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At least 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
NASA NTRS1997

Computational Modeling in Structural Materials Processing

High temperature materials such as silicon carbide, a variety of nitrides, and ceramic matrix composites find use in aerospace, automotive, machine tool industries and in high speed civil transport applications. Chemical vapor deposition (CVD) is widely used in processing such structural materials. Variations of CVD include deposition on substrates, coating of fibers, inside cavities and on complex objects, and infiltration within preforms called chemical vapor infiltration (CVI). Our current knowledge of the process mechanisms, ability to optimize processes, and scale-up for large scale manufacturing is limited. In this regard, computational modeling of the processes is valuable since a validated model can be used as a design tool. The effort is similar to traditional chemically reacting flow modeling with emphasis on multicomponent diffusion, thermal diffusion, large sets of homogeneous reactions, and surface chemistry. In the case of CVI, models for pore infiltration are needed. In the present talk, examples of SiC nitride, and Boron deposition from the author's past work will be used to illustrate the utility of computational process modeling.

Meyyappan, Meyya↗
NASA NTRS2005

Numerical Modelling of the Deep Impact Mission Experiment

NASA s Deep Impact Mission (launched January 2005) will provide, for the first time ever, insights into the interior of a comet (Tempel 1) by shooting a approx.370 kg projectile onto the surface of a comets nucleus. Although it is usually assumed that comets consist of a very porous mixture of water ice and rock, little is known about the internal structure and in particular the constitutive material properties of a comet. It is therefore difficult to predict the dimensions of the excavated crater. Estimates of the crater size are based on laboratory experiments of impacts into various target compositions of different densities and porosities using appropriate scaling laws; they range between 10 s of meters up to ~250 m in diameter [1]. The size of the crater depends mainly on the physical process(es) that govern formation: Smaller sizes are expected if (1) strength, rather than gravity, limits crater growth; and, perhaps even more crucially, if (2) internal energy losses by pore-space collapse reduce the coupling efficiency (compaction craters). To investigate the effect of pore space collapse and strength of the target we conducted a suite of numerical experiments and implemented a novel approach for modeling porosity and the compaction of pores in hydrocode calculations.

Wuennemann, K.↗
NASA NTRS1985

Processing of laser formed SiC powder

Superior SiC characteristics can be achieved through the use of ideal constituent powders and careful post-synthesis processing steps. High purity SiC powders of approx. 1000 A uniform diameter, nonagglomerated and spherical were produced. This required major revision of the particle formation and growth model from one based on classical nucleation and growth to one based on collision and coalescence of Si particles followed by their carburization. Dispersions based on pure organic solvents as well as steric stabilization were investigated. Although stable dispersions were formed by both, subsequent part fabrication emphasized the pure solvents since fewer problems with drying and residuals of the high purity particles were anticipated. Test parts were made by the colloidal pressing technique; both liquid filtration and consolidation (rearrangement) stages were modeled. Green densities corresponding to a random close packed structure (approx. 63%) were achieved; this highly perfect structure has a high, uniform coordination number (greater than 11) approaching the quality of an ordered structure without introducing domain boundary effects. After drying, parts were densified at temperatures ranging from 1800 to 2100 C. Optimum densification temperatures will probably be in the 1900 to 2000 C range based on these preliminary results which showed that 2050 C samples had experienced substantial grain growth. Although overfired, the 2050 C samples exhibited excellent mechanical properties. Biaxial tensile strengths up to 714 MPa and Vickers hardness values of 2430 kg/sq mm 2 were both more typical of hot pressed than sintered SiC. Both result from the absence of large defects and the confinement of residual porosity (less than 2.5%) to small diameter, uniformly distributed pores.

