SEARCH · Search NASA

Results for “MOLECULAR BONDING”

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.

SourceResearch connectionFrom yearThrough year

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 325 records · Page 18

All sources NASA NTRS DOE OSTI

NASA NTRS1994

Application of electron paramagnetic resonance imaging to the characterization of the Ultem(R) exposed to 1 MeV electrons. Correlation of radical density data to tiger code calculations

A major long-term goal of the Materials Division at the NASA Langley Research Center is the characterization of new high-performance materials that have potential applications in the aircraft industry, and in space. The materials used for space applications are often subjected to a harsh and potentially damaging radiation environment. The present study constitutes the application of a novel technique to obtain reliable data for ascertaining the molecular basis for the resilience and durability of materials that have been exposed to simulated space radiations. The radiations of greatest concern are energetic electrons and protons, as well as galactic cosmic rays. Presently, the effects of such radiation on matter are not understood in their entirety. It is clear however, that electron radiation causes ionization and homolytic bond rupture, resulting in the formation of paramagnetic spin centers in the polymer matrices of the structural materials. Since the detection and structure elucidation of paramagnetic species are most readily accomplished using Electron Paramagnetic Resonance (EPR) Spectroscopy, the NASA LaRC EPR system was brought back on-line during the 1991 ASEE term. The subsequent 1992 ASEE term was devoted to the adaptation of the EPR core system to meet the requirements for EPR Imaging (EPRI), which provides detailed information on the spatial distribution of paramagnetic species in bulk media. The present (1994) ASEE term was devoted to the calibration of this EPR Imaging system, as well as to the application of this technology to study the effects of electron irradiation on Ultem(exp R), a high performance polymer which is a candidate for applications in aerospace. The Ultem was exposed to a dose of 2.4 x 10(exp 9) Rads (1-MeV energy/electron) at the LaRC electron accelerator facility. Subsequently, the exposed specimens were stored in liquid nitrogen, until immediately prior to analyses by EPRI. The intensity and dimensions of the EPR Images that were generated for the irradiated specimens showed that the electrons penetrated the material to a depth of approximately 0.125 inch. These data show a very high degree of correlation to the energy deposition profile as predicted by the Tiger Code, a Monte Carlo code that provides guidelines for the transport of electrons in matter. Subsequent efforts will focus on delineating the transport properties of energetic protons in Ultem(R).

Suleman, Naushadalli K.↗

NASA NTRS1996

Molecular Dynamics Simulation of Carbon Nanotube Based Gears

We used molecular dynamics to investigate the properties and design space of molecular gears fashioned from carbon nanotubes with teeth added via a benzyne reaction known to occur with C60. A modified, parallelized version of Brenner's potential was used to model interatomic forces within each molecule. A Leonard-Jones 6-12 potential was used for forces between molecules. One gear was powered by forcing the atoms near the end of the buckytube to rotate, and a second gear was allowed.to rotate by keeping the atoms near the end of its buckytube on a cylinder. The meshing aromatic gear teeth transfer angular momentum from the powered gear to the driven gear. A number of gear and gear/shaft configurations were simulated. Cases in vacuum and with an inert atmosphere were examined. In an extension to molecular dynamics technology, some simulations used a thermostat on the atmosphere while the hydrocarbon gear's temperature was allowed to fluctuate. This models cooling the gears with an atmosphere. Results suggest that these gears can operate at up to 50-100 gigahertz in a vacuum or inert atmosphere at room temperature. The failure mode involves tooth slip, not bond breaking, so failed gears can be returned to operation by lowering temperature and/or rotation rate. Videos and atomic trajectory files in xyz format are presented.

Han, Jie↗

NASA NTRS2003

Calculation of Non-Bonded Forces Due to Sliding of Bundled Carbon Nanotubes

An important consideration for load transfer in bundles of single-walled carbon nanotubes is the nonbonded (van der Waals) forces between the nanotubes and their effect on axial sliding of the nanotubes relative to each other. In this research, the non-bonded forces in a bundle of seven hexagonally packed (10,10) single-walled carbon nanotubes are represented as an axial force applied to the central nanotube. A simple model, based on momentum balance, is developed to describe the velocity response of the central nanotube to the applied force. The model is verified by comparing its velocity predictions with molecular dynamics simulations that were performed on the bundle with different force histories applied to the central nanotube. The model was found to quantitatively predict the nanotube velocities obtained from the molecular dynamics simulations. Both the model and the simulations predict a threshold force at which the nanotube releases from the bundle. This force converts to a shear yield strength of 10.5-11.0 MPa for (10,10) nanotubes in a bundle.

