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NASA NTRS1992

Structural mechanics simulations

Sandia National Laboratory has a very broad structural capability. Work has been performed in support of reentry vehicles, nuclear reactor safety, weapons systems and components, nuclear waste transport, strategic petroleum reserve, nuclear waste storage, wind and solar energy, drilling technology, and submarine programs. The analysis environment contains both commercial and internally developed software. Included are mesh generation capabilities, structural simulation codes, and visual codes for examining simulation results. To effectively simulate a wide variety of physical phenomena, a large number of constitutive models have been developed.

Biffle, Johnny H.↗

NASA NTRS2009

Testing of NASA LaRC Materials under MISSE 6 and MISSE 7 Missions

The objective of the Materials International Space Station Experiment (MISSE) is to study the performance of novel materials when subjected to the synergistic effects of the harsh space environment for several months. MISSE missions provide an opportunity for developing space qualifiable materials. Two lasers and a few optical components from NASA Langley Research Center (LaRC) were included in the MISSE 6 mission for long term exposure. MISSE 6 items were characterized and packed inside a ruggedized Passive Experiment Container (PEC) that resembles a suitcase. The PEC was tested for survivability due to launch conditions. MISSE 6 was transported to the international Space Station (ISS) via STS 123 on March 11. 2008. The astronauts successfully attached the PEC to external handrails of the ISS and opened the PEC for long term exposure to the space environment. The current plan is to bring the MISSE 6 PEC back to the Earth via STS 128 mission scheduled for launch in August 2009. Currently, preparations for launching the MISSE 7 mission are progressing. Laser and lidar components assembled on a flight-worthy platform are included from NASA LaRC. MISSE 7 launch is scheduled to be launched on STS 129 mission. This paper will briefly review recent efforts on MISSE 6 and MISSE 7 missions at NASA Langley Research Center (LaRC).

Prasad, Narasimha S.↗

NASA NTRS2012

Thermal Reactions of H2O2 on Icy Satellites and Small Bodies: Descent with Modification?

Magnetospheric radiation drives surface and near-surface chemistry on Europa, but below a few meters Europa's chemistry is hidden from direct observation . As an example, surface radiation chemistry converts H2O and SO2 into H2O2 and (SO4)(sup 2-), respectively, and these species will be transported downward for possible thermally-driven reactions. However, while the infrared spectra and radiation chemistry of H2O2-containing ices are well documented, this molecule's thermally-induced solid-phase chemistry has seldom been studied. Here we report new results on thermal reactions in H2O + H2O2 + SO2 ices at 50 - 130 K. As an example of our results, we find that warming H2O + H2O2 + SO2 ices promotes SO2 oxidation to (SO4)(sup 2-). These results have implications for the survival of H2O2 as it descends, with modification, towards a subsurface ocean on Europa. We suspect that such redox chemistry may explain some of the observations related to the presence and distribution of H2O2 across Europa's surface as well as the lack of H2O2 on Ganymede and Callisto.

Hudson, Reggie L.↗

NASA NTRS2020

Ion Channels – From Structure to Electrophysiology and Back

A reliable way to establish whether our understanding of a channel is satisfactory is to reproduce its measured ionic conductance over a broad range of applied voltages in computer simulations. In molecular dynamics (MD), this can be done by way of applying an external electric field to the system and counting the number of ions that traverse the channel per unit time. Since this approach is computationally very expensive, we have developed a markedly more efficient alternative in which MD is combined with the electrodiffusion (ED) equation. In this approach, the assumptions of the ED equation can be rigorously tested, and the precision and consistency of the calculated conductance can be determined. We have demonstrated that the full current/voltage dependence and the underlying free energy profile for a simple channel can be reliably calculated from equilibrium or non-equilibrium MD simulations at a single voltage. Free energy profiles can be obtained from non-equilibrium simulations without a loss of accuracy even without the knowledge of diffusion coefficient. To carry out MD simulations, a structural model of a channel has to be assumed, which is an important constraint, considering that high-resolution structures are available for only very few simple channels. If the comparison of calculated ionic conductance with electrophysiological data is satisfactory, it greatly increases our confidence that the structure and the function are described sufficiently accurately. We examined the validity of the ED for several channels embedded in phospholipid membranes - four naturally occurring channels: trichotoxin, alamethicin, p7 from hepatitis C virus (HCV) and Vpu from the HIV-1 virus, a synthetic, hexameric channel, formed by a 21-residue peptide that contains only leucine and serine and a bacterial pentameric ligand-gated ion channel, GLIC. All these channels mediate transport of potassium and chloride ions. It was found that the ED equation is satisfactory for these systems. In some of them, experimental and calculated electrophysiological properties are in good agreement, whereas in others there are strong indications that the structural models are incorrect.