Haggerty, J. S.↗
NASA NTRS2003

Structure, Function, Self-Assembly and Origin of Simple Membrane Proteins

Integral membrane proteins perform such essential cellular functions as transport of ions, nutrients and waste products across cell walls, transduction of environmental signals, regulation of cell fusion, recognition of other cells, energy capture and its conversion into high-energy compounds. In fact, 30-40% of genes in modem organisms codes for membrane proteins. Although contemporary membrane proteins or their functional assemblies can be quite complex, their transmembrane fragments are usually remarkably simple. The most common structural motif for these fragments is a bundle of alpha-helices, but occasionally it could be a beta-barrel. In a series of molecular dynamics computer simulations we investigated self-organizing properties of simple membrane proteins based on these structural motifs. Specifically, we studied folding and insertion into membranes of short, nonpolar or amphiphatic peptides. We also investigated glycophorin A, a peptide that forms sequence-specific dimers, and a transmembrane aggregate of four identical alpha-helices that forms an efficient and selective voltage-gated proton channel was investigated. Many peptides are attracted to water-membrane interfaces. Once at the interface, nonpolar peptides spontaneously fold to a-helices. Whenever the sequence permits, peptides that contain both polar and nonpolar amino also adopt helical structures, in which polar and nonpolar amino acid side chains are immersed in water and membrane, respectively. Specific identity of side chains is less important. Helical peptides at the interface could insert into the membrane and adopt a transmembrane conformation. However, insertion of a single helix is unfavorable because polar groups in the peptide become completely dehydrated upon insertion. The unfavorable free energy of insertion can be regained by spontaneous association of peptides in the membrane. The first step in this process is the formation of dimers, although the most common are aggregates of 4-7 helices. The helices could arrange themselves such that they formed pores capable of transporting ions and small molecules across membranes. Stability of transmembrane aggregates of simple proteins is often only marginal and, therefore, it can be regulated by environmental signals or small sequence modifications in the region of interhelical interactions. A key step in the earliest evolution of membrane proteins was the emergence of selectivity for specific substrates. Many channels could become selective if one or only a few properly chosen amino acids are properly placed along the channel, acting as filters or gates. This is a convenient evolutionary solution because it does not require imposing conditions on the whole sequence.

Pohorille, Andrew↗
NASA NTRS2006

Sorption Properties of Aerogel in Liquid Nitrogen

Aerogel products are now available as insulation materials of the future. The Cryogenics Test Laboratory at the NASA Kennedy Space Center is developing aerogel-based thermal insulation systems for space launch applications. Aerogel beads (Cabot Nanogel ) and aerogel blankets (Aspen Aerogels Spaceloft ) have outstanding ambient pressure thermal performance that makes them useful for applications where sealing is not possible. Aerogel beads are open-celled silicone dioxide and have tiny pores that run throughout the body of the bead. It has also recently been discovered that aerogel beads can be used as a filtering device for aqueous compounds at room temperature. With their hydrophobic covering, the beads absorb any non-polar substance and they can be chemically altered to absorb hot gases. The combination of the absorption and cryogenic insulating properties of aerogel beads have never been studied together. For future cryogenic insulation applications, it is crucial to know how the beads react while immersed in cryogenic liquids, most notably liquid nitrogen. Aerogel beads in loose-fill situation and aerogel blankets with composite fiber structure have been tested for absorption properties. Depending on the type of aerogel used and the preparation, preliminary results show the material can absorb up to seven times its own weight of liquid nitrogen, corresponding to a volumetric ratio of 0.70 (unit volume nitrogen per unit volume aerogel). These tests allow for an estimate on how much insulation is needed in certain situations. The theory behind the different processes of sorption is necessary for a better understanding of the preparation of the beads before they are used in an insulation system.