Frankland, S. J. V.↗

NASA NTRS2012

NASA Tech Briefs, March 2012

The topics include: 1) Spectral Profiler Probe for In Situ Snow Grain Size and Composition Stratigraphy; 2) Portable Fourier Transform Spectroscopy for Analysis of Surface Contamination and Quality Control; 3) In Situ Geochemical Analysis and Age Dating of Rocks Using Laser Ablation-Miniature Mass Spectrometer; 4) Physics Mining of Multi-Source Data Sets; 5) Photogrammetry Tool for Forensic Analysis; 6) Connect Global Positioning System RF Module; 7) Simple Cell Balance Circuit; 8) Miniature EVA Software Defined Radio; 9) Remotely Accessible Testbed for Software Defined Radio Development; 10) System-of-Systems Technology-Portfolio-Analysis Tool; 11) VESGEN Software for Mapping and Quantification of Vascular Regulators; 12) Constructing a Database From Multiple 2D Images for Camera Pose Estimation and Robot Localization; 13) Adaption of G-TAG Software for Validating Touch and Go Asteroid Sample Return Design Methodology; 14) 3D Visualization for Phoenix Mars Lander Science Operations; 15) RxGen General Optical Model Prescription Generator; 16) Carbon Nanotube Bonding Strength Enhancement Using Metal Wicking Process; 17) Multi-Layer Far-Infrared Component Technology; 18) Germanium Lift-Off Masks for Thin Metal Film Patterning; 19) Sealing Materials for Use in Vacuum at High Temperatures; 20) Radiation Shielding System Using a Composite of Carbon Nanotubes Loaded With Electropolymers; 21) Nano Sponges for Drug Delivery and Medicinal Applications; 22) Molecular Technique to Understand Deep Microbial Diversity; 23) Methods and Compositions Based on Culturing Microorganisms in Low Sedimental Fluid Shear Conditions; 24) Secure Peer-to-Peer Networks for Scientific Information Sharing; 25) Multiplexer/Demultiplexer Loading Tool (MDMLT); 26) High-Rate Data-Capture for an Airborne Lidar System; 27) Wavefront Sensing Analysis of Grazing Incidence Optical Systems; 28) Foam-on-Tile Damage Model; 29) Instrument Package Manipulation Through the Generation and Use of an Attenuated-Fluent Gas Fold; 30) Multicolor Detectors for Ultrasensitive Long-Wave Imaging Cameras; 31) Lunar Reconnaissance Orbiter (LRO) Command and Data Handling Flight Electronics Subsystem; and 32) Electro-Optic Segment-Segment Sensors for Radio and Optical Telescopes.

Source record↗

NASA NTRS1988

Initial adhesive screening of novel polyamide-imides and their copolymers

Continued interest by the research community in thermally stable, tough, high temperature adhesives has resulted in the investigation by Langley Research Center of two linear aromatic polyamide-imide (PAI) homopolymers and two linear aromatic PAI copolymers. The homopolymers were made with either 3,3'=DABA or 4,4'-DABA and BTDA. The two polymers were prepared with a monomer ratio of 0.75 DABP:0.25 DABA:1.00 BTDA. These aromatic PAIs possess high thermal stability because of intermolecular hydrogen bonding and chain stiffness. Lap shear strength (LSS) was the main criteria used to evaluate the polymers as adhesives. LSS of bonded Ti-6Al-4V was determined at room temperature (RT), 177, 204 and 232 C. The glass transition temperature and the type of bond failure were also determined. The best LSS values of the four adhesive systems investigated were obtained with the PAI copolymer identified in the report as LARC-TPI (25 percent 3,3'-DABA); however, it did not produce LSSs nearly as high as LARC-TPI. The poor flow properties observed appear to be due to a combination of high molecular weight and the increased interchain electronic interactions associated with the amide group.

