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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 685 records · Page 38
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Crossover from Rouse to Reptation Dynamics in Salt-Free Polyelectrolyte Complex Coacervates

Considerable interest in the dynamics and rheology of polyelectrolyte complex coacervates has been motivated by their industrial application as viscosity modifiers. A central question is the extent to which classical Rouse and reptation models can be applied to systems where electrostatic interactions play a critical role on the thermodynamics. By relying on molecular simulations, we present a direct analysis of the crossover from Rouse to reptation dynamics in salt-free complex coacervates as a function of chain length. This crossover shifts to shorter chain lengths as electrostatic interactions become stronger, which corresponds to the formation of denser coacervates. To distinguish the roles of Coulomb interactions and density, here we compare the dynamics of coacervates to those of neutral, semidilute solutions at the same density. Both systems exhibit a universal dynamical behavior in the connectivity-dominated (subdiffusion and normal diffusion) regimes, but the monomer relaxation time in coacervates is much longer and increases with increasing Bjerrum length. This is similar to the cage effect observed in glass-forming polymers, but the local dynamical slowdown is caused here by strong Coulomb attractions (ion pairing) between oppositely charged monomers. Our findings provide a microscopic framework for the quantitative understanding of coacervate dynamics and rheology.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Leakless end-to-end transport of small molecules through micron-length DNA nanochannels

Designed and engineered protein and DNA nanopores can be used to sense and characterize single molecules and control transmembrane transport of molecular species. However, designed biomolecular pores are less than 100 nm in length and are used primarily for transport across lipid membranes. Nanochannels that span longer distances could be used as conduits for molecules between nonadjacent compartments or cells. We design micrometer-long, 7-nm-diameter DNA nanochannels that small molecules can traverse according to the laws of continuum diffusion. Binding DNA origami caps to channel ends eliminates transport and demonstrates that molecules diffuse from one channel end to the other rather than permeating through channel walls. These micrometer-length nanochannels can also grow, form interconnects, and interface with living cells. This work thus shows how to construct multifunctional, dynamic agents that control molecular transport, opening ways of studying intercellular signaling and modulating molecular transport between synthetic and living cells.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Microsized Pore Structure Determination in EPDM Rubbers Using High-Pressure 129 Xe NMR Techniques

Microsized pore parameters, such as pore size and distance between pores in a series of model EPDM rubbers, were determined in situ under the pressure of 500 psi using 129 Xe nuclear magnetic resonance (NMR) techniques: spin–lattice (T 1 ) and spin–spin (T 2 ) relaxation measurements, pulsed-field gradient (PFG) NMR, and two-dimensional exchange spectroscopy (2D EXSY). The T 1 /T 2 (>>1) ratio for the xenon confined in the pores is larger than that for nonconfined free xenon. This suggests that almost the entire pore surface interacts with xenon atoms like a closed pore. While these pores still connect each other through very narrow diffusion/exchange channels, it is possible to observe the echo decay in PFG-NMR and cross-peaks in 2D EXSY. The results show that both diffusion (D pore ≈ 2.1 × 10 –10 m 2 /s) and exchange (exchange rate, τ exch = a few tens of milliseconds) of xenon between a pore within the material and outer surface are prolonged. The exchange distances (l), which correspond to the xenon gas penetration depth, were estimated to be 70–100 μm based on the measured diffusion coefficients and exchange rate (1/τ exch ). NMR diffraction analysis reveals that pore size (a) and pore distance (b) are on the order of magnitude of micrometers and tens of micrometers, while the diffusion coefficients of xenon gas in the diffusion channels (D eff ) are about 10 –8 m 2 /s. Overall, this study suggests that the pores with a few micrometers connected through very narrow flowing channels with the length of several tens of micrometers are developed 70 to 100 μm below the rubber surface. Furthermore, the overall steady-state diffusion of xenon is slower, approximately 2 orders of magnitudes, than the diffusion in the channel between the pores. Finally, the pore and exchange distances correlated with the composition of rubbers showed that the properties of EPDM rubber as a high-pressure gas barrier could be improved by reducing the size of cracks and the depth of gas penetration by the addition of both carbon black and silica fillers.

