SEARCH · Search NASA
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.
Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.
Structural dynamics research on launch vehicles at Langley Research Center, examining analytical method limitations and need for improved mathematical models for vibrational characteristics
Structural dynamics research on launch vehicles at Langley Research Center, examining analytical method limitations and need for improved mathematical models for vibrational characteristics
Here, we report the in situ structures and dynamics of hydrogenated polybutadiene (PB) chains bound to carbon black nanoparticle surfaces in polymer solutions composed of deuterated PB and deuterated toluene using small-angle neutron scattering and neutron spin-echo techniques together with molecular dynamics (MD) simulations. The experimental results showed that the swollen bound polymer chains exhibit the collective dynamics (the so-called breathing mode) at polymer concentrations ( c ) below and above the overlap polymer concentration ( c *) (i.e., 0.61 < c/c * < 1.83), where the concentration profiles of the bound polymer remained unchanged with the different c values. Interestingly, the collective dynamics slowed down by a factor of 2 compared to that in pure d-toluene when the chain lengths of the bound polymer and matrix polymer were equal. However, when the free polymer chains were longer than the bound polymer chains, the decrease in collective dynamics was not as significant. MD simulations were performed to explore the interfacial event as a whole. As a result, we found that the matrix polymer chains, whose length is equal to that of the bound polymer, can be accommodated in the bound polymer layer effectively and are “strangulated” by the bound polymer chains, while the longer matrix polymer chains only partly penetrate into the bound chains and the diffusion behavior was hardly affected compared to that in bulk.
We aim to acquire measurements of the structure and dynamics of certain liquid-fluid interfaces using an ensemble of techniques in collaboration: (1) Total internal reflection (TIR) Surface light scattering spectroscopy (SLSS), (2) Brewster angle microscopy (BAM), and (3) Drop-shape analysis. SLSS and BAM can be done on a shared interfacial footprint. Results using a 50-50 mixture of pentane-isohexane, which extends the range of NASA's Confined Vapor Bubble (CVB) experiment, yield surface tension results that differ from the expected Langmuir Fit. These results were confirmed using both the SLSS and drop-shape analysis approaches.
Two-dimensional ultraviolet spectroscopy has the potential to deliver rich structural and dynamical information on biomolecules such as DNA and proteins.
New NASA launch vehicles will require development of robust systems in a fiscally-constrained environment. NASA, Department of Defense (DoD), and commercial space companies routinely conduct ground vibration tests as an essential part of math model validation and launch vehicle certification. Although ground vibration testing must be a part of the integrated test planning process, more affordable approaches must also be considered. A study evaluated several ground vibration test options for the NASA Constellation Program flight test vehicles, Orion-1 and Orion-2, which concluded that more affordable ground vibration test options are available. The motivation for ground vibration testing is supported by historical examples from NASA and DoD. The approach used in the present study employed surveys of ground vibration test subject-matter experts that provided data to qualitatively rank six test options. Twenty-five experts from NASA, DoD, and industry provided scoring and comments for this study. The current study determined that both element-level modal tests and integrated vehicle modal tests have technical merits. Both have been successful in validating structural dynamic math models of launch vehicles. However, element-level testing has less overall cost and schedule risk as compared to integrated vehicle testing. Future NASA launch vehicle development programs should anticipate that some structural dynamics testing will be necessary. Analysis alone will be inadequate to certify a crew-capable launch vehicle. At a minimum, component and element structural dynamic tests are recommended for new vehicle elements. Three viable structural dynamic test options were identified. Modal testing of the new vehicle elements and an integrated vehicle test on the mobile launcher provided the optimal trade between technical, cost, and schedule.
The structure and dynamics of lipid membranes in the presence of extracellular macromolecules are critical for cell membrane functions and many pharmaceutical applications. The pathogen virulence-suppressing end-phosphorylated polyethylene glycol (PEG) triblock copolymer (Pi-ABAPEG) markedly changes the interactions with lipid vesicle membranes and prevents PEG-induced vesicle phase separation in contrast to the unphosphorylated copolymer (ABAPEG). Pi-ABAPEG weakly absorbs on the surface of lipid vesicle membranes and slightly changes the structure of 1,2-dimyristoyl-sn-glycero-3-phosphocholine (DMPC) unilamellar vesicles at 37 °C, as evidenced by small angle neutron scattering. X-ray reflectivity measurements confirm the weak adsorption of Pi-ABAPEG on DMPC monolayer, resulting in a more compact DMPC monolayer structure. Neutron spin-echo results show that the adsorption of Pi-ABAPEG on DMPC vesicle membranes increases the membrane bending modulus $κ$.