Pohorille, Andrew↗

NASA NTRSDate not supplied

Numerical Behaviour of a Smooth Local Correlation-based Transition Model in a Newton-Krylov Flow Solver

The numerical behaviour of transport-equation-based transition models, including both iterative and grid convergence, is influenced by the source terms. Transition models contain source terms that are large and highly nonlinear, and can be destabilizing in a strong implicit solver. Linearization strategies with varying levels of coupling are evaluated in conjunction with a source-term time step restriction to determine best-practices for solving the SA-sLM2015smooth local correlation-based transition model in an implicit Newton-Krylov flow solver. Achieving deep iterative convergence facilitates a detailed investigation of the grid convergence of these free-transition simulations, which are evaluated relative to fully-turbulent simulations performed using the Spalart-Allmaras turbulence model. Simulations of the NLF0416 general aviation airfoil, VA-2 supercritical airfoil, and NASA CRM-NLF wing-body geometry are performed over a range of grid levels. The results demonstrate that both a fully-coupled linearization strategy and a source-term time step restriction improve nonlinear convergence as the complexity of the free-transition simulations increases. In general, additional grid resolution is required for free-transition simulations relative to fully-turbulent simulations in order to achieve a similar level of accuracy, with the grid convergence of free-transition simulations sensitive to the streamwise grid spacings in the transition regions.

AATT↗

NASA NTRS2021

Geological Factors Impacted Cadmium Availability and use as an Alternative Cofactor for Zinc in the Carbon Fixation Pathways of Marine Diatoms

Transition metal cofactors are crucial for many biological processes. Despite being primarily considered to be toxic, the transition metal cadmium (Cd) was discovered to be a substitute cofactor for zinc (Zn) in photosynthetic carbon fixation pathways of marine diatoms. However, it is not known how conditions in the geosphere impacted Cd availability and its incorporation as an alternative metal cofactor for phytoplankton. We employed mineral chemistry network analysis to investigate which geochemical factors may have influenced the availability of Cd and Zn during the putative time period that the alternative Cd-based pathway evolved. Our results show that Zn minerals are more chemically diverse than are Cd minerals, but Zn- and Cd-containing minerals have similar network centrality values when specifically considering sulfur (S)-containing species. Cadmium and Zn sulfides are the most common Cd- and Zn-containing mineral species over the past 500 million years. In particular, the Cd and Zn sulfides, respectively greenockite and sphalerite, were highly abundant during this time period. Furthermore, S-containing Cd and Zn minerals are commonly co-located in geologic time, allowing them to be weathered and transported to the ocean in tandem, rather than from separate sources. We suggest that the simultaneous weathering of Cd and Zn sulfides allowed for Cd to be a bioavailable direct substitute for Zn in protein complexes during periods of Zn depletion. The biogeochemical cycles of Zn and Cd exemplify the importance of the coevolution of the geosphere and biosphere in shaping primary production in the modern ocean.

Naman Srivastava↗

NASA NTRSDate not supplied

Design and Comparison of Lunar Sample Return Options

Returning lunar samples to earth is a high priority for NASA in order to better understand Lunar Geology, Lunar formation, and potential resource utilization. Core samples of frozen volatiles from permanently shadowed regions are sought after, but require intensive cryogenic cooling to preserve. Returning samples to Earth using the Orion capsule is restrictive for moderate amounts of mass/volume and thus alternate means of transport are investigated in this paper. The trade-space of potential options includes varying: sample mass amount, sample containment conditions, transfer path from Lunar surface to Earth surface, and various vehicle system trades. An integrated solver is applied with parametric estimators and known system heuristics to effectively estimate size, mass, and power of various subsystems. Modeled subsystems include sample containment, EDL technologies(heat shield, parachute, recovery), power, thermal, avionics, structures, and propulsive systems. Transfer path options include various trajectory options, transfer methods, staging points, and vehicle staging options. A Design of Experiments was conducted to explore the tradespace, to identify sensitivities, and to identify promising designs. Results are detailed for various stakeholder objectives including total mass, sample mass, science return, architecture impacts, and operational flexibility.

