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Results for “additive destabilization”

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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Additive Destabilization of Porous Magnesium Borohydride Framework with Core--Shell Structure

Design of interfaces with thermodynamic and kinetic specificity is of great importance for hydrogen storage from both an applied and fundamental perspective. Here, in order to destabilize the metal hydride and protect the dehydrogenated products from oxidizing, a unique core-shell structure of porous Mg(BH4)2-based framework with a thin layer (no more than 5 nm) of MgCl2 additives on the surface, has been proposed and synthesized via a wet-chemical method. The local structure and electronic state of the present complex system are systematically investigated to understand the correlation between the distribution of additives and dehydrogenation property of Mg(BH4)2. A significant improvement is achieved for hydrogen desorption with chlorides: initial hydrogen release from MgCl2 decorated ..gamma..-phase Mg(BH4)2 particles commences at 100 °C and reaches a maximum of 9.4 wt% at 385 °C. Besides the decreased decomposition temperature, an activation barrier of about 76.4 kJ mol-1 lower than that of Mg(BH4)2 without MgCl2 is obtained. Moreover, MgCl2 decoration can also prevent the whole decomposed system (both Mg- and B- elements) from oxidizing, which is a necessary condition to reversibility.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS1971

Ion-acoustic instability of a two-temperature, collisional, fully-ionized plasma.

From a perturbation analysis of the fluid equations for a homogeneous unmagnetized plasma, it is shown that long wavelength ion waves are unstable when the electron temperature exceeds the ion temperature. Thus, the temperature difference can drive a resistive-type ion wave instability in a plasma which on a collisionless basis is stable. The additional destabilizing effect of a current is also investigated.

Rognlien, T. D.↗
DOE OSTI2020

Using Additives to Control the Decomposition Temperature of Sodium Borohydride

Hydrogen (H 2 ) shows great promise as zero-carbon emission fuel, but there are several challenges to overcome in regards to storage and transportation to make it a more universal energy solution. Gaseous hydrogen requires high pressures and large volume tanks while storage of liquid hydrogen requires cryogenic temperatures; neither option is ideal due to cost and the hazards involved. Storage in the solid state presents an attractive alternative, and can meet the U.S. Department of Energy (DOE) constraints to find materials containing > 7 % H 2 (gravimetric weight) with a maximum H 2 release under 125 °C. While there are many candidate hydrogen storage materials, the vast majority are metal hydrides. Of the hydrides, this review focuses solely on sodium borohydride (NaBH 4 ), which is often not covered in other hydride reviews. However, as it contains 10.6% (by weight) H 2 that can release at 133 ± 3 JK -1 mol -1 , this inexpensive material has received renewed attention. NaBH 4 should decompose to H 2 (g), Na(s), and B(s), and could be recycled into its original form. Unfortunately, metal to ligand charge transfer in NaBH 4 induces high thermodynamic stability, creating a high decomposition temperature of 530 °C. In an effort make H 2 more accessible at lower temperatures, researchers have incorporated additives to destabilize the structure. This review highlights metal additives that have successfully reduced the decomposition temperature of NaBH 4 , with temperatures ranging from 522 °C (titanium (IV) fluoride) to 379 °C (niobium (V) fluoride). We describe synthetic methods employed, chemical pathways taken, and the challenges of boron derivative formation on H 2 cycling. Though no trends can be found across all additives, it is our hope that compiling the data here will enable researchers to gain a better understanding of the additives’ influence and to determine how a new system might be designed to make NaBH 4 a more viable H 2 fuel source.

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

Trans-Influence in Dinuclear Pt(III) Complexes: Electronic Structure, σ-Donation, and Pt–Pt Spin–Spin Coupling

This study investigates the trans influence in dinuclear platinum(III) complexes using a combined approach of ab initio molecular dynamics and natural localized molecular orbital (NLMO) analysis. Focusing on pivalamidate-bridged Pt III complexes with axial ligands of varying σ-donation strength, it is quantified how ligand−metal interactions propagate through the Pt−Pt bond, and how they affect bond polarization, axial water coordination, and 1 J PtPt spin−spin coupling constants. NLMO analysis reveals quantitatively that strong σ-donating ligands polarize the Pt−Pt bond, shifting the electron density toward the opposite platinum center. The polarization mechanism is identified as the primary reason for the observed reduction of 1 J PtPt , because the bond polarization diminishes the transmission of the nuclear magnetic spin-induced electron spin density through the Pt−Pt bond. Additionally, the destabilization of axial water coordination at the opposite Pt site can be rationalized through a polarizationinduced Pt IV − Pt II -like mixed-valence character.