Donald J Progar↗

NASA NTRS1989

Initial evaluation of novel polyamide-imides and their copolymers as adhesives

Progar, Donald J.↗

NASA NTRS1993

Internal vibrations of a molecule consisting of rigid segments. I - Non-interacting internal vibrations

For molecular crystals, a procedure is proposed for interpreting experimentally determined atomic mean square anisotropic displacement parameters (ADPs) in terms of the overall molecular vibration together with internal vibrations with the assumption that the molecule consists of a set of linked rigid segments. The internal librations (molecular torsional or bending modes) are described using the variable internal coordinates of the segmented body. With this procedure, the experimental ADPs obtained from crystal structure determinations involving six small molecules (sym-trinitrobenzene, adenosine, tetra-cyanoquinodimethane, benzamide, alpha-cyanoacetic acid hydrazide and N-acetyl-L-tryptophan methylamide) have been analyzed. As a consequence, vibrational corrections to the bond lengths and angles of the molecule are calculated as well as the frequencies and force constants for each internal torsional or bending vibration.

He, X. M.↗

NASA NTRS2019

Physically-Informed Artificial Neural Networks for Atomistic Modeling of Materials

A new approach is presented for the development of classical interatomic potentials using physically-informed neural networks (PINN) combined with an analytical bond-order atomic interaction model. Due to the strong physical underpinnings, the PINN potentials demonstrate much better transferability than the existing machine-learning potentials while drastically improving the accuracy in comparison with traditional potentials. PINN potentials can be constructed for both metallic and covalent materials in a unified manner. A number of applications of PINN potentials to large-scale molecular dynamics and Monte Carlo simulations and calculation of thermal and mechanical properties of diverse materials are demonstrated. Some of the specific materials systems include silicon and aluminum, as well as alloys and compounds. Computational aspects of PINN potentials are discussed and future developments in this field are outlined.

J Hickman↗

NASA NTRS1998

Nanoscale Etching and Indentation of Silicon(001) Surface with Carbon Nanotube Tips

The possibility of nanoscale etching and indentation of Si(001)(2x1) surface by (8,0) and (10,10) carbon nanotube tips is demonstrated, for the first time, by classical molecular dynamics simulations employing Tersoff's many-body potential for a mixed C/Si/Ge system. In the nanotube tip barely touching the surface scenario atomistic etching is observed, where as in the nanoindentation scenario nanotube tip penetrates the surface without much hindrance. The results are explained in terms of the relative strength of C-C, C-Si, and Si-Si bonds.

Dzegilenko, Fendor N.↗

NASA NTRS1979

A reconsideration of nucleation phenomena in light of recent findings concerning the properties of small clusters, and a brief review of some other particle growth processes

The paper examines mechanisms of nucleation and growth by condensation and coagulation in the light of recent research on properties of small clusters. Homogeneous, hetero-molecular, and heterogeneous nucleation is analyzed, and expressions for the rate of formation of a stable condensed phase and evaluation of the free energy of formation of charged droplets are given. Application of high-pressure mass spectrometry which makes possible a direct determination of intensity spectra for cluster distributions, measurement of the thermodynamic properties of individual ion clusters and determination of cluster entropy and bond energy is discussed. Finally, coagulation of the condensed phase is considered, noting that concentration and mean particle size vary during coagulation, but the shape distribution is time independent, leading to the concept of a self-preserving aerosol size distribution.

Castleman, A. W., Jr.↗

NASA NTRS1980

Molecule formation and infrared emission in fast interstellar shocks. II - Dissociation speeds for interstellar shock waves

The postshock destruction of molecules is examined, including the processes of (1) collisions with neutral hydrogen atoms and molecules, (2) electronic collisions, and (3) neutral chemical reactions with atoms, particularly atomic hydrogen. By using conservative estimates of collisional dissociation rates from individual vibrational states, it is found that process (1) leads to the destruction of molecular hydrogen behind shocks with speeds equal to or greater than 25 km/s if the preshock molecular gas has hydrogen nucleus densities of equal to or greater than 10 to the 4th/cu cm. At lower densities (100 per cu cm), destruction occurs for shock speeds equal to or greater than 50 km/s and process (2) dominates. Dissociation of molecules such as CO, H2O, and O2 follows the destruction of H2, as the resultant hydrogen atoms chemically dissociate the metal atoms from their bonds (process 3) in the hot postshock gas. These results demonstrate that many of the observed high-speed interstellar molecules, if shock accelerated, must have dissociated and reformed in the postshock gas.