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

Microstructural characterization of dendritic evolution using two-point statistics

Characterizing large four-dimensional materials datasets is difficult due to the presence of complex mi- crostructures and time-varying length scales. We showcase the use of two-point statistics as an efficient and un-biased way of extracting materials parameters from an Al-Cu alloy during solidification. The evo- lution of dendrite primary arm thickness, average secondary arm spacing, and average tip-to-tip spacing were tracked using two-point Pearson auto-correlations of scaled mean curvatures. Insights into compet- itive side-branching are also reported. We show both visually and quantitatively that most length scales change rapidly during early stages of dendritic growth, but slow as diffusion fields of dendrites overlap.

Aluminum alloys↗
DOE OSTI2025

Mechanistic Multiscale Uncertainty Propagation in Support of Accelerated Fuel Qualification

Taking a nuclear fuel concept through the research, development, and qualification stages has historically taken on the order of 20 to 25 years because of extensive irradiation tests required for a variety of conditions. The concept of accelerated fuel qualification (AFQ) has been proposed to increase the innovation pace for nuclear fuels. The goal of AFQ is not to replace the traditional qualification approach but rather to reduce the total number of experiments required to ensure approval from the regulatory authority. Of the many AFQ approaches being explored, advanced modeling—and, in particular, mechanistic modeling—is in a uniquely cross-cutting position to reduce the number of required integral tests through the inclusion of separate-effects testing, while helping to extrapolate reactor performance during rare events. We make the case that propagation of uncertainty through various computational length scales helps contextualize mechanistic modeling. We will utilize UO 2 fission gas diffusion predictions from the atomistically informed cluster dynamics code Centipede to inform fuel performance rodlet simulations using the BISON finite element code as the metric for showing how multiscale mechanistic uncertainty quantification can help reduce uncertainty in fuel performance. In conclusion, by quantifying uncertainty and its reduction through multiscale modeling, the qualification process may be accelerated through the reduction of costly irradiation experiments.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

Coarse-grained explicit-solvent molecular dynamics simulations of semidilute unentangled polyelectrolyte solutions

In this study, we present results from explicit-solvent coarse-grained molecular dynamics (MD) simulations of fully charged, salt-free, and unentangled polyelectrolytes in semidilute solutions. The inclusion of a polar solvent in the model allows for a more physical representation of these solutions at concentrations, where the assumptions of a continuum dielectric medium and screened hydrodynamics break down. The collective dynamic structure factor of polyelectrolytes, S(q, t), showed that at q > q*, where q* = 2π/ξ is the polyelectrolyte peak in the structure factor S(q) and ξ is the correlation length, the relaxation time obtained from fits to stretched exponential was $\tau$ KWW ~ q -3 , which describes unscreened Zimm-like dynamics. This is in contrast to implicit-solvent simulations using a Langevin thermostat where $\tau$ KWW ~ q -2 . At q < q*, a crossover region was observed that eventually transitions to another inflection point $\tau$ KWW ~ q -2 at length scales larger than ξ for both implicit- and explicit-solvent simulations. The simulation results were also compared to scaling predictions for correlation length, ξ ~ c$-½\atop{p}$, specific viscosity, η sp ~ c$½\atop{p}$, and diffusion coefficient, D ~ c$0\atop{p}$, where c p is the polyelectrolyte concentration. The scaling prediction for ξ holds; however, deviations from the predictions for η sp and D were observed for systems at higher c p , which are in qualitative agreements with recent experimental results. This study highlights the importance of explicit-solvent effects in molecular dynamics simulations, particularly in semidilute solutions, for a better understanding of polyelectrolyte solution behavior.