Ab initio molecular dynamics↗
NASA NTRS1989

Goertler vortices in supersonic and hypersonic boundary layers

The problem of Goertler vortices in compressible boundary layers over concave walls is considered. At O(1) wavelengths, the instability is governed by parabolic partial differential equations that are solved numerically to determine the effect of various initial conditions on the development of Goertler vortex instability in compressible boundary layers. The results show that both the velocity and temperature fluctuations may lead to a Goertler vortex. The vortex growth rates determined from the present method are found to differ somewhat from those given by a normal mode solution. At both the supersonic and hypersonic Mach numbers, cooling has a small destabilizing effect. In addition, the most unstable disturbances shift toward lower wavelengths because of thinning of the boundary layer. The results also show that compressibility has a stabilizing effect on the Goertler instability, while the effect of an adverse pressure gradient is found to be destabilizing. The behavior of the Goertler vortex structure with Mach number is also examined. At hypersonic Mach numbers, vortices are located near the edge of the boundary layer for adiabatic wall conditions. However, the entire boundary layer is affected when the wall is cooled.

Spall, R. E.↗
DOE OSTI2023

Large Destabilization of (TiVNb)-Based Hydrides via (Al, Mo) Addition: Insights from Experiments and Data-Driven Models

High-entropy alloys (HEAs) represent an interesting alloying strategy that can yield exceptional performance properties needed across a variety of technology applications, including hydrogen storage. Examples include ultrahigh volumetric capacity materials (BCC alloys → FCC dihydrides) with improved thermodynamics relative to conventional high-capacity metal hydrides (like MgH 2 ), but still further destabilization is needed to reduce operating temperature and increase system-level capacity. Here, in this work, we demonstrate efficient hydride destabilization strategies by synthesizing two new Al 0.05 (TiVNb) 0.95–x Mo x (x = 0.05, 0.10) compositions. We specifically evaluate the effect of molybdenum (Mo) addition on the phase structure, microstructure, hydrogen absorption, and desorption properties. Both alloys crystallize in a bcc structure with decreasing lattice parameters as the Mo content increases. The alloys can rapidly absorb hydrogen at 25 °C with capacities of 1.78 H/M (2.79 wt %) and 1.79 H/M (2.75 wt %) with increasing Mo content. Pressure-composition isotherms suggest a two-step reaction for hydrogen absorption to a final fcc dihydride phase. The experiments demonstrate that increasing Mo content results in a significant hydride destabilization, which is consistent with predictions from a gradient boosting tree data-driven model for metal hydride thermodynamics. Furthermore, improved desorption properties with increasing Mo content and reversibility were observed by in situ synchrotron X-ray diffraction, in situ neutron diffraction, and thermal desorption spectroscopy.

36 MATERIALS SCIENCE↗
NASA NTRS1981

Storing hydrogen in the form of light alloy hydrides

Different hydrides are investigated to find a system with a sufficiently high storage density (at least 3%). The formation of hydrides with light alloys is examined. Reaction kinetics for hydride formation were defined and applied to the systems Mg-Al-H, Mg-Al-Cu-H, Ti-Al-H, Ti-Al-Cu-H, and Ti-Al-Ni-H. Results indicate that the addition of Al destabilizes MgH2 and TiH2 hydrides while having only a limited effect on the storage density.

Freund, E.↗
DOE OSTI2021

Ab Initio Modeling of fcc Fe-Co-Cr-Ni High Entropy Alloys with Full Composition Range

The Fe-Co-Cr-Ni quaternary system has been studied extensively in the past decade, not only because of the superior properties achieved like high tensile ductility and fracture toughness, but also it is the foundation for the development of FeCrCoNi-based HEAs. However, most of the investigations are mainly focusing on the equiatomic and semi-equiatomic compositions. The physical properties of non-equiatomic compositions are barely explored. In the current work, the ab initio approach is adopted to predict the lattice parameter, structure stabilities, elastic properties, and enthalpy of formations of fcc Fe-Cr-Co-Ni HEA single crystals with the special quasirandom structure (SQS) method. To expand the design of Fe-Co-Cr-Ni HEAs into a full composition range, the current simulations cover all the binaries, ternaries, and the whole quaternary system. The 2-D composition-property contour diagrams are created to show the physical properties in the ternary and quaternary systems. Furthermore, our investigation shows that the fcc alloys' lattice parameter increases with the addition of Fe and Cr and decreases with Ni and Co. In addition to the enthalpy of formation at o K, the shape distortion rate is proposed to be another essential parameter to evaluate crystal stability. The results show the addition of Cr would destabilize the fcc lattice and cause symmetry breaking. Finally, the result of Pugh’s ratio shows that most of the fcc alloys show ductile behavior (P > 1.75), especially for the alloys around Fe 3 Ni, FeCo, and Fe 2 NiCo (P > 2.5). The brittle behavior (P < 1.75) is located around Fe 3 Cr and Fe 2 CoCr. Meanwhile, Cr 2 NiCo and Cr 2 FeNiCo are considered promising compositions to be tried and verified experimentally because of the higher bulk modulus and moderate shear modulus.