Johnson, Wesley L.↗
NASA NTRS2001

Ar Atmosphere: Implications for Structure and Composition of Mercury's Crust

We examine the possibilities of sustaining an argon atmosphere by diffusion from the upper 10 km of crust, and alternatively by effusion from a molten or previously molten area at great depth . Ar-40 in the atmospheres of the planets is a measure of potassium abundance in the interiors since Ar-40 is a product of radiogenic decay of K-40 by electron capture with the subsequent emission of a 1.46 eV gamma-ray. Although the Ar-40 in the earth's atmosphere is expected to have accumulated since the late bombardment, Ar-40 in surface-bounded exospheres is eroded quickly by photoionization and electron impact ionization. Thus, the argon content in the exospheres of the Moon, Mercury and probably Europa is representative of current effusion rather than accumulation over the lifetime of the body. Argon content will be a function of K content, temperature, grain size distribution, connected pore volume and possible seismic activity. Although Mercury and the Moon differ in many details, we can train the solutions to diffusion equations to predict the average lunar atmosphere. Then these parameters can be varied for Hermean conditions. Assuming a lunar crustal potassium abundance of 300 ppm, the observed argon atmosphere requires equilibrium between the argon production in the upper 9 Km of the moon (1.135 x 10(exp -3) cm(exp -3) s(exp -1)) and its loss. Hodges et al. conclude that this loss rate and the observed time variability requires argon release through seismic activity, tapping a deep argon source. An important observation is that the extreme surface of the Moon is enhanced in argon rather than depleted, as one would expect from outgassing of radiogenic argon. Manka and Michel concluded that ion implantation explains the surface enhancement of Ar-40. About half of the argon ions produced in the lunar atmosphere would return to the surface, where they would become embedded in the rocks. Similarly, at Mercury we expect the surface rocks to be enhanced in Ar-40 wherever the magnetosphere has been open over time. Thus the measurement of surface composition will reveal the long-term effects of solar wind-magnetosphere interaction. Additional information is contained in the original extended abstract.

Killen, R. M.↗
NASA NTRS2015

Free-Energy Calculations. A Mathematical Perspective

Ion channels are pore-forming assemblies of transmembrane proteins that mediate and regulate ion transport through cell walls. They are ubiquitous to all life forms. In humans and other higher organisms they play the central role in conducting nerve impulses. They are also essential to cardiac processes, muscle contraction and epithelial transport. Ion channels from lower organisms can act as toxins or antimicrobial agents, and in a number of cases are involved in infectious diseases. Because of their important and diverse biological functions they are frequent targets of drug action. Also, simple natural or synthetic channels find numerous applications in biotechnology. For these reasons, studies of ion channels are at the forefront of biophysics, structural biology and cellular biology. In the last decade, the increased availability of X-ray structures has greatly advanced our understanding of ion channels. However, their mechanism of action remains elusive. This is because, in order to assist controlled ion transport, ion channels are dynamic by nature, but X-ray crystallography captures the channel in a single, sometimes non-native state. To explain how ion channels work, X-ray structures have to be supplemented with dynamic information. In principle, molecular dynamics (MD) simulations can aid in providing this information, as this is precisely what MD has been designed to do. However, MD simulations suffer from their own problems, such as inability to access sufficiently long time scales or limited accuracy of force fields. To assess the reliability of MD simulations it is only natural to turn to the main function of channels - conducting ions - and compare calculated ionic conductance with electrophysiological data, mainly single channel recordings, obtained under similar conditions. If this comparison is satisfactory it would greatly increase our confidence that both the structures and our computational methodologies are sufficiently accurate. Channel conductance, defined as the ratio of ionic current through the channel to applied voltage, can be calculated in MD simulations by way of applying an external electric field to the system and counting the number of ions that traverse the channel per unit time. If the current is small, a voltage significantly higher than the experimental one needs to be applied to collect sufficient statistics of ion crossing events. Then, the calculated conductance has to be extrapolated to the experimental voltage using procedures of unknown accuracy. Instead, we propose an alternative approach that applies if ion transport through channels can be described with sufficient accuracy by the one-dimensional diffusion equation in the potential given by the free energy profile and applied voltage. Then, it is possible to test the assumptions of the equation, recover the full voltage/current dependence, determine the reliability of the calculated conductance and reconstruct the underlying (equilibrium) free energy profile, all from MD simulations at a single voltage. We will present the underlying theory, model calculations that test this theory and simulations on ion conductance through a channel that has been extensively studied experimentally. To our knowledge this is the first case in which the complete, experimentally measured dependence of the current on applied voltage has been reconstructed from MD simulations.

