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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 1,243 records · Page 69
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Tutorial: Understanding residual stress in polycrystalline thin films through real-time measurements and physical models

Residual stress is a long-standing issue in thin film growth. Better understanding and control of film stress would lead to enhanced performance and reduced failures. In this work, we review how thin film stress is measured and interpreted. The results are used to describe a comprehensive picture that is emerging of what controls stress evolution. Examples from multiple studies are discussed to illustrate how the stress depends on key parameters (e.g., growth rate, material type, temperature, grain size, morphology, etc.). The corresponding stress-generating mechanisms that have been proposed to explain the data are also described. To develop a fuller understanding, we consider the kinetic factors that determine how much each of these processes contributes to the overall stress under different conditions. This leads to a kinetic model that can predict the dependence of the stress on multiple parameters. The model results are compared with the experiments to show how this approach can explain many features of stress evolution.

Chason, Eric↗
DOE OSTI2016

Ion-beam-spurted dimethyl-sulfate-doped PEDOT:PSS composite-layer-aligning liquid crystal with low residual direct-current voltage

Thin ion-beam (IB)-spurted dimethyl sulfate/poly(3,4-ethylenedioxythiophene) polystyrene sulfonate (DMS/PEDOT:PSS) layers with improved electro-optic performance are presented for aligning liquid crystals. IB spurting is effective for enhancing the conductivity of such layers, as well as the anchoring energy of the liquid crystals sandwiched between them. Compared with a commercial twisted-nematic cell assembled with polyimide alignment layers, the same cell assembled with 3.0-keV IB-spurted DMS/PEDOT:PSS alignment layers shows a 38% faster switching and a 93% lower residual direct current. The improved electro-optic performance here is likely due to the enhanced electric field effect and the charge-releasing ability of thin IB-spurted DMS/PEDOT:PSS layers.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Effects of residual kinetic energy on yield degradation and ion temperature asymmetries in inertial confinement fusion implosions

The study of Rayleigh–Taylor instability in the deceleration phase of inertial confinement fusion implosions is carried out using the three-dimensional (3-D) radiation-hydrodynamic Eulerian parallel code DEC3D. In this paper, we show that the yield-over-clean is a strong function of the residual kinetic energy (RKE) for low modes. Our analytical models indicate that the behavior of larger hot-spot volumes observed in low modes and the consequential pressure degradation can be explained in terms of increasing the RKE. These results are derived using a simple adiabatic implosion model of the deceleration phase as well as through an extensive set of 3-D single-mode simulations using the code DEC3D. The effect of the bulk velocity broadening on ion temperature asymmetries is analyzed for different mode numbers ℓ = 1 -12. The jet observed in low mode ℓ = 1 is shown to cause the largest ion temperature variation in the mode spectrum. Finally, the vortices of high modes within the cold bubbles are shown to cause lower ion temperature variations than low modes.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2019

First results from the implementation of the ITER diagnostic residual gas analyzer prototype at Wendelstein 7-X

Fusion reactors and long pulse fusion experiments heavily depend on a continuous fuel cycle, which requires detailed monitoring of exhaust gases. We have used a diagnostic residual gas analyzer (DRGA) built as a prototype for ITER and integrated it on the most advanced stellarator fusion experiment, Wendelstein 7-X (W7-X). The DRGA was equipped with a sampling tube and assessed for gas time of flight sample response, effects of magnetic field on gas detection and practical aspects of use in a state of the art fusion environment. The setup was successfully commissioned and operated and was used to observe the gas composition of W7-X exhaust gases. The measured time of flight gas response was found to be in the order of a second for a 7 m sample tube. High values of magnetic field were found to affect the partial pressure readings of the DRGA and suggest that additional shielding is necessary in future experimental campaigns.