36 MATERIALS SCIENCE↗
NASA NTRS1983

A Study of Production of Miscibility Gap Alloys with Controlled Structures

Composite materials were directionally solidified using a new technique to align the constituents longitudinally along the length of the specimen. In some instances a tin coating was applied and diffused into the sample to form a high transition temperature superconducting phase. The superconducting properties were measured and compared with the properties obtained for powder composites and re-directionally solidified powder compacts. The samples which were compacted and redirectionally solidified showed the highest transition temperature and wildest transition range. This indicates that both steps, powder compaction and resolidification, determine the final superconducting properties of the material.

Parr, R. A.↗
NASA NTRS1986

Magnetic reversals of Jupiter and Saturn

The possibility that the gas-giant planets Jupiter and Saturn undergo solar-type magnetic reversals is examined using dynamo theory and radiotelescope data on decametriic emissions from Jupiter. Possible values are found for the effects of the fluctuating velocity field, the magnetic diffusivity, and change in the rotation rate of a dynamo over a characteristic length. The radio emissions from Jupiter decreased in intensity from 1961-72 and rose steadily to the end of 1978, which could have been caused by a change in the Jovian magnetic field. Since Jupiter may have a small rocky core embedded in metallic hydrogen which comprises 75 percent of the radius of the planet, the planetary magnetic field may extend into the cores of its satellites. The dynamo characteristics, like those of Saturn, would be chaotic, although quasi-periodic reversals could occur over intervals on the order of centuries instead of decades such as with the sun and much longer periods such as with the earth.

Hathaway, D. H.↗
NASA NTRS1991

Optical studies in the holographic ground station

The Holographic Group System (HGS) Facility in rooms 22 & 123, Building 4708 has been developed to provide for ground based research in determining pre-flight parameters and analyzing the results from space experiments. The University of Alabama, Huntsville (UAH) has researched the analysis aspects of the HGS and reports their findings here. Some of the results presented here also occur in the Facility Operating Procedure (FOP), which contains instructions for power up, operation, and powerdown of the Fluid Experiment System (FES) Holographic Ground System (HGS) Test Facility for the purpose of optically recording fluid and/or crystal behavior in a test article during ground based testing through the construction of holograms and recording of videotape. The alignment of the optical bench components, holographic reconstruction and and microscopy alignment sections were also included in the document for continuity even though they are not used until after optical recording of the test article) setup of support subsystems and the Automated Holography System (AHS) computer. The HGS provides optical recording and monitoring during GCEL runs or development testing of potential FES flight hardware or software. This recording/monitoring can be via 70mm holographic film, standard videotape, or digitized images on computer disk. All optical bench functions necessary to construct holograms will be under the control of the AHS personal computer (PC). These include type of exposure, time intervals between exposures, exposure length, film frame identification, film advancement, film platen evacuation and repressurization, light source diffuser introduction, and control of realtime video monitoring. The completed sequence of hologram types (single exposure, diffuse double exposure, etc.) and their time of occurrence can be displayed, printed, or stored on floppy disk posttest for the user.