free energy↗
NASA NTRSDate not supplied

Recent Developments to the Porous Microstructure Analysis (PuMA) Software

Introduction The Porous Microstructure Analysis (PuMA) software is an open source framework for image-based simulation, primarily used to determine effective properties based on material microstructure. PuMA was originally developed for the study of NASA thermal protection materials; however, many of the solvers in PuMA have applicability to a broad range of materials science applications. PuMA version 3.2 computes material surface area, pore diameters, effective thermal conductivity, continuum and rarefied tortuosity, and permeability. For anisotropic materials, PuMA can estimate material orientation and compute anisotropic thermal conductivity and elasticity. In this talk, a brief overview of the PuMA software and underlying methods will be presented, as well as some recent and ongoing developments, including the use of immersed boundary methods for image-based simulation and the development of a new weave segmentation tool, called TomoSAM. Cut-Cell method for heat and mass transfer For simulations on complex microstructures, traditional unstructured meshing techniques often prove to be difficult and time-intensive. Voxel-based solvers, which represent the surface as a staircase structure, are relatively simple to implement but can lose accuracy when feature resolution is poor. In this work, we present a novel 3D cut-cell method for solving the variable coefficient Poisson equation on complex microstructures, suitable for the determination of effective thermal conductivity or tortuosity of a material. The method uses a Marching Cubes/Marching Squares surface reconstruction to create cut-cells and determine geometric quantities. A flux-correction method is extended to 3D, with least squares gradient reconstruction, to solve for the boundary fluxes in the cut-cells. Verification cases show the solver achieves globally 2nd order accuracy on complex microstructures. TomoSAM TomoSAM, a module of the PuMA software, has been developed as a plugin for 3D Slicer, a software platform used for 3D image processing and visualization. It utilizes the Segment Anything Model (SAM), a deep learning model capable of identifying objects and generating image masks based on minimal user input. This feature enables efficient segmentation of complex 3D datasets, particularly of woven materials, from tomography or similar imaging methods, reducing the need for manual segmentation.

Tomography↗
NASA NTRSDate not supplied

Recent Developments to the Porous Microstructure Analysis (PuMA) Software

The Porous Microstructure Analysis (PuMA) software is an open source framework for image-based simulation, primarily used to determine effective properties based on material microstructure. PuMA was originally developed for the study of NASA thermal protection materials; however, many of the solvers in PuMA have applicability to a broad range of materials science applications. PuMA version 3.2 computes material surface area, pore diameters, effective thermal conductivity, continuum and rarefied tortuosity, and permeability. For anisotropic materials, PuMA can estimate material orientation and compute anisotropic thermal conductivity and elasticity. In this talk, a brief overview of the PuMA software and underlying methods will be presented, as well as some recent and ongoing developments, including the use of immersed boundary methods for image-based simulation and the development of a new weave segmentation tool, called TomoSAM. Cut-Cell method for heat and mass transfer For simulations on complex microstructures, traditional unstructured meshing techniques often prove to be difficult and time-intensive. Voxel-based solvers, which represent the surface as a staircase structure, are relatively simple to implement but can lose accuracy when feature resolution is poor. In this work, we present a novel 3D cut-cell method for solving the variable coefficient Poisson equation on complex microstructures, suitable for the determination of effective thermal conductivity or tortuosity of a material. The method uses a Marching Cubes/Marching Squares surface reconstruction to create cut-cells and determine geometric quantities. A flux-correction method is extended to 3D, with least squares gradient reconstruction, to solve for the boundary fluxes in the cut-cells. Verification cases show the solver achieves globally 2nd order accuracy on complex microstructures. TomoSAM TomoSAM, a module of the PuMA software, has been developed as a plugin for 3D Slicer, a software platform used for 3D image processing and visualization. It utilizes the Segment Anything Model (SAM), a deep learning model capable of identifying objects and generating image masks based on minimal user input. This feature enables efficient segmentation of complex 3D datasets, particularly of woven materials, from tomography or similar imaging methods, reducing the need for manual segmentation.