36 MATERIALS SCIENCE↗
NASA NTRS1975

Hot-cold plasma interactions in the earth's magnetosphere

The paper gives a synopsis of observations and results obtained from the Explorer-45 satellite which pertain directly to the interaction of the magnetospheric hot and cold plasma populations. The specific case discussed is the interaction of the hot ring current plasma with the cold plasmaspheric plasma in the evening to early morning local time sector during magnetic storm recovery phase. It was found that above the plasmapause region, the hot ring current plasma is stable with negligible losses due to pitch angle diffusion; the hot ring current plasma enters a moderate pitch angle regime in the plasmapause region, whereby the addition of cold plasma destabilizes the hot plasma. Analysis of the energy, spatial, and temporal dependence of the above destabilization along with the ion-cyclotron resonant energy equation, and comparison of this analysis with an in situ estimate of the plasma density strongly indicate that the mechanism responsible for destabilization of the hot plasma is the amplification of ion-cyclotron waves due to the interaction of the cold plasmaspheric plasma with the hot ring current plasma in a manner similar to that discussed by Cornwall et al. (1970).

Williams, D. J.↗
NASA NTRS1990

Surface-cooling effects on compressible boundary-layer instability

The influence of surface cooling on compressible boundary layer instability is discussed theoretically for both viscous and inviscid modes, at high Reynolds numbers. The cooling enhances the surface heat transfer and shear stress, creating a high heat transfer sublayer. This has the effect of distorting and accentuating the viscous Tollmien-Schlichting modes to such an extent that their spatial growth rates become comparable with, and can even exceed, the growth rates of inviscid modes, including those found previously. This is for moderate cooling, and it applies at any Mach number. In addition, the moderate cooling destabilizes otherwise stable viscous or inviscid modes, in particular triggering outward-traveling waves at the edge of the boundary layer in the supersonic regime. Severe cooling is also discussed as it brings compressible dynamics directly into play within the viscous sublayer. All the new cooled modes found involve the heat transfer sublayer quite actively, and they are often multi-structured in form and may be distinct from those observed in previous computational and experimental investigations. The corresponding nonlinear processes are also pointed out with regard to transition in the cooled compressible boundary layer. Finally, comparisons with Lysenko and Maslov's (1984) experiments on surface cooling are presented.

Seddougui, Sharon O.↗
NASA NTRS1990

The effects of cloud radiative forcing on an ocean-covered planet

Cumulus anvil clouds, whose importance has been emphasized by observationalists in recent years, exert a very powerful influence on deep tropical convection by tending to radiatively destabilize the troposphere. In addition, they radiatively warm the column in which they reside. Their strong influence on the simulated climate argues for a much more refined parameterization in the General Circulation Model (GCM). For Seaworld, the atmospheric cloud radiative forcing (ACRF) has a powerful influence on such basic climate parameters as the strength of the Hadley circulation, the existence of a single narrow InterTropical Convergence Zone (ITCZ), and the precipitable water content of the atmosphere. It seems likely, however, that in the real world the surface CRF feeds back negatively to suppress moist convection and the associated cloudiness, and so tends to counteract the effects of the ACRF. Many current climate models have fixed sea surface temperatures but variable land-surface temperatures. The tropical circulations of such models may experience a position feedback due to ACRF over the oceans, and a negative or weak feedback due to surface CRF over the land. The overall effects of the CRF on the climate system can only be firmly established through much further analysis, which can benefit greatly from the use of a coupled ocean-atmospheric model.

Randall, David A.↗
NASA NTRS1991

Surface-cooling effects on compressible boundary-layer instability, and on upstream influence

The influence of surface cooling on compressible boundary-layer instability is discussed theoretically for both viscous and inviscid modes, at high Reynolds numbers, with related questions on upstream influence being considered in an Appendix. The cooling enhances the surface heat transfer and velocity gradient, crating a high-heat-transfer sublayer. This has the effect of distorting and accentuating the viscous Tollmien-Schlichting modes to such an extent that their spatial growth rates becomes comparable with, and can even exceed, the growth rates of inviscid modes, including those found previously. This is for moderate cooling, and it applies at any Mach number. In addition, the moderate cooling destabilizes otherwise stable viscous or inviscid modes, in particular triggering outward-traveling waves at the edge of the boundary layer in the supersonic regime. Severe cooling is also discussed as it brings compressible dynamics directly into play within the viscous sublayer. All the new cooled modes found involve the heat-transfer sublayer quite actively, and they are often multistructured in form and may be distinct from those observed in previous computational and experimental investigations. The corresponding nonlinear processes are also pointed out with regard to transition in the cooled compressible boundary layer. Finally, comparisons with Lysenko and Maslov's (1984) experiments on surface cooling are presented.