Lunar outpost↗

DOE OSTI2022

Tracer Gas Model Development and Verification in PFLOTRAN

Tracer gases, whether they are chemical or isotopic in nature, are useful tools in examining the flow and transport of gaseous or volatile species in the underground. One application is using detection of short-lived argon and xenon radionuclides to monitor for underground nuclear explosions. However, even chemically inert species, such as the noble gases, have bene observed to exhibit non-conservative behavior when flowing through porous media containing certain materials, such as zeolites, due to gas adsorption processes. This report details the model developed, implemented, and tested in the open source and massively parallel subsurface flow and transport simulator PFLOTRAN for future use in modeling the transport of adsorbing tracer gases.

07 ISOTOPE AND RADIATION SOURCES↗

DOE OSTI2024

Distinct universality classes of diffusive transport from full counting statistics

The hydrodynamic transport of local conserved densities furnishes an effective coarse-grained description of the dynamics of a many-body quantum system. However, the full quantum dynamics contains much more structure beyond the simplified hydrodynamic description. Here we show that systems with the same hydrodynamics can nevertheless belong to distinct dynamical universality classes, as revealed by new classes of experimental observables accessible in synthetic quantum systems, which can, for instance, measure simultaneous site-resolved snapshots of all of the particles in a system. Specifically, we study the full counting statistics of spin transport, whose first moment is related to linear-response transport, but the higher moments go beyond. We present an analytic theory of the full counting statistics of spin transport in various integrable and nonintegrable anisotropic one-dimensional spin models, including the XXZ spin chain. We find that spin transport, while diffusive on average, is governed by a distinct non-Gaussian dynamical universality class in the models considered. We consider a setup in which the left and right half of the chain are initially created at different magnetization densities, and consider the probability distribution of the magnetization transferred between the two half-chains. We derive a closed-form expression for the probability distribution of the magnetization transfer, in terms of random walks on the half-line. We show that this distribution strongly violates the large-deviation form expected for diffusive chaotic systems, and explain the physical origin of this violation. Here, we discuss the crossovers that occur as the initial state is brought closer to global equilibrium. Our predictions can directly be tested in experiments using quantum gas microscopes or superconducting qubit arrays.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2025

Ion Transport in Concentrated Crosslinked Solid Polymer Electrolytes

Crosslinking polymers is a common approach to create mechanically stable solid materials such as polymer electrolytes for lithium batteries. In conventional liquid electrolytes, the solvent molecules move freely to accommodate the field-induced motion of ions. However, in crosslinked polymer electrolytes, the rearrangement of polymer segments is constrained by the deformation limits of the network. Herein, we develop a new transport model that accounts for both the formation of concentration gradients and the elasticity of the electrolyte. The elasticity is incorporated by adding an additional term related to the entropy of crosslinked strands to the electrochemical potential of the salt. The resulting Crosslink Model contains two adjustable parameters: $\mathcal{N}$, the average number of monomers in a strand, and λ crit , the maximum strain the network can sustain. These solid-like constraints produce singularities in the governing transport equations, fundamentally altering the concentration profiles. Plateaus in salt concentrations emerge near the electrodes, and network elasticity introduces a strain overpotential. When compared to a Baseline Model ($\mathcal{N}$ → ∞, equivalent to concentrated solution theory), which predicts steepest gradients near the electrodes, both models yield similar current–voltage relationships. Model predictions are compared to electrochemical data for a poly(ethylene oxide)-based crosslinked polymer electrolyte.

Patel, Vivaan [University of California, Berkeley,↗

DOE OSTI2021

Two-Dimensional Copper Iodide-Based Inorganic–Organic Hybrid Semiconductors: Synthesis, Structures, and Optical and Transport Properties

A group of copper iodide-based hybrid semiconductors with the general formula of 2D-CuI(L) 0.5 (L = organic ligands) are synthesized and structurally characterized. All compounds are two-dimensional (2D) networks made of one-dimensional (1D) copper iodide staircase chains that are interconnected by bidentate nitrogen-containing ligands. Results from optical absorption and emission experiments and density functional theory (DFT) calculations reveal that their photoluminescence (PL) can be systematically tuned by adjusting the lowest unoccupied molecular orbital (LUMO) energies of the organic ligands. Charge carrier transport measurements were carried out for the first time on single crystals of selected 2D-CuI(L) 0.5 structures, and the results show that they possess p-type conductivity with a Hall mobility of ~1 cm 2 V -1 s -1 for 2D-CuI(pm) 0.5 and 0.13 cm 2 V -1 s -1 for 2D-CuI(pz) 0.5 , respectively. These values are comparable to or higher than the mobilities of typical highly luminescent organic semiconductors. Finally, this work suggests that robust, high-dimensional copper iodide hybrid semiconductors are promising candidates to be considered as a new type of emissive layer for light-emitting diode (LED) devices.