Tomography↗
NASA NTRS1989

Characterization of ceramics and intermetallics fabricated by self-propagating high-temperature synthesis

Three efforts aimed at investigating the process of self-propagating high temperature synthesis (SHS) for the fabrication of structural ceramics and intermetallics are summarized. Of special interest was the influence of processing variables such as exothermic dopants, gravity, and green state morphology in materials produced by SHS. In the first effort directed toward the fabrication of SiC, exothermic dopants of yttrium and zirconium were added to SiO2 or SiO2 + NiO plus carbon powder mix and processed by SHS. This approach was unsuccessful since it did not produce the desired product of crystalline SiC. In the second effort, the influence of gravity was investigated by examining Ni-Al microstructures which were produced by SHS combustion waves traveling with and opposite the gravity direction. Although final composition and total porosities of the combusted Ni-Al compounds were found to be gravity independent, larger pores were created in those specimens which were combusted opposite to the gravity force direction. Finally, it was found that green microstructure has a significant effect on the appearance of the combusted piece. Severe pressing laminations were observed to arrest the combustion front for TiC samples.

Hurst, Janet B.↗
NASA NTRS2005

Observation of an Aligned Gas - Solid "Eutectic" during Controlled Directional Solidification Aboard the International Space Station - Comparison with Ground-based Studies

Direct observation of the controlled melting and solidification of succinonitrile was conducted in the glovebox facility of the International Space Station (ISS). The experimental samples were prepared on ground by filling glass tubes, 1 cm ID and approximately 30 cm in length, with pure succinonitrile (SCN) in an atmosphere of nitrogen at 450 millibar pressure for eventual processing in the Pore Formation and Mobility Investigation (PFMI) apparatus in the glovebox facility (GBX) on board the ISS. Real time visualization during controlled directional melt back of the sample showed nitrogen bubbles emerging from the interface and moving through the liquid up the imposed temperature gradient. Over a period of time these bubbles disappear by dissolving into the melt. Translation is stopped after melting back of about 9 cm of the sample, with an equilibrium solid-liquid interface established. During controlled re-solidification, aligned tubes of gas were seen growing perpendicular to the planar solid/liquid interface, inferring that the nitrogen previously dissolved into the liquid SCN was now coming out at the solid/liquid interface and forming the little studied liquid = solid + gas eutectic-type reaction. The observed structure is evaluated in terms of spacing dimensions, interface undercooling, and mechanisms for spacing adjustments. Finally, the significance of processing in a microgravity environment is ascertained in view of ground-based results.

Grugel, R. N.↗
NASA NTRS1994

Development of microchannel plate x-ray optics

The goal of this research program was to develop a novel technique for focusing x-rays based on the optical system of a lobster's eye. A lobster eye employs many closely packed reflecting surfaces arranged within a spherical or cylindrical shell. These optics have two unique properties: they have unlimited fields of view and can be manufactured via replication of identical structures. Because the angular resolution is given by the ratio of the size of the individual optical elements to the focal length, optical elements with sizes on the order of one hundred microns are required to achieve good angular resolution with a compact telescope. We employed anisotropic etching of single crystal silicon wafers for the fabrication of micron-scale optical elements. This technique, commonly referred to as silicon micromachining, is based on silicon fabrication techniques developed by the microelectronics industry. An anisotropic etchant is a chemical which etches certain silicon crystal planes much more rapidly than others. Using wafers in which the slowly etched crystal planes are aligned perpendicularly to the wafer surface, it is possible to etch a pattern completely through a wafer with very little distortion. Our optics consist of rectangular pores etched completely through group of zone axes (110) oriented silicon wafers. The larger surfaces of the pores (the mirror elements) were aligned with the group of zone axes (111) planes of the crystal perpendicular to the wafer surface. We have succeeded in producing silicon lenses with a geometry suitable for 1-d focusing x-ray optics. These lenses have an aspect ratio (40:1) suitable for x-ray reflection and have very good optical surface alignment. We have developed a number of process refinements which improved the quality of the lens geometry and the repeatability of the etch process. A significant progress was made in obtaining good optical surface quality. The RMS roughness was decreased from 110 A for our initial lenses to 30 A in the final lenses. A further factor of three improvement in surface quality is required for the production of efficient x-ray optics. In addition to the silicon fabrication, an x-ray beam line was constructed at Columbia for testing the optics.