Hollenbach, D.↗

NASA NTRS1995

High-Density Amorphous Ice, the Frost on Interstellar Grains

Most water ice in the universe is in a form which does not occur naturally on Earth and of which only minimal amounts have been made in the laboratory. We have encountered this 'high-density amorphous ice' in electron diffraction experiments of low-temperature (T less than 30 K) vapor-deposited water and have subsequently modeled its structure using molecular dynamics simulations. The characteristic feature of high-density amorphous ice is the presence of 'interstitial' oxygen pair distances between 3 and 4 A. However, we find that the structure is best described as a collapsed lattice of the more familiar low-density amorphous form. These distortions are frozen in at temperatures below 38 K because, we propose, it requires the breaking of one hydrogen bond, on average, per molecule to relieve the strain and to restructure the lattice to that of low-density amorphous ice. Several features of astrophysical ice analogs studied in laboratory experiments are readily explained by the structural transition from high-density amorphous ice into low-density amorphous ice. Changes in the shape of the 3.07 gm water band, trapping efficiency of CO, CO loss, changes in the CO band structure, and the recombination of radicals induced by low-temperature UV photolysis all covary with structural changes that occur in the ice during this amorphous to amorphous transition. While the 3.07 micrometers ice band in various astronomical environments can be modeled with spectra of simple mixtures of amorphous and crystalline forms, the contribution of the high-density amorphous form nearly always dominates.

Jenniskens, P.↗

NASA NTRS1992

Nonenzymatic template-directed synthesis on oligodeoxycytidylate sequences in hairpin oligonucleotides

We have developed a novel method for studying template-directed synthesis in hairpin oligonucleotides. An unpaired segment at the 5'-terminus of the hairpin acts as an intramolecular template for the extension of the paired 3'-terminus. Products are analyzed by denaturing gel electrophoresis of [32P]-labeled hairpins. Using this system, we have studied the synthesis of oligoguanylates on an oligodeoxycytidylate template. We find that guanosine 5'-phosphoro(2-methyl)imidazolide adds efficiently to a terminal riboguanylate residue at temperatures in the range 0-37 degrees C but not at 50 degrees C. At 0 degree C, the half-time for addition of the first G residue is about 3 h, and the reaction rate is independent of pH in the range 6.5-8.0. The first addition reaction results in the formation of a predominantly 3'-5'-internucleotide bond. When the 3'-terminal riboguanylate residue is placed by a deoxyguanylate residue, the half-time for the first addition increases from about 3 to about 30 h.

NASA Discipline Exobiology↗

NASA NTRS2003

Structural Basis for Flip-Flop Action of Thiamin Pyrophosphate-Dependent Enzymes Revealed by Human Pyruvate Dehydrogenase

Thiamin pyrophosphate (TPP), the biologically active form of vitamin BI, is a cofactor of enzymes catalyzing reactions involving the cleavage of a carbon-carbon bond adjacent to an oxo group. TPP-dependent enzymes show a common mechanism of TPP activation by: (1) forming the ionic N-H...O(sup -) hydrogen bonding between the N1' atom of the aminopirymidine ring of the coenzyme and intrinsic gamma-carboxylate group of glutamate and (2) imposing an "active" V-conformation that brings the N4' atom of the aminopirymidine to the distance required for the intramolecular C-H.. .N hydrogen bonding with the thiazolium C2 atom. Within these two hydrogen bonds that rapidly exchange protons, protonation of the N1' atom is strictly coordinated with the deprotonation of the 4' -amino group and eventually abstraction of the proton from C2. The human pyruvate dehydrogenase Elp, component of human pyruvate dehydrogenase complex, catalyzes the irreversible decarboxylation of the pyruvate followed by the reductive acetylation of the lipoyl group of dihydrolipoyl acyltransferase. Elp is alpha(sub 2)beta(sub2)-heterotetrameric with a molecular mass of I54 kDa, which has two catalytic sites, each providing TPP and magnesium ion as cofactors and each formed on the interface between the PP and PYR domains. The dynamic nonequivalence of two otherwise chemically equivalent catalytic sites has been observed and the flip-flop mechanism was suggested, according to which two active sites affect each other and in which different steps of the catalytic reaction are performed in each of the sites at any given moment. Based on specific futures of human pyruvate dehydrogenase including rigid and flexible connections between domains that bind the cofactor we propose a mechanistic model for the flip-flop action of this enzyme. We postulate that the dynamic protein environment drives the exchange of tautomers in the 4' -aminopyrimidine ring of the cofactor through a concerted shuttl-like motion of tightly connected domains. The dynamic exchange of those tautomers, in turns, is required during the reactions of pyruvate decarboxylation and reductive acetylation of lipoamide. Thus the shuttle-like motion of the domains is coordinated with the reactions of decarboxylation and acetylation, which are carried out in each of the cofactor sites resulting in a flip-flop action of the enzyme. The structure-derived mechanism of action of human pyruvate dehydrogenase may be likely common for other TPP-dependent enzymes.