36 MATERIALS SCIENCE↗

NASA NTRS1996

Parallelization and Visual Analysis of Multidimensional Fields: Application to Ozone Production, Destruction, and Transport in Three Dimensions

The three-dimensional, spectral transport model used in the current project was first successfully integrated over climatological time scales by Dr. Guang Ping Lou for the simulation of atmospheric N2O using the United Kingdom Meteorological Office (UKMO) 4-dimensional, assimilated wind and temperature data set. A non-parallel, FORTRAN version of this integration using a fairly simple N2O chemistry package containing only photo-chemical reactions was used to verify our initial parallel model results. The integrations reproduced the gross features of the observed stratospheric climatological N2O distributions but also simulated the structure of the stratospheric Antarctic vortex and its evolution. Subsequently, Dr. Thomas Kindler, who produced much of the parallel version of our model, enlarged the N2O model chemistry package to include N2O reactions involving O(D-1) and also introduced assimilated wind data from NASA as well as UKMO. Initially, transport calculations without chemistry were run using Carbon-14 as a non-reactive tracer gas with the result that large differences in the transport properties of the two assimilated wind data sets were apparent from the resultant Carbon-14 distributions. Subsequent calculations for N2O, including its chemistry, with the two input winds data sets with verification from UARS satellite observations have refined the transport differences between the two such that the model's steering capabilities could be used to infer the correct climatological vertical velocity fields required to support the N2O observations. During this process, it was also discovered that both the NASA and the UKMO data contained spurious values in some of the higher frequency wave components, leading to incorrect local transport calculations and ultimately affecting the large scale properties of the model's N2O distributions, particularly at tropical latitudes. Subsequent model runs with wind data that had been filtered to remove some of the high frequency components produced much more realistic N2O distributions. During the past few months, the UKMO wind data base for a complete two-year period was processed into spectral form for model use. This new version of the input transport data base now includes complete temperature fields as well as the necessary wind data. This was done to facilitate advanced chemical calculations in the parallel model which often depend upon temperature. Additional UKMO data is being added as it becomes available.

Schwan, Karsten↗

NASA NTRS1993

Comparison of generalized transport and Monte-Carlo models of the escape of a minor species

The steady-state diffusion of a minor species through a static background species is studied using a Monte Carlo model and a generalized 16-moment transport model. The two models are in excellent agreement in the collision-dominated region and in the 'transition region'. In the 'collisionless' region the 16-moment solution contains two singularities, and physical meaning cannot be assigned to the solution in their vicinity. In all regions, agreement between the models is best for the distribution function and for the lower-order moments and is less good for higher-order moments. Moments of order higher than the heat flow and hence beyond the level of description provided by the transport model have a noticeable effect on the shape of distribution functions in the collisionless region.

Demars, H. G.↗

NASA NTRS2007

Complex Type-II Interband Cascade MQW Photodetectors

Multiple-quantum-well (MQW) photodetectors of a proposed type would contain active regions comprising multiple superlattice subregions. These devices would have complex structures: The superlattice of each subregion would be designed for enhanced absorption of photons in a desired wavelength band (typically in the infrared) and multiple subregions of different design would be cascaded for multicolor operation. The designs of these photodetectors would take advantage of the characteristic alignment of the edges of the electron-energy bands in type-II quantum-well structures: Within each finite superlattice, interband transitions would be used for detecting photons, and between finite superlattices, intraband relaxation and interband tunneling would be used for transport of charge carriers, all such as to enable detection of normally incident photons. Absorption of photons in the active region of a photodetector according to the proposal could be significantly enhanced by designing the superlattice/MQW structures to contain closely spaced energy states. The photodetector could be operated with a small bias to facilitate transport of charge carriers. The superlattices could be somewhat chirped, with a preferred transport direction.