Kaaret, Philip↗
NASA NTRS2008

Nano-Engineered Catalysts for Direct Methanol Fuel Cells

Nano-engineered catalysts, and a method of fabricating them, have been developed in a continuing effort to improve the performances of direct methanol fuel cells as candidate power sources to supplant primary and secondary batteries in a variety of portable electronic products. In order to realize the potential for high energy densities (as much as 1.5 W h/g) of direct methanol fuel cells, it will be necessary to optimize the chemical compositions and geometric configurations of catalyst layers and electrode structures. High performance can be achieved when catalyst particles and electrode structures have the necessary small feature sizes (typically of the order of nanometers), large surface areas, optimal metal compositions, high porosity, and hydrophobicity. The present method involves electrodeposition of one or more catalytic metal(s) or a catalytic-metal/polytetrafluoroethylene nanocomposite on an alumina nanotemplate. The alumina nanotemplate is then dissolved, leaving the desired metal or metal/polytetrafluoroethylene-composite catalyst layer. Unlike some prior methods of making fine metal catalysts, this method does not involve processing at elevated temperature; all processing can be done at room temperature. In addition, this method involves fewer steps and is more amenable to scaling up for mass production. Alumina nanotemplates are porous alumina membranes that have been fabricated, variously, by anodizing either pure aluminum or aluminum that has been deposited on silicon by electronbeam evaporation. The diameters of the pores (7 to 300 nm), areal densities of pores (as much as 7 x 10(exp 10)sq cm), and lengths of pores (up to about 100 nm) can be tailored by selection of fabrication conditions. In a given case, the catalytic metal, catalytic metal alloy, or catalytic metal/ polytetrafluoroethylene composite is electrodeposited in the pores of the alumina nanotemplate. The dimensions of the pores, together with the electrodeposition conditions, determine the sizes and surface areas of the catalytic particles. Hence, the small features and large surface areas of the porosity translate to the desired small particle size and large surface area of the catalyst (see figure). When polytetrafluoroethylene is included, it is for the purpose of imparting hydrophobicity in order to prevent water from impeding the desired diffusion of gases through the catalyst layer. To incorporate polytetrafluoroethylene into a catalytic-metal/polytetrafluoroethylene nanocomposite, one suspends polytetrafluoroethylene nanoparticles in the electrodeposition solution. The polytetrafluoroethylene content can be varied to obtain the desired degree of hydrophobicity and permeability by gas.