Workman, Gary L.↗
NASA NTRS2003

Gibbs-Thomson Law for Singular Step Segments: Thermodynamics Versus Kinetics

Classical Burton-Cabrera-Frank theory presumes that thermal fluctuations are so fast that at any time density of kinks on a step is comparable with the reciprocal intermolecular distance, so that the step rate is about isotropic within the crystal plane. Such azimuthal isotropy is, however, often not the case: Kink density may be much lower. In particular, it was recently found on the (010) face of orthorhombic lysozyme that interkink distance may exceed 500-600 intermolecular distances. Under such conditions, Gibbs-Thomson law (GTL) may not be applicable: On a straight step segment between two corners, communication between the comers occurs exclusively by kink exchange. Annihilation between kinks of opposite sign generated at the comers results in the grain in step energy entering GTL. If the step segment length l much greater than D/v, where D and v are the kink diffusivity and propagation rate, respectively, the opposite kinks have practically no chance to annihilate and GTL is not applicable. The opposite condition of the GTL applicability, l much less than D/v, is equivalent to the requirement that relative supersaturation Delta(sub mu)/kT much less than alpha/l, where alpha is molecular size. Thus, GTL may be applied to a segment of 10(exp 3)alpha approx. 3 x 10(exp -5)cm approx 0.3 micron only if supersaturation is less than 0.1%, while practically used driving forces for crystallization are much larger. Relationships alternative to the GTL for different, but low, kink density have been discussed. They confirm experimental evidences that the Burton-Cabrera-Frank theory of spiral growth is growth rates twice as low as compared to the observed figures. Also, application of GTL results in unrealistic step energy while suggested kinetic law give reasonable figures.

Chernov, A. A.↗
NASA NTRS2015

Ultra-Flexible Thermal Bus for Use in the Astro-H Adiabatic Demagnetization Refrigerator

The adiabatic demagnetization refrigerator (ADR) developed for the Astro-H Soft-X-ray Spectrometer (SXS) is a multi-stage solid-state cooler. It is capable of holding the SXS detector array at 0.050 K for greater than 24 hours with a recycle time of less than one hour. This quick recycle time relies upon high-conductivity thermal straps to couple the individual stages to a pair of heat switches without imposing a lateral load on the paramagnetic salt pills. To accomplish this we construct thermal straps using a technique of diffusion bonding together the ends of high-purity copper straps leaving the length between as individual foils. A thermal bus created this way has a thermal conductivity comparable to a solid strap of the equivalent thickness but with much-increased flexibility. The technique for selecting the base material, machining, cleaning, forming into final shape, and finally bonding together individual foils will be discussed along with examples of complete straps in various geometries.

Thermal Conductivity↗
NASA NTRS1999

Computational and Experimental Study of Energetic Material in a Counterflow Microgravity Environment

Ground based (normal gravity) combustion studies can provide important information on the processes by which monopropellants and composite systems burn. The effects of gravitational forces, however, can often complicate the interpretation of the models and the implementation of experiments designed to help elucidate complex issues. We propose to utilize a combined computational/experimental approach in a microgravity environment to understand the interaction of oxidizer-binder diffusion flames in composite propellants. By operating under microgravity conditions we will be able to increase the length scales and suppress the gravitational forces on melting binders such that increased resolution of both major and minor species will be possible thus reducing the demands placed on both the computational and diagnostic tools. Results of a detailed transport/finite rate chemistry model will be compared with nonintrusive optical diagnostic measurements of the structure and extinction of diffusion flames in which oxidizers such as ammonium perchlorate (AP) and ammonium dinitramide (ADN) are counterflowed against realistic binders such as hydroxyl-terminated polybutadiene (HTPB) and 3,3-bis(azidomethyl)oxetane (BAMO). The work proposed herein represents a collaborative effort among the research groups at Yale University, Princeton University and the Combustion Diagnostics Laboratory at the Naval Air Warfare Center in China Lake, CA.

Smooke, Mitchell D.↗
DOE OSTI2020

Polymer Conformations and Diffusion Through a Monolayer of Confining Nanoparticles

We present coarse-grained molecular dynamics simulations to probe chain-scale polymer conformations and diffusion between confining nanoparticles (NPs). By constructing a monolayer of hexagonally-packed NPs in a polymer melt with athermal interactions, we observe the magnitude and length-scale over which homogeneously confining NPs impact the polymer behavior, which provides fundamental insights into more complex polymer nanocomposites. We show that polymer conformations are more perturbed under strong confinement (i.e. when the interparticle distance, ID, is less than twice the polymer radius of gyration, 2R g ) as compared to around an isolated NP, and the effect depends on the ratio of R NP /R g rather than either independently. In fact, these conformations can be quantitatively replicated by executing a simple random walk in a similarly confining environment. We also show that polymer diffusion is slowed by the presence of NPs and the slowing persists far beyond the length-scale over which polymer conformations are perturbed. Although the slowing is strongest ~R g from the NPs, the diffusion coefficient is slower even beyond ~5R g from the NPs. Furthermore, by analyzing the directional van Hove distributions, we show polymer diffusion away from the NP monolayer is bulk-like while diffusion through the monolayer is slower with increasing NP confinement. Furthermore, these molecular dynamics simulations provide fundamental insights into the temporal and spatial effect of confining, athermal NPs on chain-scale polymer conformations and diffusion.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Primary track recovery in high-definition gas time projection chambers