Yang, Rui↗

DOE OSTI2021

Enhancing the Solubility of Semiconducting Polymers in Eco-Friendly Solvents with Carbohydrate-Containing Side Chains

Semiconducting polymers are at the forefront of next-generation organic electronics due to their robust mechanical and optoelectronic properties. However, their extended π-conjugation often leads to materials with low solubilities in common organic solvents, thus requiring processing in high-boiling-point and toxic halogenated solvents to generate thin-film devices. To address this environmental concern, a natural product-inspired side-chain engineering approach was used to incorporate galactose-containing moieties into semiconducting polymers toward improved processability in greener solvents. Novel isoindigo-based polymers with different ratios of galactose-containing side chains were synthesized to improve the solubilities of the organic semiconductors in alcohol-based solvents. The addition of carbohydrate-containing side chains to π-conjugated polymers was found to considerably impact the intermolecular aggregation of the materials and their microstructures in the solid state as confirmed by atomic force microscopy and grazing-incidence wide-angle X-ray scattering. The charge transport characteristics of the new semiconductors were evaluated by the fabrication of organic field-effect transistors prepared from both toxic halogenated and greener alcohol-based solvents. Importantly, the incorporation of carbohydrate-containing side chains was shown to have very little detrimental impact on the electronic properties of the polymer when processed from green solvents.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Hygro-thermo-mechanical modeling of partially saturated air-entrained concrete containing dissolved salt and exposed to freeze-thaw cycles

Highlights: • A model for cyclic freezing of air-entrained concrete containing salt is proposed. • The freeze-thaw hysteresis, also including the effect of dissolved salt, is modeled. • The diffusive and convective flux of salt is coupled to the freeze-thaw processes. • The freeze-thaw response of air-entrained concrete containing salt is reproduced. • Liquid absorption from reservoirs increases with an increased concentration of salt. In cold regions, understanding the freeze-thaw behavior of air-entrained concrete is important for designing durable structures and assessing the remaining service life of existing structures. This study presents a hygro-thermo-mechanical multiphase model that describes the cyclic freeze-thaw behavior of partially saturated air-entrained concrete containing dissolved salt. An equilibrium and a non-equilibrium approach are adopted to model the ice formation, including the freeze-thaw hysteresis, inside the porous network. The model also considers the diffusive and convective transport of the dissolved salt coupled to the freeze-thaw processes. Two examples are presented to verify and highlight the capabilities of the model. The first example shows that the model is capable of reproducing the experimentally observed mechanical response of specimens containing NaC1-solutions of different concentrations. In the second example, a larger absorption of liquid from an external reservoir is obtained with an increasing salt concentration in the reservoir, which is consistent with experimental observations.

36 MATERIALS SCIENCE↗

NASA NTRS1988

Test results for composite specimens and elements containing joints and cutouts

A program was conducted to develop the technology for joints and cutouts in a composite fuselage that meets all design requirements of a large transport aircraft for the 1990s. An advanced trijet derivative of the DC-10 was selected as the baseline aircraft. Design and analysis of a 30-foot-long composite fuselage barrel provided a realistic basis for the test effort. The primary composite material was Hexcel F584 resin on 12 K IM6 fiber, in tape and broadgoods form. Fiberglass broadgoods were used in E-glass and S-glass fiber form in the cutout region of some panels. Additionally, injection-molded chopped graphite fiber/PEEK was used for longeron-to-frame shear clips. The test effort included four groups of test specimens, beginning with coupon specimens of mono-layer and cross-piled laminates, progressing through increasingly larger and more complex specimens, and ending with two 4- by 5-foot curved fuselage side panels. One of the side panels incorporated a transverse skin splice, while the second included two cabin window cutouts.

Sumida, P. T.↗

NASA NTRS1984

Relict and other anomalous grains in chondrules - Implications for chondrule formation

Relict olivine and pyroxene grains have been identified in chondrules from ordinary and carbonaceous chondrites that probably did not crystallize in situ. Some of these olivines are clear, but others contain fine-grained Fe, Ni ('dusty olivines') and resemble previously described occurrences in ordinary chondrites. There are also chondrules in which all olivine is dusty. It is concluded that: (1) not all relict olivines are dusty, (2) not all dusty olivines crystallized outside the chondrule in which they occur, and (3) some dusty olivines were produced during chondrule formation by a reduction process that affected the whole chondrule. The occurrence of dusty olivines and relict pyroxenes and olivines in chondrules from carbonaceous as well as ordinary chondrites supports the argument that chondrules from all chondrites had similar origins and histories. It is proposed that chondrules and mineral fragments were transported across f(O2) gradients in the solar nebula while they were hot, or were reheated in an environment different from the one in which they formed. Partially molten chondrules sometimes incorporated mineral grains or chondrules with different redox states, producing compound chondrules and chondrules containing anomalous grains. Dusty olivines may also have formed when hot chondrules were transported to regions of lower oxygen fugacity.

Kracher, A.↗