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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 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

High pressure synthesis of a hexagonal close-packed phase of the high-entropy alloy CrMnFeCoNi

High-entropy alloys, near-equiatomic solid solutions of five or more elements, represent a new strategy for the design of materials with properties superior to those of conventional alloys. However, their phase space remains constrained, with transition metal high-entropy alloys exhibiting only face- or body-centered cubic structures. Here, we report the high-pressure synthesis of a hexagonal close-packed phase of the prototypical high-entropy alloy CrMnFeCoNi. This martensitic transformation begins at 14 GPa and is attributed to suppression of the local magnetic moments, destabilizing the initial fcc structure. Similar to fcc-to-hcp transformations in Al and the noble gases, the transformation is sluggish, occurring over a range of >40 GPa. However, the behaviour of CrMnFeCoNi is unique in that the hcp phase is retained following decompression to ambient pressure, yielding metastable fcc-hcp mixtures. This demonstrates a means of tuning the structures and properties of high-entropy alloys in a manner not achievable by conventional processing techniques.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Structural basis of BAK activation in mitochondrial apoptosis initiation

BCL-2 proteins regulate mitochondrial poration in apoptosis initiation. How the pore-forming BCL-2 Effector BAK is activated remains incompletely understood mechanistically. Here we investigate autoactivation and direct activation by BH3-only proteins, which cooperate to lower BAK threshold in membrane poration and apoptosis initiation. We define in trans BAK autoactivation as the asymmetric “BH3-in-groove” triggering of dormant BAK by active BAK. BAK autoactivation is mechanistically similar to direct activation. The structure of autoactivated BAK BH3-BAK complex reveals the conformational changes leading to helix α1 destabilization, which is a hallmark of BAK activation. Helix α1 is destabilized and restabilized in structures of BAK engaged by rationally designed, high-affinity activating and inactivating BID-like BH3 ligands, respectively. Altogether our data support the long-standing hit-and-run mechanism of BAK activation by transient binding of BH3-only proteins, demonstrating that BH3-induced structural changes are more important in BAK activation than BH3 ligand affinity.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Critical role of solvent-modulated hydrogen-binding strength in the catalytic hydrogenation of benzaldehyde on palladium

Protic and non-protic solvents influence the rate of benzaldehyde hydrogenation on Pd by one order of magnitude in the following sequence of increasing reactivity, dioxane < tetrahydrofuran < water < methanol. Despite these differences, the reaction pathway does not change; the majority of turnovers occurs via a Langmuir-Hinshelwood mechanism by stepwise addition of sorbed H to sorbed benzaldehyde, first to the carbonyl O and then to the C atom of the formyl group, forming benzyl alcohol. An analysis of the solvation energies shows that both ground and transition states are destabilized by the solvents compared to the same reaction at the gas-solid interface. The destabilization extent of the reacting organic substrates in both states are similar and, therefore, compensate each other, making the net kinetic effects inconsequential. In consequence, the marked reactivity differences arise solely from the differences in the surface stabilization of adsorbed hydrogen adatoms moderated by the four solvents-more weakly bound hydrogen adatoms, because of their solvation by solvent, exhibit higher rates of their hydrogenation reaction in kinetically relevant attack on the C atom.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Structure and thermodynamic stability of UTa 3 O 10 , a U( v )-bearing compound

Heating a mixture of uranyl(VI) nitrate and tantalum(V) oxide in the molar ratio of 2 : 3 to 1400 °C resulted in the formation of a new compound, UTa 3 O 10 . The honey colored to yellow brown crystals of UTa 3 O 10 crystallize in an orthorhombic structure with the space group Fddd (no. 70), lattice parameters a = 7.3947(1), b = 12.7599(2), c = 15.8156(2) Å, and Z = 8. Vertex sharing [TaO 6 ] 7- octahedra of two crystallographically distinct Ta cations form a three dimensional tantalate framework. Within this framework, six membered rings of [TaO 6 ] 7- octahedra are formed within the (001) plane. The center of these rings is occupied by the uranyl cations [UO 2 ] + , with an oxidation state of +5 for uranium. The pentavalence of U and Ta was confirmed by X-ray photoelectron spectroscopy and X-ray adsorption spectroscopy. The enthalpy of formation of UTa 3 O 10 from Ta 2 O 5 , β-U 3 O 7 , and U 3 O 8 has been determined to be 13.1 ± 18.1 kJ mol -1 using high temperature oxide melt solution calorimetry with sodium molybdate as the solvent at 700 °C. The close to zero enthalpy of formation of UTa 3 O 10 can be explained by closely balanced structural stabilizing and destabilizing factors, which may also apply to other UM 3 O 10 compounds.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Catastrophic depolymerization of microtubules driven by subunit shape change