Myung, Nosang↗
NASA NTRS2005

Making Macroscopic Assemblies of Aligned Carbon Nanotubes

A method of aligning and assembling single-wall carbon nanotubes (SWNTs) to fabricate macroscopic structures has been invented. The method entails suspending SWNTs in a fluid, orienting the SWNTs by use of a magnetic and/or electric field, and then removing the aligned SWNTs from suspension in such a way as to assemble them while maintaining the alignment. SWNTs are essentially tubular extensions of fullerene molecules. It is desirable to assemble aligned SWNTs into macroscopic structures because the common alignment of the SWNTs in such a structure makes it possible to exploit, on a macroscopic scale, the unique mechanical, chemical, and electrical properties that individual oriented SWNTs exhibit at the molecular level. Because of their small size and high electrical conductivity, carbon nanotubes, and especially SWNTs, are useful for making electrical connectors in integrated circuits. Carbon nanotubes can be used as antennas at optical frequencies, and as probes in scanning tunneling microscopes, atomic-force microscopes, and the like. Carbon nanotubes can be used with or instead of carbon black in tires. Carbon nanotubes are useful as supports for catalysts. Ropes of SWNTs are metallic and, as such, are potentially useful in some applications in which electrical conductors are needed - for example, they could be used as additives in formulating electrically conductive paints. Finally, macroscopic assemblies of aligned SWNTs can serve as templates for the growth of more and larger structures of the same type. The great variety of tubular fullerene molecules and of the structures that could be formed by assembling them in various ways precludes a complete description of the present method within the limits of this article. It must suffice to present a typical example of the use of one of many possible variants of the method to form a membrane comprising SWNTs aligned substantially parallel to each other in the membrane plane. The apparatus used in this variant of the method (see figure) includes a reservoir containing SWNTs dispersed in a suspending agent (for example, dimethylformamide) and a reservoir containing a suitable solvent (for example, water mixed with a surfactant). By use of either pressurized gas supplied from upstream or suction from downstream, the suspension of SWNTs and the solvent are forced to mix and flow into a tank. A filter inside the tank contains pores small enough to prevent the passage of most SWNTs, but large enough to allow the passage of molecules of the solvent and suspending agent. The filter is oriented perpendicular to the flow path. A magnetic field parallel to the plane of the filter is applied. The success of the method is based on the tendency of SWNTs to become aligned with their longitudinal axes parallel to an applied magnetic field. The alignment energy of an SWNT increases with the length of the SWNT and the magnetic-field strength. In order to obtain an acceptably small degree of statistical deviation of SWNTs of a given length from alignment with a magnetic field, one must make the field strong enough so that the thermal energy associated with rotation of an SWNT away from alignment is less than the alignment energy.

Smalley, Richard E.↗
NASA NTRS1989

Evaluation of the heat transfer module (FAHT) of Failure Analysis Nonlinear Thermal And Structural Integrated Code (FANTASTIC)

The heat transfer module of FANTASTIC Code (FAHT) is studied and evaluated to the extend possible during the ten weeks duration of this project. A brief background of the previous studies is given and the governing equations as modeled in FAHT are discussed. FAHT's capabilities and limitations based on these equations and its coding methodology are explained in detail. It is established that with improper choice of element size and time step FAHT's temperature field prediction at some nodes will be below the initial condition. The source of this unrealistic temperature prediction is identified and a procedure is proposed for avoiding this phenomenon. It is further shown that the proposed procedure will converge to an accurate prediction upon mesh refinement. Unfortunately due to lack of time FAHT's ability to accurately account for pyrolysis and surface ablation has not been verified. Therefore, at the present time it can be stated with confidence that FAHT can accurately predict the temperature field for a transient multi-dimensional, orthotropic material with directional dependence, variable property, with nonlinear boundary condition. Such a prediction will provide an upper limit for the temperature field in an ablating decomposing nozzle liner. The pore pressure field, however, will not be known.

