl radicals, confirming the propagation of radical–radical chain reactions under the experimental conditions of high temperature (1100–1600 K) and low pressure (ca. 3 kPa). Similar chain reactions may contribute to particle growth in flames, the interstellar medium, and industrial reactors.

Couch, David E.↗

DOE OSTI2026

Assembly and Repair of the Photosystem II Reaction Center

This project investigated the biochemical and biophysical mechanisms governing assembly and repair of Photosystem II (PSII), the membrane protein complex responsible for solar-driven water oxidation in oxygenic photosynthesis. The work focused on three integrated areas: (1) protein–protein interactions that facilitate PSII assembly in cyanobacterial biogenesis centers, (2) the chemical mechanism of photo-assembly of the Mn 4 CaO 5 oxygen-evolving complex (OEC), and (3) mechanisms that target PSII reaction centers for degradation and repair in photosynthetic organisms. Using electron paramagnetic resonance spectroscopy, protein biochemistry, molecular genetics, quantitative mass spectrometry, and computational modeling, the project demonstrated that proton release events limit early steps of OEC assembly and that chloride and calcium ions facilitate Mn oxidation and intermediate stabilization. Complementary studies identified chaperone recruitment mechanisms in cyanobacterial PSII biogenesis centers and translation and protease factors involved in PSII turnover in Chlamydomonas. Together, these results establish proton management and coordinated protein quality control as central design principles in PSII assembly and repair and provide mechanistic insight relevant to biological and artificial photosynthetic systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2003

Functional nanocomposites prepared by self-assembly and polymerization of diacetylene surfactants and silicic acid

Conjugated polymer/silica nanocomposites with hexagonal, cubic, or lamellar mesoscopic order were synthesized by self-assembly using polymerizable amphiphilic diacetylene molecules as both structure-directing agents and monomers. The self-assembly procedure is rapid and incorporates the organic monomers uniformly within a highly ordered, inorganic environment. By tailoring the size of the oligo(ethylene glycol) headgroup of the diacetylene-containing surfactant, we varied the resulting self-assembled mesophases of the composite material. The nanostructured inorganic host altered the diacetylene polymerization behavior, and the resulting nanocomposites show unique thermo-, mechano-, and solvatochromic properties. Polymerization of the incorporated surfactants resulted in polydiacetylene (PDA)/silica nanocomposites that were optically transparent and mechanically robust. Molecular modeling and quantum calculations and (13)C spin-lattice relaxation times (T(1)) of the PDA/silica nanocomposites indicated that the surfactant monomers can be uniformly organized into precise spatial arrangements prior to polymerization. Nanoindentation and gas transport experiments showed that these nanocomposite films have increased hardness and reduced permeability as compared to pure PDA. Our work demonstrates polymerizable surfactant/silica self-assembly to be an efficient, general approach to the formation of nanostructured conjugated polymers. The nanostructured inorganic framework serves to protect, stabilize, and orient the polymer, mediate its performance, and provide sufficient mechanical and chemical stability to enable integration of conjugated polymers into devices and microsystems.

NASA Discipline Life Support Systems↗

DOE OSTI2019

Conversion of acenaphthalene to phenalene via methylation: A theoretical study

Ab initio calculations of the C 13 H 10 and C 13 H 9 potential energy surfaces related to the reaction of 1-acenaphthyl and methyl radicals and secondary isomerization of C 13 H 9 primary radical products have been performed at the chemically accurate G3(MP2,CC)//B3LYP/6-311G** level of theory to unravel the mechanism of conversion of acenaphthalene to phenalene or phenalenyl radical + H. The computed energetics and molecular parameters were utilized in Rice-Ramsperger-Kassel-Marcus Master Equation (RRKM-ME) calculations of reaction rate constants and relative product yields. The 1-acenaphthyl + CH 3 reaction is predicted to proceed by a fast radical-radical recombination mechanism and to predominantly produce collisionally stabilized 1-methylacenaphthalene B1 or a C 13 H 9 benzylic radical A1 + H with exothermicities of 106.8 and 25.2 kcal/mol, respectively. The A1 + H channel is preferable at higher temperatures, whereas the stabilization of 1-methylacenaphthalene is favored at higher pressures. The radical A1 can nearly irreversibly interconvert to phenalenyl radical AP via a 22.7 kcal/mol exothermic isomerization process involving formal insertion of the CH 2 group into a C-C bond of the five-member ring leading to the expansion of this ring to a six-member ring. The rate constants for the H addition reaction to phenalenyl radical to form phenalene and the reverse H loss from phenalene were also computed and the strength of the weakest C-H bond in the CH 2 group of phenalene is evaluated as 62.2 kcal/mol. The analysis of the reaction kinetics allowed us to deduce a mechanism for the conversion of 1-acenaphthyl radical to phenalene or phenalenyl radical + H via methylation involving the formation of A1 via a well-skipping channel or stabilization and dissociation of (or H abstraction from) B1 followed by isomerization of A1 to phenalenyl AP, which can add an H atom producing phenalene. As a result, rate constants for the significant elementary reactions are fitted to modified Arrhenius expressions and are proposed for kinetic modeling of the expansion of a five-member ring on a zigzag edge of PAH to a six-member ring by methylation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Aliovalent Doping of CeO 2 Improves the Stability of Atomically Dispersed Pt

Atomically dispersed supported catalysts hold considerable promise as catalytic materials. The ability to employ and stabilize them against aggregation in complex process environments remains a key challenge to the elusive goal of 100% atom utilization in catalysis. In this work, using a Gd-doped ceria support for atomically dispersed surface Pt atoms, we establish how the combined effects of aliovalent doping and oxygen vacancy generation provide dynamic mechanisms that serve to enhance the stability of supported single atom configurations. Using correlated, in situ X-ray absorption, photoelectron and vibrational spectroscopies for analysis of the samples on the two types of support (with and without Gd doping), we establish that the Pt atoms locate proximal to Gd dopants, forming a speciation that serves to enhance the thermal stability of Pt atoms against aggregation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1994

Onthe stability of carbonicacid under conditions in the atmosphere of Venus

Results of quantum statistical mechanical calculations and thermodynamic evaluation of the structure of H2CO3 and its stability against dissociation are reported. Under temperature and pressure conditions near the surface of Venus, carbonic acid would predominatly dissociate into H2O and CO2 and, hence, could not contribute to any significant absorption there.

Khanna, R. K.↗

NASA NTRS1966

SNAP 10A thermal control coatings.

SNAP-10A high emittance white coating, noting stability at 600 degrees F, irradiation and vacuum and mechanical vibration

SURFACE STABILITY↗

NASA NTRS1989

Numerical modeling of enclosure convection

A numerical study on the steady and unsteady natural convection in two-dimensional rectangular enclosures has been performed by a time-accurate ADI finite difference scheme. The study covered a range of Rayleigh numbers between 1000 and 10 to the 7th, aspect ratios between 0.2 and 10.0, and tilt angles between -90 (heating from bottom) and +90 deg (heating from top). Various Prandtl numbers have been studied, but only the results of water (Pr = 7.0) are reported here due to space limitations. The physics revealed, however, includes the convection phenomena and the Rayleigh-Benard stability, as well as the combined mechanism of these two. The onset of secondary cells is determined by using a velocity map, which is simpler and cleaner, instead of a streamline plot. The critical Ra number for the occurrence of these secondary cells is shown to be lower than can be detected by experimental studies. On the Rayleigh-Benard stability part, a second transition from stable single-cell convection to periodic multicellular convection is disclosed.

Duh, J. C.↗