47 OTHER INSTRUMENTATION↗
DOE OSTI2020

Inferring thermal ion temperature and residual kinetic energy from nuclear measurements in inertial confinement fusion implosions

In inertial con finement fusion implosion experiments, the presence of residual anisotropic fluid motion within the stagnating hot spot leads to signifi cant variations in ion-temperature measurements using neutron time- of-flight detectors along different lines of sight. The minimum ion-temperature measurement is typically used as representative of the thermal temperature. In the presence of isotropic flows, however, even the minimum DT neutron-inferred ion temperature can be well above the plasma thermal temperature. Using both DD and DT neutron-inferred ion-temperature measurements, we show that it is possible to determine the contribution of isotropic flows and infer the DT burn-averaged thermal ion temperature. The contribution of large isotropic flows on driving the ratio of DD to DT neutron-inferred ion temperatures well below unity and approaching the lower bound of 0.8 is demonstrated in multimode simulations. The minimum DD neutron- inferred ion temperature is determined from the velocity variance analysis, accounting for the presence of isotropic flows. Being close to the DT burn-averaged thermal ion temperature, the inferred DD minimum ion temperatures demonstrate a strong correlation with the experimental yields in the OMEGA implosion database. An analytical expression is also derived to explain the effect of mode ℓ = 1 ion-temperature measurement asymmetry on yield degradations caused by the anisotropic flows.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Molecular structures of residual solvent in polyacrylonitrile based electrolytes: Implications for conductivity and stability

Lithium-ion batteries increasingly play significant roles in modern technologies; however, increased energy density also raises concerns about electrolyte safety. Traditional electrolytes that use volatile organic solvents face risks of thermal runaways and fires from electrode shorting. In response, polymer-based solid electrolytes have been developed for replacement. Polyacrylonitrile (PAN) is a promising fire-resistant component for electrolyte fabrication, but its limited solubility necessitates using low-volatility solvents, which are notoriously difficult to remove in subsequent drying processes. Here, we use femtosecond two-dimensional infrared spectroscopy to provide an in-depth understanding of how residual solvent from processing affects the molecular structures and dynamics within a polymer electrolyte. To this end, linear and nonlinear infrared spectroscopies are employed to interrogate the molecular interactions in PAN-based electrolytes containing various contents of N,N-dimethylformamide (DMF). We show that the amount of DMF within the PAN electrolyte affects the Li+ structure. Further, the coordination can proceed through the carbonyl group and/or the amide nitrogen to form antiparallel structures with the nitrile groups of PAN through dipole–dipole interactions. The free motion of DMF is drastically inhibited upon interaction with Li+ and PAN, which decreases the ionic conductivity and potentially affects the stability (resistance toward removal and chemical decomposition). These findings have implications for the design and processing of solid polymer electrolytes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

Radon transform on a space over a residue class ring

The functions on a space of dimension N over the residue class ring Z{sub n} modulo n that are invariant with respect to the group GL(N,Z{sub n}) form a commutative convolution algebra. We describe the structure of this algebra and find the eigenvectors and eigenvalues of the operators of multiplication by elements of this algebra. The results thus obtained are applied to solve the inverse problem for the hyperplane Radon transform on Z{sup N}{sub n}. Bibliography: 2 titles.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

Joint neutron crystallographic and NMR solution studies of Tyr residue ionization and hydrogen bonding: Implications for enzyme-mediated proton transfer

Proton transfer is a fundamental mechanism at the core of many enzyme-catalyzed reactions. It is also exquisitely sensitive to a number of factors, including pH, electrostatics, proper active-site geometry, and chemistry. Carbonic anhydrase has evolved a fast and efficient way to conduct protons through a combination of hydrophilic amino acid side chains that coordinate a highly ordered H-bonded water network. This study uses a powerful approach, combining NMR solution studies with neutron protein crystallography, to determine the effect of pH and divalent cations on key residues involved in proton transfer in human carbonic anhydrase. Lastly, the results have broad implications for our understanding of proton transfer and how subtle changes in ionization and H-bonding interactions can modulate enzyme catalysis.

36 MATERIALS SCIENCE↗
DOE OSTI2019

The structure of the colorectal cancer-associated enzyme GalNAc-T12 reveals how nonconserved residues dictate its function

Polypeptide N-acetylgalactosaminyl transferases (GalNAc-Ts) initiate mucin type O-glycosylation by catalyzing the transfer of N-acetylgalactosamine (GalNAc) to Ser or Thr on a protein substrate. Inactive and partially active variants of the isoenzyme GalNAc-T12 are present in subsets of patients with colorectal cancer, and several of these variants alter nonconserved residues with unknown functions. While previous biochemical studies have demonstrated that GalNAc-T12 selects for peptide and glycopeptide substrates through unique interactions with its catalytic and lectin domains, the molecular basis for this distinct substrate selectivity remains elusive. Here we examine the molecular basis of the activity and substrate selectivity of GalNAc-T12. The X-ray crystal structure of GalNAc-T12 in complex with a di-glycosylated peptide substrate reveals how a nonconserved GalNAc binding pocket in the GalNAc-T12 catalytic domain dictates its unique substrate selectivity. In addition, the structure provides insight into how colorectal cancer mutations disrupt the activity of GalNAc-T12 and illustrates how the rules dictating GalNAc-T12 function are distinct from those for other GalNAc-Ts.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2024