Seddougui, S. O.↗
DOE OSTI2022

Deamidation of the human eye lens protein $\gamma$S-crystallin accelerates oxidative aging

Cataract, a clouding of the eye lens from protein precipitation, affects millions of people every year. The lens proteins, the crystallins, show extensive post-translational modifications (PTMs) in cataractous lenses. The most common PTMs, deamidation and oxidation, promote crystallin aggregation; however, it is not clear precisely how these PTMs contribute to crystallin insolubilization. Here, we report six crystal structures of the lens protein γS-crystallin (γS): one of the wild-type and five of deamidated γS variants, from three to nine deamidation sites, after sample aging. The deamidation mutations do not change the overall fold of γS; however, increasing deamidation leads to accelerated disulfide-bond formation. Addition of deamidated sites progressively destabilized protein structure, and the deamidated variants display an increased propensity for aggregation. Here these results suggest that the deamidated variants are useful as models for accelerated aging; the structural changes observed provide support for redox activity of γS-crystallin in the lens.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Bradbury Science Museum NOTEs Program Docs: Building Immunity: How fighting HIV and other viruses helps us understand our immune system

Building Immunity is a unique opportunity to journey through the history and development of your immune system. Our interactive touch table invites each user to choose their own, unique experience as they learn about how fighting HIV and other viruses helps researchers understand how our own immune systems work to keep us healthy. From the Bradbury Science Museum of Los Alamos National Laboratory, the exhibit presents remarkable insight into one of the most ancient and well-traveled organisms on the planet, viruses. Viral epidemics like the H1N1 flu, which killed over 40 million people in 1918, devastate communities around the world and destabilize regions around the globe. Additionally, their ability to mutate quickly creates a “Red Queen” effect, or loop of treated and then treatment-resistant strains of deadly diseases. Increased understanding of the relationships between viruses and our own immune system is crucial to the development of improved treatments and novel vaccines and this research is happening right now at Los Alamos National Laboratory.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2021

Green syntheses of stable and efficient organic dyes for organic hybrid light-emitting diodes

Organic hybrid light-emitting diodes (hybrid-LEDs) employ organic dyes as light converters on top of commercial blue inorganic LEDs, replacing incumbent inorganic phosphor light converters synthesized from rare-earth and/or toxic metallic elements to optimize device environmental sustainability. Here, we present two naturally derived organic dyes for hybrid-LEDs, highlighting stability and efficiency enhancement based on a novel “acceptor–acceptor” molecular design. This “acceptor–acceptor” skeleton comprises theobromine and thiadiazole, two electron-withdrawing groups that lower energy levels and suppress photooxidation. This differentiates these dyes from the widely adopted “donor–acceptor” skeleton, where photooxidation is facilitated by the presence of electron-donating units. Simultaneously, sidechains on organic dyes used to enhance solution processability, crucial for film transparency, introduce an additional photooxidation pathway. With this “acceptor–acceptor” skeleton, the destabilization from sidechains was offset by the stability enhancement from the electronic effects in the backbone. Additionally, when blended within an industrial polymer, poly(styrene-butadiene-styrene) (SBS), their enhanced solubility enables the formation of highly transparent films, crucial for reducing scattering loss in LEDs. Furthermore, resultant dye-SBS films achieved photoluminescence quantum yields (PLQYs) of around 90% under ambient conditions. Taking advantage of their transparency and solution processability, we fabricated a waveguide with this theobromine-dye-SBS composite, which was subsequentially assembled into an edge-lit LED device of no glare and enhanced aesthetics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1992

The effect of gravity modulation on thermosolutal convection in an infinite layer of fluid

The effect of time-periodic vertical gravity modulation on the onset of thermosolutal convection in an infinite horizontal layer with stress-free boundaries is investigated using Floquet theory for the linear stability analysis. Situations for which the fluid layer is stably stratified in either the fingering or diffusive regimes of double-diffusive convection are considered. Results are presented both with and without steady background acceleration. Modulation may stabilize an unstable base solution or destabilize a stable base solution. In addition to synchronous and subharmonic response to the modulation frequency, instability in the double diffusive system can occur via a complex conjugate mode. In the diffusive regime, where oscillatory onset occurs in the unmodulated system, regions of resonant instability occur and exhibit strong coupling with the unmodulated oscillatory frequency. The response to modulation of the fundamental instability of the unmodulated system is described both analytically and numerically; in the double-diffusive system this mode persists under subcritical conditions as a high-frequency lobe.

Saunders, B. V.↗