Topological structures are effective descriptors of the nonequilibrium dynamics of diverse many-body systems. For example, motile, point-like topological defects capture the salient features of two-dimensional active liquid crystals composed of energy-consuming anisotropic units. We dispersed force-generating microtubule bundles in a passive colloidal liquid crystal to form a three-dimensional active nematic. Light-sheet microscopy revealed the temporal evolution of the millimeter-scale structure of these active nematics with single-bundle resolution. The primary topological excitations are extended, charge-neutral disclination loops that undergo complex dynamics and recombination events. Our work suggests a framework for analyzing the nonequilibrium dynamics of bulk anisotropic systems as diverse as driven complex fluids, active metamaterials, biological tissues, and collections of robots or organisms.
Acidification of plant primary cell walls causes cell wall expansion and plant growth. To understand how acidic pH affects the molecular structure and dynamics of wall polysaccharides, we have now characterized and compared Arabidopsis thaliana primary cell walls in neutral (pH 6.8) and acidic (pH 4.0) conditions using solid-state NMR spectroscopy. Quantitative 13C solid-state NMR spectra indicate that the pH 4.0 cell wall has neutral galacturonic acid residues in homogalacturonan (HG) and rhamnogalacturonan (RG). 13C INEPT spectra, which selectively detect highly dynamic polymers, indicate that some of the HG and RG chains in the interfibrillar region have become more dynamic in the acidic wall compared to the neutral cell wall, whereas other chains have become more rigid. Consistent with this increased dynamic heterogeneity, C–H dipolar couplings and 2D 13C–13C correlation spectra indicate that some of the HG backbones are partially aggregated in the acidic cell wall. Moreover, 2D correlation spectra measured with long mixing times indicate that the acidic cell wall has weaker cellulose–pectin interactions, and water-polysaccharide 1H spin diffusion data show that cellulose microfibrils are better hydrated at low pH. Taken together, these results indicate a cascade of chemical and conformational changes of wall polysaccharides due to cell wall acidification. These changes start with neutralization of the pectic polysaccharides, which disrupts calcium crosslinking of HG, causes partial aggregation of the interfibrillar HG, weakens cellulose–pectin interactions, and increases the hydration of both cellulose microfibrils and matrix polysaccharides. These molecular-level structural and dynamical changes are expected to facilitate polysaccharide slippage, which underlies cell wall loosening and expansion, and may occur both independent of and as a consequence of protein-mediated wall loosening.
Polysiloxane is one of the most important polymeric materials in technological use. Polydimethylsiloxane displays glass-like mechanical properties at low temperatures. Incorporation of phenyl siloxane, via copolymerization for example, improves not only the low-temperature elasticity but also enhances its performance over a wide range of temperatures. Copolymerization with the phenyl component can significantly change the microscopic properties of polysiloxanes, such as chain dynamics and relaxation. However, despite much work in the literature, the influence of such changes is still not clearly understood. In this work, we systematically study the structure and dynamics of random poly(dimethyl- co -diphenyl)siloxane via atomistic molecular dynamics simulations. As the molar ratio Φ of the diphenyl component increases, we find that the size of the linear copolymer chain expands. At the same time, the chain-diffusivity slows down by over an order of magnitudes. In conclusion, the reduced diffusivity appears to be a result of a complex interplay between the structural and dynamic changes induced by phenyl substitution.
Final technical report for he DOE QuantISED grant "Structure and Dynamics of Entanglement in Large Quantum Systems", awarded to Profs. Albion Lawrence and Matthew Headrick a Brandeis University. The work on this grant included entanglement in "matrix quantum mechanics", a system wih large numbers of degrees of freedom; the dynamics of a system coupled to a large environment; and the formulation of he "bit threads" picture of entanglement in quantum systems which are equivalent to a theory of quantum gravity.