Dominiak, Paulina↗

NASA NTRS1994

Characterization of silicon-carbon clusters by infrared laser spectroscopy: the nu 3(sigma u) band of linear Si2C3

The nu 3(sigma u) fundamental vibration of 1 sigma g+ Si2C3 has been observed using a laser vaporization-supersonic cluster beam-diode laser spectrometer. Forty rovibrational transitions were measured in the range of 1965.8 to 1970.9 cm-1 with a rotational temperature of 10-15 K. A least-squares fit of these transitions yielded the following molecular constants: nu 3(sigma u)=1968.188 31(18) cm-1, B"=0.031 575 1(60) cm-1, and B'=0.031 437 4(57) cm-1. These results are in excellent agreement with recent Fourier transform infrared (FTIR) measurements of Si2C3 trapped in a solid Ar matrix [J. Chem. Phys. 100, 181(1994)] and with ab initio calculations [J. Chem. Phys. 100, 175 (1994)] which suggest cumulenic-like bonding for Si2C3, analogous to the isovalent C5 carbon cluster.

Non-NASA Center↗

NASA NTRS1999

High Temperature Thermosets

A thermoset or network polymer is an organic material where the molecules are tied together through chemical bonds (crosslinks) and therefore they cannot move past one another. As a result, these materials exhibit a certain degree of dimensional stability. The chemical composition and the degree of crosslink density of the thermoset have a pronounced effect upon the properties. High temperature thermosets offer a favorable combination of properties that makes them attractive for many applications. Their most important features are the excellent processability particularly of the low molecular weight precusor forms, the chemical and solvent resistance and the dimensional stability. The market for high temperature thermosets will increase as new uses for them are uncovered and new thermosets with better combinations of properties are developed.