Abstract We develop and validate a new algorithm called primary track recovery () that effectively deconvolves known physics and detector effects from nuclear recoil tracks in gas time projection chambers (TPCs) with high-resolution readout. This gives access to the primary track charge, length, and vector direction (helping to resolve the “head-tail” ambiguity). Additionally, provides a measurement of the transverse and longitudinal diffusion widths, which can be used to determine the absolute position of tracks in the drift direction for detector fiducialization. Using simulated helium recoils in an atmospheric pressure TPC with a 70:30 mixture of $$\hbox {He:CO}_2$$ He:CO 2 we compare the performance of to traditional methods for all key track variables. We find that the algorithm reduces reconstruction errors, including those caused by charge integration, for tracks with mean length-to-width ratios 1.4 and above, corresponding to recoil energies of 20 keV and above in the studied TPCs. We show that improves on existing methods for head-tail disambiguation, particularly for highly inclined tracks, and improves the determination of the absolute position of recoils on the drift axis via transverse diffusion. We find that can partially recover charge structure integrated out by the detector in the z direction, but that its determination of energy and length have worse resolution compared to existing methods. We use experimental data to qualitatively verify these findings and discuss implications for future directional detectors at the low-energy frontier.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1987

Current-driven magnetohydrodynamic thermal instabilities in sheared fields

Approximate analytic solutions are sought for the dispersion relation for the MHD stability of magnetized medium in current-driven filamentation modes such as those observed in the solar atmosphere. The magnetic field is assumed to have a self-consistent sheared equilibrium structure. The analysis is carried out in the small wavenumber regime, where shear length is similar to the mode wavelength. Instability is found to depend on the ratio between the thermal and magnetic diffusivities, i.e., the Prandtl number, which identifies the unstable transverse wavenumbers. The instability conditions are expressed in an algebraic equation amenable to numerical solution. Results are provided from use of the model to determine the maximum growth rate and typical scale lengths of instabilities in a precoronal atmosphere and the lower transition region.

Bodo, G.↗
DOE OSTI2024

Thermal Shape Stability of fcc Metal Nanocrystals Synthesized with Faceted Nonequilibrium Shapes

Highly refined capabilities of the shape-controlled solution-phase synthesis of metal nanocrystals (NCs) allow the generation of NCs with faceted nonequilibrium shapes, which optimize properties for target applications such as catalysis and plasmonics. Often, for such applications and also for TEM analysis, the NCs are removed from the solution-phase environment. We explore the postsynthesis evolution of these metastable NCs in a high-vacuum TEM environment. Specifically, here we analyze their reshaping toward the equilibrium Wulff shapes mediated by surface diffusion, where such reshaping degrades the above-mentioned optimized properties. Typical sizes for these NCs range from 5 to 30 nm or 10 3 –10 6 atoms, and reshaping often occurs on the time scale of minutes for temperatures around, say, 400 °C. We discuss the development of predictive stochastic atomistic-level models for NC evolution with a realistic description of surface diffusion. These models, in contrast to Molecular Dynamics, can naturally address the relevant time and length scales for these systems. KMC simulation results for the stochastic models are described, focusing on the reshaping of slightly elongated nanorods and of mildly truncated octahedra and nanocubes. In addition, we review appropriate theoretical formulations for reshaping, which involves the nucleation and growth on 2D islands or layers on outer facets of the NC. We note the limitations of classical nucleation theory in some scenarios and demonstrate the successes of a more fundamental and general master equation-based analysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2013