Recent research efforts were directed towards sharpening the understanding of kinematical and dynamical properties of the Uranian rings, with the combination of Earth-based and Voyager observations, and in obtaining and interpreting new observations of the Saturn system from the remarkable stellar occultation of 3 Jul. 1989. Some of the highlights studied include: (1) a detailed comparison of structure and dynamics of the Uranus rings from joint analysis of high quality Earth-based data and the complete set of Voyager occultation measurements; (2) a comprehensive search for weak normal modes excited in the Uranian rings, analogous to the m = 2 and m = 0 normal modes previously identified for the delta and gamma rings; (3) an ongoing search for faint rings and ring arcs of Uranus, using both Voyager images of the rings and Earth-based and spacecraft stellar occultation data; (4) a comparison of upper stratospheric temperatures of Uranus inferred from Voyager ultraviolet occultations with results of ground-based occultation observations; and (5) observations of the 3 Jul. 1989 Saturn occultation of 28 Sgr.
Combining experimental results obtained with X-ray scattering and field-gradient nuclear magnetic resonance (NMR) and an assessment of new and previous dielectric and rheology data, our study focuses on the molecular weight (M w ) evolution of local structure and dynamics in a homologous series of covalently bonded ionic liquids. Performed on a family of electrolytes with a tailored degree of ionic decoupling, this study reveals the differences between monomeric and oligomeric melts with respect to their structural organization, mass and charge transport, and molecular diffusion. Our work demonstrates that for the monomeric compound, the broadband conductivity and mechanical spectra reflect the same underlying distribution of activation barriers and that the Random Barrier Model describes fairly well both the ionic and structural relaxation processes in these materials. Moreover, the oligomers with chains comprising ten segments only exhibit both structural and dynamical fingerprints of a genuine polymer. A comparison of conductivity levels estimated using the self-diffusion coefficients probed via NMR and those probed directly with dielectric spectroscopy reflects the emerging of ion correlations which are affecting the macroscopic charge transport in these materials in a chain-length dependent manner.
The structure and dynamics of confined suspensions of particles of arbitrary shape are of interest in multiple disciplines from biology to engineering. Theoretical studies are often limited by the complexity of long-range particle-particle and particle-wall forces, including many-body fluctuating hydrodynamic interactions. Here, we report a computational study on the diffusion of spherical and cylindrical particles confined in a spherical cavity. We rely on an immersed-boundary general geometry Ewald-like method to capture lubrication and long-range hydrodynamics and include appropriate non-slip conditions at the confining walls. A Chebyshev polynomial approximation is used to satisfy the fluctuation-dissipation theorem for the Brownian suspension. We explore how lubrication, long-range hydrodynamics, particle volume fraction, and shape affect the equilibrium structure and the diffusion of the particles. It is found that once the particle volume fraction is greater than 10%, the particles start to form layered aggregates that greatly influence particle dynamics. Hydrodynamic interactions strongly influence the particle diffusion by inducing spatially dependent short-time diffusion coefficients, stronger wall effects on the particle diffusion toward the walls, and a sub-diffusive regime-caused by crowding-in the long-time particle mobility. The level of asymmetry of the cylindrical particles considered here is enough to induce an orientational order in the layered structure, decreasing the diffusion rate and facilitating a transition to the crowded mobility regime at low particle concentrations. Our results offer fundamental insights into the diffusion and distribution of globular and fibrillar proteins inside cells.
The membrane is one of the key structural materials of biology at the cellular level. Composed predominantly of a bilayer of lipids with embedded and bound proteins, it defines the boundaries of the cell and many organelles essential to life and therefore is involved in almost all biological processes. Membrane-specific interactions, such as drug binding to a membrane receptor or the interactions of an antimicrobial compound with the lipid matrix of a pathogen membrane, are of interest across the scientific disciplines. Herein we present a review, aimed at nonexperts, of the major neutron scattering techniques used in membrane studies: small-angle neutron scattering, neutron membrane diffraction, neutron reflectometry, quasielastic neutron scattering, and neutron spin echo. Neutron scattering techniques are well suited to studying biological membranes. The nondestructive nature of cold neutrons means that samples can be measured for long periods without fear of beam damage from ultraviolet, electron, or X-ray radiation, and neutron beams are highly penetrating, thus offering flexibility in samples and sample environments. Most important is the strong difference in neutron scattering lengths between the two most abundant forms of hydrogen, protium and deuterium. Changing the relative amounts of protium/deuterium in a sample allows the production of a series of neutron scattering data sets, enabling the observation of differing components within complex membrane architectures. This approach can be as simple as using the naturally occurring neutron contrast between different biomolecules to study components in a complex by changing the solution H 2 O/D 2 O ratio or as complex as selectively labeling individual components with hydrogen isotopes. This review presents an overview of each experimental technique with the neutron instrument configuration, related sample preparation and sample environment, and data analysis, highlighted by a special emphasis on using prominent neutron contrast to understand structure and dynamics. This review gives researchers a practical introduction to the often enigmatic suite of neutron beamlines, thereby lowering the barrier to taking advantage of these large-facility techniques to achieve new understandings of membranes and their interactions with other molecules.