Hergenrother, Paul M.↗

NASA NTRS2020

AERoBOND Project Summary

Under NASA’s Convergent Aeronautics Solutions (CAS) project, the Adhesive-Free Bonding of Complex Composites (AERoBOND) project investigated off-stoichiometric epoxy polymers for fast, reliable assembly of epoxy matrix composite structures. The project goal was to demonstrate feasibility of the AERoBOND joining method by demonstrating mechanical properties greater than 80% of conventional co-cured materials while reducing structure weight by 1%. The project consisted of three convergent research areas: material and process development, systems analysis, and material and process modeling. Material and process development was the largest component of AERoBOND with approximately 6 FTE and 1WYE of support to formulate and characterize new resins, prepare carbon fiber prepregs, fabricate laminates, measure mechanical properties, analyze failure results, and select material and process improvements. The systems analysis activity estimated the potential reduction in part count and aircraft weight by comparing models of composite wing boxes with no fasteners (co-cured structure), fasteners in major joints (co-cured stringers), and fasteners in all joints. The materials and process modeling activity included a molecular model of the AERoBOND materials system to predict mechanical properties of resins with offset stoichiometry and a process model to predict the effect of resin formulation and processing conditions on the extent of mixing and degree of cure in a finished joint. As the number of airline passenger trips doubles in the next 20 years (IATA/Tourism Economics Air Passenger Forecasts, April 2019), the increased demand for new commercial aircraft is now the single greatest technical challenge to the airframe manufacturing industry. To meet efficiency requirements, new aircraft must be fabricated primarily from high performance structural composites, but manufacturing processes are inherently slow with the largest bottleneck attributed to assembly and installation of fasteners (NASA/TM–2019-220428). Manufactures of commercial transport aircraft are compelled to install more than 100,000 redundant fasteners into bonded joints to prevent failures due to unpredictable weak bonds. In structural adhesive bonds, the interface between adherend and adhesive is nearly two-dimensional making it susceptible to minute quantities of contamination, which can cause weak bonds. Currently, bond strength assessment is only possible through destructive testing (i.e., breaking the joint). For these reasons, regulatory organizations such as the Federal Aviation Administration (FAA) often require redundant load paths in secondary-bonded, primary-structures to alleviate concerns with bond performance. The AERoBOND process enables reflow of matrix resin during assembly to eliminate the material discontinuity at the interface, thereby eliminating the dependence of mechanical performance on interfacial adhesion. The AERoBOND joint is equivalent to the interlaminar region obtained during a co-cure process, so joint performance depends on the cohesive properties of the matrix resin. Conventional co-cured structures, although too costly and complex for large-scale manufacturing, are trusted by manufacturers and regulators, and are certified for flight with few or no redundant fasteners.Systems analysis performed on a composite wing model at the scale of a single-aisle commercial transport aircraft indicated that >20,000 redundant fasteners per wing could be eliminated by implementing the AERoBOND joining method. A total weight reduction of 15% was predicted in a wing box by eliminating fasteners and thinning components that must no longer support localized fastener loads and accommodate fastener dimensions. Interlaminar shear fracture toughness measured by the end-notched flexure test was greater than 1 kJ/m2 (nearly 140% of the co-cured benchmark property), which is greatly in excess of the project goals for mechanical properties. Testing was planned to measure interlaminar tensile fracture toughness as well as interlaminar tensile and shear strengths using the same AERoBOND configuration, but was delayed due to closure of LaRC facilities during the COVID-19 pandemic. The AERoBOND process model is partially validated and available for experimental use. It allows the user to input AERoBOND process parameters such as material composition, laminate configuration, and cure cycle to predict the final cure state of the AERoBOND joint. A preliminary, multi-scale material model was developed to predict AERoBOND joint mechanical properties (stiffness and strength) based on the cure state of the joint provided by the process model. The timing for transition of this technology within NASA is excellent as NASA initiates new enduring projects to address composites manufacturing rate challenges. AERoBOND technology is well suited to AAVP/AATT objectives for rapid manufacturing of a composite wing. A minimal effort (1 FTE/$15k procurement/0 WYE) is proposed in FY21 to continue a minor mechanical testing effort and maintain a SAA with ASX composites to develop commercial quality prepreg material. An RFI with the composites industry is suggested to quantify the technology gap between the current TRL and the TRL needed for transition to industry. A moderate effort [3-4 FTE/$150k/1 WYE (~$115k)] is proposed in FY22 for the “high rate composites manufacturing” project currently in planning. The partnership with ASX Composites will be expanded to produce material for sub-element/element-scale “panel-off” activities. Industry partnerships with airframe manufacturers is an expected component to explore damage tolerance and environmental stability. Further development of multi-scale modeling tools (process model, meso-scale model, and molecular model) is planned to enhance and deliver tools for rapid manufacturing infusion.

Frank Louis Palmieri↗

NASA NTRS2009

Elastomer Reinforced with Carbon Nanotubes

Elastomers are reinforced with functionalized, single-walled carbon nanotubes (SWNTs) giving them high-breaking strain levels and low densities. Cross-linked elastomers are prepared using amine-terminated, poly(dimethylsiloxane) (PDMS), with an average molecular weight of 5,000 daltons, and a functionalized SWNT. Cross-link densities, estimated on the basis of swelling data in toluene (a dispersing solvent) indicated that the polymer underwent cross-linking at the ends of the chains. This thermally initiated cross-linking was found to occur only in the presence of the aryl alcohol functionalized SWNTs. The cross-link could have been via a hydrogen-bonding mechanism between the amine and the free hydroxyl group, or via attack of the amine on the ester linage to form an amide. Tensile properties examined at room temperature indicate a three-fold increase in the tensile modulus of the elastomer, with rupture and failure of the elastomer occurring at a strain of 6.5.

Hudson, Jared L.↗