Development And Testing Of The Inertial Electrostatic Confinement Diffusion Thruster

The Inertial Electrostatic Confinement (IEC) diffusion thruster is an experiment in active development that takes advantage of physical phenomenon that occurs during operation of an IEC device. The IEC device has been proposed as a fusion reactor design that relies on traditional electrostatic ion acceleration and is typically arranged in a spherical geometry. The design incorporates two radially-symmetric spherical electrodes. Often the inner electrode utilizes a grid of wire shaped in a sphere with a radius 15 to 50 percent of the radius of the outer electrode. The inner electrode traditionally has 90 percent or more transparency to allow particles (ions) to pass to the center of the spheres and collide/recombine in the dense plasma core at r=0. When operating the IEC, an unsteady plasma leak is typically observed passing out one of the gaps in the lattice grid of the inner electrode. The IED diffusion thruster is based upon the idea that this plasma leak can be used for propulsive purposes. The IEC diffusion thruster utilizes the radial symmetry found in the IEC device. A cylindrical configuration is employed here as it will produce a dense core of plasma the length of the cylindrical grid while promoting the plasma leak to exhaust through an electromagnetic nozzle at one end of the apparatus. A proof-of-concept IEC diffusion thruster is operational and under testing using argon as propellant (Figure 1).

Becnel, Mark D.↗
NASA NTRS2000

Fluid Physics and Macromolecular Crystal Growth in Microgravity

The first protein crystallization experiment in microgravity was launched in April, 1981 and used Germany's Technologische Experimente unter Schwerelosigkeit (TEXUS 3) sounding rocket. The protein P-galactosidase (molecular weight 465Kda) was chosen as the sample with a liquid-liquid diffusion growth method. A sliding device brought the protein, buffer and salt solution into contact when microgravity was reached. The sounding rocket gave six minutes of microgravity time with a cine camera and schlieren optics used to monitor the experiment, a single growth cell. In microgravity a strictly laminar diffusion process was observed in contrast to the turbulent convection seen on the ground. Several single crystals, approx 100micron in length, were formed in the flight which were of inferior but of comparable visual quality to those grown on the ground over several days. A second experiment using the same protocol but with solutions cooled to -8C (kept liquid with glycerol antifreeze) again showed laminar diffusion. The science of macromolecular structural crystallography involves crystallization of the macromolecule followed by use of the crystal for X-ray diffraction experiments to determine the three dimensional structure of the macromolecule. Neutron protein crystallography is employed for elucidation of H/D exchange and for improved definition of the bound solvent (D20). The structural information enables an understanding of how the molecule functions with important potential for rational drug design, improved efficiency of industrial enzymes and agricultural chemical development. The removal of turbulent convection and sedimentation in microgravity, and the assumption that higher quality crystals will be produced, has given rise to the growing number of crystallization experiments now flown. Many experiments can be flown in a small volume with simple, largely automated, equipment - an ideal combination for a microgravity experiment. The term "protein crystal growth" is often historically used to describe these microgravity experiments. This is somewhat inaccurate as the field involves the study of many varied biological molecules including viruses, proteins, DNA, RNA and complexes of those structures. For this reason we use the term macromolecular crystal growth. In this chapter we review a series of diagnostic microgravity crystal growth experiments carried out principally using the European Space Agency (ESA) Advanced Protein Crystallization Facility (APCF). We also review related research, both experimental and theoretical, on the aspects of microgravity fluid physics that affect microgravity protein crystal growth. Our experiments have revealed some surprises that were not initially expected. We discuss them here in the context of practical lessons learnt and how to maximize the limited microgravity opportunities available.

Helliwell, John R.↗