Pulsed electron-electron double resonance (PELDOR) spectroscopy, X-ray scattering interferometry (XSI), and single-molecule Forster resonance energy transfer (smFRET) are molecular rulers that provide inter- or intramolecular pair-wise distance distributions in the nanometer range, thus being ideally suitable for structural and dynamic studies of biomolecules including RNAs. The prerequisite for such applications requires site-specific labeling of biomolecules with spin labels, gold nanoparticles, and fluorescent tags, respectively. Recently, site-specific labeling of large RNAs has been achieved by a combination of transcription of an expanded genetic alphabet containing A-T/G-C base pairs and NaM-TPT3 unnatural base pair (UBP) with posttranscriptional modifications at UBP bases by click chemistry or amine-NHS ester reactions. However, due to the bulky sizes of functional groups or labeling probes used, such strategies might cause structural perturbation and decrease the accuracy of distance measurements. Here, we synthesize an a-thiophosphorylated variant of rTPT3TP (rTPT3aS), which allows for post-transcriptional site-specific labeling of large RNAs at the internal a-phosphate backbone via maleimide-modified probes. Subsequent PELDOR, XSI, and smFRET measurements result in narrower distance distributions than labeling at the TPT3 base. The presented strategy provides a new route to empower the molecular rulers for structural and dynamic studies of large RNA and its complex.
Structural simplification and efficient hydraulic performance are key to effectively utilizing ultra-low head water power resources and reducing hydroelectric unit costs. In this study, a computational fluid dynamics (CFD) method was used to predict hydraulic performance of an axial turbine at the Gaoliangjian power station. CFD results agreed well with field test data. Using the same numerical method, a new siphon turbine was then designed based on the original distributor and turbine runner equipment. This study investigated the effect of different siphon outlet passage geometry parameters, runner blade shapes, and distributors on the hydraulic performance of the siphon turbine. The maximum hydraulic efficiency increased to 87.9% under a head of 2.87 m. Finally, the hydraulic performance of the turbine was compared for four different distributor designs after adding an intake sump at the turbine entrance. The bell-shaped distributor with four guide vanes resulted in the highest power output at the lowest head. Therefore, the siphon turbine is a good option for energy conversion in ultra-low water head settings.
With the rise of interest in thermal neutron scattering data for advanced reactor, criticality safety, and shielding applications, new experimental data are required for evaluation of new materials or for re-evaluation (or validations) of previously evaluated materials. New experimental data are evaluated in a three-step process: (1) computing the phonon characteristics, (2) computing the dynamic structure factor (DSF) from the data, and (3) using the experimental setup to simulate the experimental data. All three steps have challenges, ranging from the need for a sufficiently general material simulation code—a processing code that can compute the corresponding DSF—to having a detailed layout of the instrument/beamline/facility where the data were measured. Whereas phonon characteristics of materials can be computed using various methods (molecular dynamics, density functional theory, etc.), a high-fidelity computation of the DSF and the simulation of the experiment based on the DSF is vital to the accuracy of the evaluation. The latter two steps can be achieved by using the two corresponding code systems developed by instrument scientists at the Spallation Neutron Source (SNS) at Oak Ridge National Laboratory: (1) OCLIMAX, a program that calculates the dynamic structure factor from DFT and MD simulation results, and (2) MCViNE, a Monte Carlo neutron ray-tracing program designed to simulate neutron scattering experiments. Recently, polyethylene and yttrium hydride were measured at the Wide Angular-Range Chopper (ARCS) and SEQUOIA instrument stations of the SNS. These experiments are simulated using the density functional theory code, the Cambridge Serial Total Energy Package (CASTEP), to compute its phonon characteristics (eigenvalues/vectors and PDOS), which is then processed using OCLIMAX to yield the DSF, and finally the data at each instrument station are simulated by the MCViNE for comparison to the measured data for evaluation. For comparison to conventional evaluation methods, the scattering data processed from OCLIMAX are compared against those processed from the LEAPR module of NJOY, and the results from MCViNE simulations are compared against previously used simplified beamline models implemented in the Monte Carlo N-Particle (MCNP) code.