We report that microtubules exhibit a dynamic instability between growth and catastrophic depolymerization. GTP-tubulin (αβ-dimer bound to GTP) self-assembles, but dephosphorylation of GTP- to GDP-tubulin within the tubule results in destabilization. While the mechanical basis for destabilization is not fully understood, one hypothesis is that dephosphorylation causes tubulin to change shape, frustrating bonds and generating stress. To test this idea, we perform molecular dynamics simulations of microtubules built from coarse-grained models of tubulin, incorporating a small compression of α-subunits associated with dephosphorylation in experiments. We find that this shape change induces depolymerization of otherwise stable systems via unpeeling “ram's horns” characteristic of microtubules. Depolymerization can be averted by caps with uncompressed α-subunits, i.e., GTP-rich end regions. Thus, the shape change is sufficient to yield microtubule behavior.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

The controlling role of atmosphere in dawsonite versus gibbsite precipitation from tetrahedral aluminate species

In highly alkaline solution, aluminum speciates as the tetrahedrally coordinated aluminate monomer, Al(OH)4- and/or dimer Al2O(OH)62-, yet precipitates as octahedrally coordinated gibbsite (Al(OH)3). This tetrahedral to octahedral transformation governs Al precipitation, which is crucial to worldwide Al production, and to the processing of caustic high-level radioactive wastes. Despite its significance, the transformation pathway remains unknown. Here we explore the roles of atmospheric water and carbon dioxide in mediating the transformation of the tetrahedrally coordinated potassium aluminate dimer salt (K2Al2O(OH)6) to gibbsite versus potassium dawsonite (KAl(CO3)(OH)2). A combination of in-situ attenuated total reflection infrared spectroscopy, ex-situ micro X-ray diffraction, and multivariate curve resolution-alternating least squares chemometrics analysis reveals that humidity plays a key role in the transformation by limiting the amount of alkalinity neutralization by dissolved CO2. Lower humidity favors higher alkalinity and incorporation of carbonate species in the final Al product to form KAl(CO3)(OH)2. Higher humidity enables more acid generation that destabilizes dawsonite and favors gibbsite as the solubility limiting phase. Because the transformation was restricted to occur in thin water films, the results suggest that transition from tetra- to octahedrally coordinated Al does not have to occur in bulk solution, as has often been hypothesized, but may instead appear on the source mineral surface.

Dembowski, Mateusz↗
DOE OSTI2014

Kinetic theory of the electron bounce instability in two dimensional current sheets—Full electromagnetic treatment

In the general context of understanding the possible destabilization of a current sheet with applications to magnetospheric substorms or solar flares, a kinetic model is proposed for studying the resonant interaction between electromagnetic fluctuations and trapped bouncing electrons in a 2D current sheet. Tur et al. [A. Tur et al., Phys. Plasmas 17, 102905 (2010)] and Fruit et al. [G. Fruit et al., Phys. Plasmas 20, 022113 (2013)] already used this model to investigate the possibilities of electrostatic instabilities. Here, the model is completed for full electromagnetic perturbations. Starting with a modified Harris sheet as equilibrium state, the linearized gyrokinetic Vlasov equation is solved for electromagnetic fluctuations with period of the order of the electron bounce period. The particle motion is restricted to its first Fourier component along the magnetic field and this allows the complete time integration of the non local perturbed distribution functions. The dispersion relation for electromagnetic modes is finally obtained through the quasineutrality condition and the Ampere's law for the current density. It is found that for mildly strechted current, undamped modes oscillate at typical electron bounce frequency with wavelength of the order of the plasma sheet half thickness. As the stretching of the plasma sheet becomes more intense, the frequency of these normal modes decreases and beyond a certain threshold in ε = B{sub z}/B{sub lobes}, the mode becomes explosive with typical growth rate of a few tens of seconds. The free energy contained in the bouncing motion of the electrons may trigger an electromagnetic instability able to disrupt the cross-tail current in a few seconds. This new instability–electromagnetic electron-bounce instability–may explain fast and global scale destabilization of current sheets as required to describe substorm phenomena.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Gyrokinetic simulations of collisionless reconnection in turbulent non-uniform plasmas