Keyhani, Majid↗
NASA NTRS2017

Small Ion Channel Linking Molecular Simulations and Electrophysiology

Ion channels are pore-forming protein assemblies that mediate the transport of small ions across cell membranes. Otherwise, membrane bilayers would be almost impermeable to ions incapable to traverse the low dielectric constant, hydrophobic membrane core. Ion channels are ubiquitous to all life forms. In humans and other higher organisms they play the central role in conducting nerve impulses, cardiac functions, muscle contraction and apoptosis. On the other extreme of biological complexity, viral ion channels (viroporins) influence many stages of the virus infection cycle either through regulating virus replication, such as entry, assembly and release or modulating the electrochemical balance in the subcellular compartments of host cells. Ion channels were crucial components of protocells. Their emergence facilitated adaptation of nascent life to different environmental conditions. The earliest ion channels must have been much simpler than most of their modern ancestors. Viral channels are among only a few naturally occurring models to study the structure, function and evolution of primordial channels. Experimental studies of these properties are difficult and often unreliable. In principle, computational methods, and molecular dynamics (MD) simulations in particular, can aid in providing information about both the structure and the function of ion channels. However, MD suffers from its own problems, such as inability to access sufficiently long time scales or limited accuracy of force fields. It is, therefore, essential to determine the reliability of MD simulations. We propose to do so on the basis of two criteria. One is channel stability on time scales that extend for several microseconds or longer. The other is the ability to reproduce the measured ionic conductance as a function of applied voltage. If both the stability and the calculated ionic conductance are satisfactory it will greatly increase our confidence that the structure and the function of a channel are described sufficiently accurately. To our knowledge, long time scale stability (approx.10 micro-sec) and the correct electrophysiology have been shown so far for only one channel - the synthetic LS3 hexamer). In this presentation, this approach will be discussed in application to two viral channels - Vpu, encoded by the HIV-1 genome and p7 of hepatitis C.

Pohorille, Andrzej↗
NASA NTRS2019

Investigating Additively Manufactured 17-4 PH for Structural Applications

17-4 is used regularly to manufacture force transducers particularly for wind tunnel testing. Such applications place demanding structural requirements on the transducers with static safety factors of 1.5 common and the potential for additional dynamic loads. Additive manufacturing (AM) of transducers is very appealing because of significant potential cost and time savings as well as increased design flexibility. This study looks at the processing of 17-4 powder using selective laser melting by two different facilities using their own best practices. Hot isostatic pressing (HIP) is used by both facilities as part of the thermomechanical processing following printing to explore whether it can improve the consistency of mechanical properties. Results revealed that HIP reduced average porosity of 17-4 parts and that the yield strength of parts following solutionization and aging met wrought material property targets. Strain to failure of one of the facilities parts was less than 5% compared to greater than 9% for the other facility. Inspection of failure surfaces revealed this discrepancy could be attributed to pores (2-4% area fraction) on the failure surface of the low ductility parts. Phase content varied between the facilities with one facility producing fully martensitic parts and the other containing some retained austenite. The phase content of the starting powder and a slower than air cooling rate following the final heat treatment above the austenite eutectoid temperature are likely sources of the retained austenite. Taken together these results suggest that the current state of the art in AM 17-4 processing is sufficient for many NASA force measurement applications, but that attention is required at each stage of processing to assure desired mechanical properties.

Burns, Devin E.↗
NASA NTRS2002

Isocyanate Cross-Linked Silica: Structurally Strong Aerogels

Molecular-level synergism between the silica nanoparticles of pre-formed monoliths and molecular cross-linkers inverts the relative host-guest roles in glass-polymer composites, leading to new strong low-density materials. Attempts to load gels with variable amounts of polyurethane precursors such as di-ISO and diol end-capped polybutylene adipate followed by heat treatment, washing, and supercritical drying led to opaque materials, somewhat stronger than silica but still quite brittle and much inferior to the materials described above. Direct mixing of a diisocyanate and an alcohol-free sol has been attempted recently by Yim et al. Reportedly, that procedure leads to week-long gelation times and requires an at least equally long aging period. In our attempt to add various amounts of di-ISO in a base-catalyzed sol in PC, we also noticed a week-long gelation time. The resulting aerogels were translucent but no less brittle than native silica. According to more recent studies, if propylene carbonate is replaced with acetone, it leads not only to shorter processing times, but also to much stronger gels that can tolerate loads in excess of 40 kg in the arrangement presented. We attribute that behavior to the lower viscosity of acetone, that allows faster diffusion of the di-ISO solution within the pores before di-ISO has time to react with the surface of silica. Further studies are underway to vary the chemical identity of the diisocyanate, as well as the composition and density of silica.

Leventis, Nicholas↗