The distinctive mechanical and structural signatures of residual force enhancement in myofibers

In muscle, titin proteins connect myofilaments together and are thought to be critical for contraction, especially during residual force enhancement (RFE) when steady-state force is elevated after an active stretch. We investigated titin’s function during contraction using small-angle X-ray diffraction to track structural changes before and after 50% titin cleavage and in the RFE-deficient,mdmtitin mutant. We report that the RFE state is structurally distinct from pure isometric contractions, with increased thick filament strain and decreased lattice spacing, most likely caused by elevated titin-based forces. Furthermore, no RFE structural state was detected inmdmmuscle. We posit that decreased lattice spacing, increased thick filament stiffness, and increased non-cross-bridge forces are the major contributors to RFE. We conclude that titin directly contributes to RFE.

Science & Technology - Other Topics↗
DOE OSTI2014

Aromatic anchor at an invariant hormone-receptor interface: Function of insulin residue B24 with application to protein design

Crystallographic studies of insulin bound to fragments of the insulin receptor have recently defined the topography of the primary hormone-receptor interface. Here, we have investigated the role of Phe B24 , an invariant aromatic anchor at this interface and site of a human mutation causing diabetes mellitus. An extensive set of B24 substitutions has been constructed and tested for effects on receptor binding. Although aromaticity has long been considered a key requirement at this position, Met B24 was found to confer essentially native affinity and bioactivity. Molecular modeling suggests that this linear side chain can serve as an alternative hydrophobic anchor at the hormone-receptor interface. These findings motivated further substitution of Phe B24 by cyclohexanylalanine (Cha), which contains a nonplanar aliphatic ring. Contrary to expectations, [Cha B24 ]insulin likewise exhibited high activity. Furthermore, its resistance to fibrillation and the rapid rate of hexamer disassembly, properties of potential therapeutic advantage, were enhanced. The crystal structure of the Cha B24 analog, determined as an R 6 zinc-stabilized hexamer at a resolution of 1.5 Å, closely resembles that of wild-type insulin. The nonplanar aliphatic ring exhibits two chair conformations with partial occupancies, each recapitulating the role of Phe B24 at the dimer interface. Together, these studies have defined structural requirements of an anchor residue within the B24-binding pocket of the insulin receptor; similar molecular principles are likely to pertain to insulin-related growth factors. Finally, our results highlight in particular the utility of nonaromatic side chains as probes of the B24 pocket and suggest that the nonstandard Cha side chain may have therapeutic utility.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2015

Role of Conserved Proline Residues in Human Apolipoprotein A-IV Structure and Function

Apolipoprotein (apo)A-IV is a lipid emulsifying protein linked to a range of protective roles in obesity, diabetes, and cardiovascular disease. It exists in several states in plasma including lipid-bound in HDL and chylomicrons and as monomeric and dimeric lipid-free/poor forms. Our recent x-ray crystal structure of the central domain of apoA-IV shows that it adopts an elongated helical structure that dimerizes via two long reciprocating helices. A striking feature is the alignment of conserved proline residues across the dimer interface. We speculated that this plays important roles in the structure of the lipid-free protein and its ability to bind lipid. Here we show that the systematic conversion of these prolines to alanine increased the thermodynamic stability of apoA-IV and its propensity to oligomerize. Despite the structural stabilization, we noted an increase in the ability to bind and reorganize lipids and to promote cholesterol efflux from cells. The novel properties of these mutants allowed us to isolate the first trimeric form of an exchangeable apolipoprotein and characterize it by small-angle x-ray scattering and chemical cross-linking. Here, the results suggest that the reciprocating helix interaction is a common feature of all apoA-IV oligomers. We propose a model of how self-association of apoA-IV can result in spherical lipoprotein particles, a model that may have broader applications to other exchangeable apolipoprotein family members.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2019