We present nonlinear gyrokinetic simulations of collisionless magnetic reconnection with non-uniformities in the plasma density, the electron temperature, and the ion temperature. The density gradient can stabilize reconnection due to diamagnetic effects but destabilize driftwave modes that produce turbulence. The electron temperature gradient triggers microtearing modes that drive rapid small-scale reconnection and strong electron heat transport. The ion temperature gradient destabilizes ion temperature gradient modes that, like the driftwaves, may enhance reconnection in some cases.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Coupling of ion temperature gradient and trapped electron modes in the presence of impurities in tokamak plasmas

The coupling of ion temperature gradient (ITG or η{sub i}) mode and trapped electron mode (TEM) in the presence of impurity ions is numerically investigated in toroidal collisionless plasmas, using the gyrokinetic integral eigenmode equation. A framework for excitations of the ITG modes and TEMs with respect to their driving sources is formulated first, and then the roles of impurity ions played in are analyzed comprehensively. In particular, the characteristics of the ITG and TEM instabilities in the presence of impurity ions are emphasized for both strong and weak coupling (hybrid and coexistent) cases. It is found that the impurity ions with inwardly (outwardly) peaked density profiles have stabilizing (destabilizing) effects on the hybrid (namely the TE-ITG) modes in consistence with previous works. A new finding of this work is that the impurity ions have stabilizing effects on TEMs in small η{sub i} (η{sub i}≤1) regime regardless of peaking directions of their density profiles whereas the impurity ions with density gradient L{sub ez}=L{sub ne}/L{sub nz}>1 (L{sub ez}<1) destabilize (stabilize) the TEMs in large η{sub i} (η{sub i}≥1) regime. In addition, the dependences of the growth rate, real frequency, eigenmode structure, and wave spectrum on charge concentration, charge number, and mass of impurity ions are analyzed in detail. The necessity for taking impurity ion effects on the features of turbulence into account in future transport experimental data analyses is also discussed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Effects of a weakly 3-D equilibrium on ideal magnetohydrodynamic instabilities

The effect of a small three-dimensional equilibrium distortion on an otherwise axisymmetric configuration is shown to be destabilizing to ideal magnetohydrodynamic modes. The calculations assume that the 3-D fields are weak and that shielding physics is present so that no islands appear in the resulting equilibrium. An eigenfunction that has coupled harmonics of different toroidal mode number is constructed using a perturbation approach. The theory is applied to the case of tokamak H-modes with shielded resonant magnetic perturbations (RMPs) present indicating RMPs can be destabilizing to intermediate-n peeling-ballooning modes.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Control of linear modes in cylindrical resistive magnetohydrodynamics with a resistive wall, plasma rotation, and complex gain

Feedback stabilization of magnetohydrodynamic (MHD) modes in a tokamak is studied in a cylindrical model with a resistive wall, plasma resistivity, viscosity, and toroidal rotation. The control is based on a linear combination of the normal and tangential components of the magnetic field just inside the resistive wall. The feedback includes complex gain, for both the normal and for the tangential components, and it is known that the imaginary part of the feedback for the former is equivalent to plasma rotation [J. M. Finn and L. Chacon, Phys. Plasmas 11, 1866 (2004)]. The work includes (1) analysis with a reduced resistive MHD model for a tokamak with finite β and with stepfunction current density and pressure profiles, and (2) computations with a full compressible visco-resistive MHD model with smooth decreasing profiles of current density and pressure. The equilibria are stable for β = 0 and the marginal stability values β{sub rp,rw} < β{sub rp,iw} < β{sub ip,rw} < β{sub ip,iw} (resistive plasma, resistive wall; resistive plasma, ideal wall; ideal plasma, resistive wall; and ideal plasma, ideal wall) are computed for both models. The main results are: (a) imaginary gain with normal sensors or plasma rotation stabilizes below β{sub rp,iw} because rotation suppresses the diffusion of flux from the plasma out through the wall and, more surprisingly, (b) rotation or imaginary gain with normal sensors destabilizes above β{sub rp,iw} because it prevents the feedback flux from entering the plasma through the resistive wall to form a virtual wall. A method of using complex gain G{sub i} to optimize in the presence of rotation in this regime with β > β{sub rp,iw} is presented. The effect of imaginary gain with tangential sensors is more complicated but essentially destabilizes above and below β{sub rp,iw}.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Spatial localization of resistive drift wave structure in tokamak edge plasmas with an embedded magnetic island

Resistive drift wave instability is investigated numerically in tokamak edge plasma confined by sheared slab magnetic field geometry with an embedded magnetic island. The focus is on the structural characteristics of eigenmode inside the island, where the density profile tends to be flattened. A transition of the dominant eigenmode occurs around a critical island width w{sub c}. For thin islands with a width below w{sub c}, two global long wavelength eigenmodes with approximately the same growth rate but different eigenfrequency are excited, which are stabilized by the magnetic island through two-dimensional mode coupling in both x and y (corresponding to radial and poloidal in tokamak) directions. On the other hand, a short wavelength eigenmode, which is destabilized by thick islands with a width above w{sub c}, dominates the edge fluctuation, showing a prominent structural localization in the region between the X-point and the O-point of the magnetic island. The main destabilization mechanism is identified as the mode coupling in the y direction, which is similar to the so-called toroidal coupling in tokamak plasmas. These three eigenmodes may coexist in the drift wave fluctuation for the island with a width around w{sub c}. It is demonstrated that the structural localization results mainly from the quasilinear flattening of density profile inside the magnetic island.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Linear calculations of edge current driven kink modes with BOUT++ code

This work extends previous BOUT++ work to systematically study the impact of edge current density on edge localized modes, and to benchmark with the GATO and ELITE codes. Using the CORSICA code, a set of equilibria was generated with different edge current densities by keeping total current and pressure profile fixed. Based on these equilibria, the effects of the edge current density on the MHD instabilities were studied with the 3-field BOUT++ code. For the linear calculations, with increasing edge current density, the dominant modes are changed from intermediate-n and high-n ballooning modes to low-n kink modes, and the linear growth rate becomes smaller. The edge current provides stabilizing effects on ballooning modes due to the increase of local shear at the outer mid-plane with the edge current. For edge kink modes, however, the edge current does not always provide a destabilizing effect; with increasing edge current, the linear growth rate first increases, and then decreases. In benchmark calculations for BOUT++ against the linear results with the GATO and ELITE codes, the vacuum model has important effects on the edge kink mode calculations. By setting a realistic density profile and Spitzer resistivity profile in the vacuum region, the resistivity was found to have a destabilizing effect on both the kink mode and on the ballooning mode. With diamagnetic effects included, the intermediate-n and high-n ballooning modes can be totally stabilized for finite edge current density.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Microhydrated aromatic cluster cations: Binding motifs of 4-aminobenzonitrile-(H{sub 2}O){sub n} cluster cations with n ≤ 4