Direct observation of intermediates in the SufS cysteine desulfurase reaction reveals functional roles of conserved active-site residues

Iron-sulfur (Fe-S) clusters are necessary for the proper functioning of numerous metalloproteins. Fe-S cluster (Isc) and sulfur utilization factor (Suf) pathways are the key biosynthetic routes responsible for generating these Fe-S cluster prosthetic groups in Escherichia coli. Although Isc dominates under normal conditions, Suf takes over during periods of iron depletion and oxidative stress. Sulfur acquisition via these systems relies on the ability to remove sulfur from free cysteine using a cysteine desulfurase mechanism. In the Suf pathway, the dimeric SufS protein uses the cofactor pyridoxal 5'-phosphate (PLP) to abstract sulfur from free cysteine, resulting in the production of alanine and persulfide. Despite much progress, the stepwise mechanism by which this PLP-dependent enzyme operates remains unclear. Here, using rapid-mixing kinetics in conjunction with X-ray crystallography, we analyzed the pre-steady-state kinetics of this process while assigning early intermediates of the mechanism. We employed H123A and C364A SufS variants to trap Cys-aldimine and Cys-ketimine intermediates of the cysteine desulfurase reaction, enabling direct observations of these intermediates and associated conformational changes of the SufS active site. Of note, we propose that Cys-364 is essential for positioning the Cys-aldimine for Cα deprotonation, His-123 acts to protonate the Ala-enamine intermediate, and Arg-56 facilitates catalysis by hydrogen bonding with the sulfhydryl of Cys-aldimine. Our results, along with previous SufS structural findings, suggest a detailed model of the SufS-catalyzed reaction from Cys binding to C–S bond cleavage and indicate that Arg-56, His-123, and Cys-364 are critical SufS residues in this C–S bond cleavage pathway.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Lanthanide-dependent alcohol dehydrogenases require an essential aspartate residue for metal coordination and enzymatic function

The lanthanide elements (Ln 3+ ), those with atomic numbers 57–63 (excluding promethium, Pm 3+ ), form a cofactor complex with pyrroloquinoline quinone (PQQ) in bacterial XoxF methanol dehydrogenases (MDHs) and ExaF ethanol dehydrogenases (EDHs), expanding the range of biological elements and opening novel areas of metabolism and ecology. Other MDHs, known as MxaFIs, are related in sequence and structure to these proteins, yet they instead possess a Ca 2+ -PQQ cofactor. An important missing piece of the Ln 3+ puzzle is defining what features distinguish enzymes that use Ln 3+ -PQQ cofactors from those that do not. In this work, using XoxF1 MDH from the model methylotrophic bacterium Methylorubrum extorquens AM1, we investigated the functional importance of a proposed lanthanide-coordinating aspartate residue. We report two crystal structures of XoxF1, one with and another without PQQ, both with La 3+ bound in the active-site region and coordinated by Asp 320 . Using constructs to produce either recombinant XoxF1 or its D320A variant, we show that Asp 320 is needed for in vivo catalytic function, in vitro activity, and La 3+ coordination. XoxF1 and XoxF1 D320A, when produced in the absence of La 3+ , coordinated Ca 2+ but exhibited little or no catalytic activity. We also generated the parallel substitution in ExaF to produce ExaF D319S and found that this variant loses the capacity for efficient ethanol oxidation with La 3+ . These results provide evidence that a Ln 3+ -coordinating aspartate is essential for the enzymatic functions of XoxF MDHs and ExaF EDHs, supporting the notion that sequences of these enzymes, and the genes that encode them, are markers for Ln 3+ metabolism.

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

Prevention of Residual Gas Condensation on the Laser Entry Hole Windows on Cryogenic NIF Targets Using a Protective Warm Film

Many of the early cryogenic shots on NIF were plagued by buildup of considerable mass of extraneous ice on the LEH windows, a consequence of condensation of the residual air in the surrounding chamber. Thickness of this ice depended on the exact chamber pressure and the target fielding time duration, both extremely difficult to keep constant given the broad range of target types being shot. In this paper, we describe our work in designing a robust solution in the form of a second thin film that shielded the LEH window from the contaminating ice. Several detailed cryogenic considerations were required to ensure the proper functioning of this new window, which were simulated and verified experimentally. Data from numerous subsequent shots showed marked improvement in performance, which made this new feature an essential component for all cryogenic NIF targets.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Monte Carlo Analysis of the Performance of the ITER Diagnostic Residual Gas Analyzer