Infrared photodissociation (IRPD) spectra of mass-selected 4-aminobenzonitrile-(water){sub n} cluster cations, ABN{sup +}-(H{sub 2}O){sub n} with n ≤ 4, recorded in the N–H and O–H stretch ranges are analyzed by quantum chemical calculations at the M06-2X/aug-cc-pVTZ level to determine the evolution of the initial microhydration process of this bifunctional aromatic cation in its ground electronic state. IRPD spectra of cold clusters tagged with Ar and N{sub 2} display higher resolution and allow for a clear-cut structural assignment. The clusters are generated in an electron impact source, which generates predominantly the most stable isomers. The IRPD spectra are assigned to single isomers for n = 1–3. The preferred cluster growth begins with sequential hydration of the two acidic NH protons of the amino group (n = 1–2), which is followed by attachment of secondary H{sub 2}O ligands hydrogen-bonded to the first-shell ligands (n = 3–4). These symmetric and branched structures are more stable than those with a cyclic H-bonded solvent network. Moreover, in the size range n ≤ 4 the formation of a solvent network stabilized by strong cooperative effects is favored over interior ion hydration which is destabilized by noncooperative effects. The potential of the ABN{sup +}-H{sub 2}O dimer is characterized in detail and supports the cluster growth derived from the IRPD spectra. Although the N–H bonds are destabilized by stepwise microhydration, which is accompanied by increasing charge transfer from ABN{sup +} to the solvent cluster, no proton transfer to the solvent is observed for n ≤ 4.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Nuclear quantum effects in water exchange around lithium and fluoride ions

We employ classical and ring polymer molecular dynamics simulations to study the effect of nuclear quantum fluctuations on the structure and the water exchange dynamics of aqueous solutions of lithium and fluoride ions. While we obtain reasonably good agreement with experimental data for solutions of lithium by augmenting the Coulombic interactions between the ion and the water molecules with a standard Lennard-Jones ion-oxygen potential, the same is not true for solutions of fluoride, for which we find that a potential with a softer repulsive wall gives much better agreement. A small degree of destabilization of the first hydration shell is found in quantum simulations of both ions when compared with classical simulations, with the shell becoming less sharply defined and the mean residence time of the water molecules in the shell decreasing. In line with these modest differences, we find that the mechanisms of the exchange processes are unaffected by quantization, so a classical description of these reactions gives qualitatively correct and quantitatively reasonable results. We also find that the quantum effects in solutions of lithium are larger than in solutions of fluoride. This is partly due to the stronger interaction of lithium with water molecules, partly due to the lighter mass of lithium and partly due to competing quantum effects in the hydration of fluoride, which are absent in the hydration of lithium.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Impurity effects on short wavelength ion temperature gradient mode in elongated tokamak plasmas

The effects of impurity ions on the short wavelength ion temperature gradient (SWITG) driven instability in elongated tokamak plasmas are numerically investigated with the gyrokinetic integral eigenmode equation. It is found that for a moderate electron density gradient, the SWITG mode is first destabilized and then stabilized with increasing elongation κ, which is different from the conventional long wavelength ITG mode. For a large electron density gradient, the elongation can effectively stabilize the SWITG mode. Moreover, the low Z impurity ions with inwardly (outwardly) peaked density profiles have stabilizing (destabilizing) effects on the SWITG modes in elongated plasmas. Interestingly, the high Z tungsten impurity ions with inwardly peaked density profiles play a stronger stabilizing role in the SWITG modes than the low Z impurity ions (such as carbon and oxygen) do. In particular, the high Z tungsten impurity ions with a weakly outwardly peaked density profile still have a stabilizing effect. Finally, the critical threshold of impurity density gradient scale length for exciting impurity mode is also numerically obtained, indicating that the impurity mode is harder to be excited in elongated plasmas than in circular ones.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Amplitude equations for collective spatio-temporal dynamics in arrays of coupled systems

We study the coupling induced destabilization in an array of identical oscillators coupled in a ring structure where the number of oscillators in the ring is large. The coupling structure includes different types of interactions with several next neighbors. We derive an amplitude equation of Ginzburg-Landau type, which describes the destabilization of a uniform stationary state and close-by solutions in the limit of a large number of nodes. Studying numerically an example of unidirectionally coupled Duffing oscillators, we observe a coupling induced transition to collective spatio-temporal chaos, which can be understood using the derived amplitude equations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