The composition of exhausted gas is a key parameter in long-pulse plasma fusion experiments, and its evolution shall be monitored at timescales relevant to plasma dynamics and plasma-wall interactions. A diagnostic residual gas analyzer (DRGA) is a multisensor instrument particularly suited to these studies, and ITER will adopt DRGAs in the equatorial and in the divertor tokamak regions. In this work, we have revisited the design of the ITER divertor DRGA through simple vacuum analytical considerations supported by simulations conducted with Molflow+, a test particle Monte Carlo (TPMC) simulation code commonly used in the particle accelerator community. Here, starting with recommendations on the manufacturing of the vacuum piping of the DRGA, this work is followed by a complete vacuum characterization of the diagnostic vacuum setup (pressure profiles at base pressure and during sampling, orifice diameter, and length optimization), and finally, the in-vessel residence time of the most important gas species is simulated. These studies have allowed us to give insights into some experimental results recently found on the prototype DRGA installed in the Wendelstein W7-X stellarator.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2013

DID THE INFANT R136 AND NGC 3603 CLUSTERS UNDERGO RESIDUAL GAS EXPULSION?

Based on kinematic data observed for very young, massive clusters that appear to be in dynamical equilibrium, it has recently been argued that such young systems are examples of where the early residual gas expulsion did not happen or had no dynamical effect. The intriguing scenario of a star cluster forming through a single starburst has thereby been challenged. Choosing the case of the R136 cluster of the Large Magellanic Cloud, the most cited one in this context, we perform direct N-body computations that mimic the early evolution of this cluster including the gas-removal phase (on a thermal timescale). Our calculations show that under plausible initial conditions which are consistent with observational data, a large fraction (>60%) of a gas-expelled, expanding R136-like cluster is bound to regain dynamical equilibrium by its current age. Therefore, the recent measurements of velocity dispersion in the inner regions of R136, which indicate that the cluster is in dynamical equilibrium, are consistent with an earlier substantial gas expulsion of R136 followed by a rapid re-virialization (in Almost-Equal-To 1 Myr). Additionally, we find that the less massive Galactic NGC 3603 Young Cluster (NYC), with a substantially longer re-virialization time, is likely to be found to have deviated from dynamical equilibrium at its present age ( Almost-Equal-To 1 Myr). The recently obtained stellar proper motions in the central part of the NYC indeed suggest this and are consistent with the computed models. This work significantly extends previous models of the Orion Nebula Cluster which already demonstrated that the re-virialization time of young post-gas-expulsion clusters decreases with increasing pre-expulsion density.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

MECHANISM FOR EXCITING PLANETARY INCLINATION AND ECCENTRICITY THROUGH A RESIDUAL GAS DISK

According to the theory of Kozai resonance, the initial mutual inclination between a small body and a massive planet in an outer circular orbit is as high as {approx}39. Degree-Sign 2 for pumping the eccentricity of the inner small body. Here we show that with the presence of a residual gas disk outside two planetary orbits, the inclination can be reduced to as low as a few degrees. The presence of the disk changes the nodal precession rates and directions of the planet orbits. At the place where the two planets achieve the same nodal processing rate, vertical secular resonance (VSR) occurs so that the mutual inclination of the two planets will be excited, which might further trigger the Kozai resonance between the two planets. However, in order to pump an inner Jupiter-like planet, the conditions required for the disk and the outer planet are relatively strict. We develop a set of evolution equations, which can fit the N-body simulation quite well but can be integrated within a much shorter time. By scanning the parameter spaces using the evolution equations, we find that a massive planet (10 M{sub J} ) at 30 AU with an inclination of 6 Degree-Sign to a massive disk (50 M{sub J} ) can finally enter the Kozai resonance with an inner Jupiter around the snowline. An inclination of 20 Degree-Sign of the outer planet to the disk is required for flipping the inner one to a retrograde orbit. In multiple planet systems, the mechanism can happen between two nonadjacent planets or can inspire a chain reaction among more than two planets. This mechanism could be the source of the observed giant planets in moderate eccentric and inclined orbits, or hot Jupiters in close-in, retrograde orbits after tidal damping.

79 ASTRONOMY AND ASTROPHYSICS↗