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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
NASA NTRS2018

Phenolic Polymer Interactions with Water and Ethylene Glycol Solvents

Interactions between pre-cured phenolic polymer chains and a solvent have a significant impact on the structure and properties of the final post-cured phenolic resin. Developing an understanding of the nature of these interactions is important and will aid in the selection of the proper solvent that will lead to the desired final product. Here, we investigate the role of the phenolic chain structure and the solvent type on the overall solvation performance of the system through ab initio techniques and molecular dynamics simulations. Two types of solvents are considered: ethylene glycol (EGL) and H2O. Three phenolic chain structures are considered, including two novolac-type chains with either an ortho-ortho (OON) or an ortho-para (OPN) backbone network and a resole-type (RES) chain with an ortho-ortho network. Each system is characterized through a structural analysis of the solvation shell and the hydrogen-bonding environment as well as through a quantification of the solvation free energy along with partitioned interaction energies between specific molecular species. The combination of simulations and the analyses indicate that EGL provides a higher solvation free energy than H2O due to more energetically favorable hydrophilic interactions as well as favorable hydrophobic interactions between CH element groups. In addition, the phenolic chain structure significantly affects the solvation performance, with OON having limited intermolecular hydrogen-bond formations, while OPN and RES interact more favorably with the solvent molecules. The results suggest that a resole-type phenolic chain with an ortho-para network should have the best solvation performance in EGL, H2O, and other similar solvents.

Haskins, Justin B.↗
NASA NTRS1973

One- and multi-component models of the upper photosphere based on molecular spectra. I - The violet system of CN /0, 0/

Spectroheliograms taken in the CN (0, 0) violet band near 3883 A show very small scale network and cell structures with high contrast. The bandhead itself, which is a broad feature due to overlap of several CN lines, allows the diagnostic simplicity of a continuum since motions, magnetic fields, and broadening mechanisms are unimportant. We have obtained spectroheliograms in the bandhead and center-to-limb photoelectric spectra of CN (0, 0) at Kitt Peak National Observatory. From the photoelectric spectra and a detailed analysis of the formation of the CN (0, 0) spectrum we derive a best-fit one-component upper photospheric model differing from that of the HSRA and recommend a change in solar carbon abundance from the HSRA value.

Mount, G. H.↗
NASA NTRS1989

A tough performance simultaneous semi-interpenetrating polymer network

A semi-interpenetrating polyimide (semi-IPN) network and methods for making and using the same are disclosed. The semi-IPN system comprises a high performance thermosetting polyimide having an acetylene-terminated group acting as a crosslinking site and a high performance linear thermoplastic polyimide. The polymer is made by combining low viscosity precursors and low molecular weight polymers of the thermosetting and thermoplastic polyimides and allowing them to react in the immediate presence of each other to form a simultaneous semi-interpenetrating polyimide network. Provided is a high temperature system having significantly improved processability and damage tolerance while maintaining excellent thermo-oxidative stability, mechanical properties and resistance to humidity, when compared with the commercial high temperature resin, Thermid 600. This material is particularly adapted for use as a molding, adhesive and advanced composite matrix for aerospace structural and electronic applications.

Pater, Ruth H.↗
NASA NTRS2000

The Structure of Ice Nanoclusters and Thin-films of Water Ice: Implications for Icy Grains in Cold Molecular Clouds

The cubic to hexagonal phase transformation in water ice (I(sub c) yields I(sub h)) is used to measure the extent to which surface structure and impurities control bulk properties. In pure crystalline (I(sub c)) water ice nanoclusters and in thin-films of impure water ice, I(sub c) yields I(sub h) occurs at lower temperatures than in thin-films of pure water ice. The disordered surface of the 20 nm diameter nanoclusters promotes transformations or reactions which would otherwise be kinetically hindered. Likewise, impurities such as methanol introduce defects into the ice network, thereby allowing sluggish structural transitions to proceed. Such surface-related phenomena play an important role in promoting chemical reactions on interstellar ice grains within cold molecular clouds, where the first organic compounds are formed.

Delzeit, Lance↗
NASA NTRS1998

Automatic Molecular Design using Evolutionary Techniques

Molecular nanotechnology is the precise, three-dimensional control of materials and devices at the atomic scale. An important part of nanotechnology is the design of molecules for specific purposes. This paper describes early results using genetic software techniques to automatically design molecules under the control of a fitness function. The fitness function must be capable of determining which of two arbitrary molecules is better for a specific task. The software begins by generating a population of random molecules. The population is then evolved towards greater fitness by randomly combining parts of the better individuals to create new molecules. These new molecules then replace some of the worst molecules in the population. The unique aspect of our approach is that we apply genetic crossover to molecules represented by graphs, i.e., sets of atoms and the bonds that connect them. We present evidence suggesting that crossover alone, operating on graphs, can evolve any possible molecule given an appropriate fitness function and a population containing both rings and chains. Prior work evolved strings or trees that were subsequently processed to generate molecular graphs. In principle, genetic graph software should be able to evolve other graph representable systems such as circuits, transportation networks, metabolic pathways, computer networks, etc.

Globus, Al↗
NASA NTRS2011

Genomics-Based Security Protocols: From Plaintext to Cipherprotein

The evolving nature of the internet will require continual advances in authentication and confidentiality protocols. Nature provides some clues as to how this can be accomplished in a distributed manner through molecular biology. Cryptography and molecular biology share certain aspects and operations that allow for a set of unified principles to be applied to problems in either venue. A concept for developing security protocols that can be instantiated at the genomics level is presented. A DNA (Deoxyribonucleic acid) inspired hash code system is presented that utilizes concepts from molecular biology. It is a keyed-Hash Message Authentication Code (HMAC) capable of being used in secure mobile Ad hoc networks. It is targeted for applications without an available public key infrastructure. Mechanics of creating the HMAC are presented as well as a prototype HMAC protocol architecture. Security concepts related to the implementation differences between electronic domain security and genomics domain security are discussed.

Shaw, Harry↗
NASA NTRS2003

Tensegrity I. Cell structure and hierarchical systems biology

In 1993, a Commentary in this journal described how a simple mechanical model of cell structure based on tensegrity architecture can help to explain how cell shape, movement and cytoskeletal mechanics are controlled, as well as how cells sense and respond to mechanical forces (J. Cell Sci. 104, 613-627). The cellular tensegrity model can now be revisited and placed in context of new advances in our understanding of cell structure, biological networks and mechanoregulation that have been made over the past decade. Recent work provides strong evidence to support the use of tensegrity by cells, and mathematical formulations of the model predict many aspects of cell behavior. In addition, development of the tensegrity theory and its translation into mathematical terms are beginning to allow us to define the relationship between mechanics and biochemistry at the molecular level and to attack the larger problem of biological complexity. Part I of this two-part article covers the evidence for cellular tensegrity at the molecular level and describes how this building system may provide a structural basis for the hierarchical organization of living systems--from molecule to organism. Part II, which focuses on how these structural networks influence information processing networks, appears in the next issue.

NASA Program Fundamental Space Biology↗
NASA NTRS1987

Isotopic characterisation of kerogen-like material in the Murchison carbonaceous chondrite

Data on isotopic composition of C, H, and N in insoluble organic fraction from the Murchison CM chondrite were used to discriminate between different theories for the origin of prebiotic organic material in the early solar system. Considerable isotopic variability was found among the samples and attributed to kerogen-like organic fraction. Three to four different isotopic components, two of them of polycyclic aromatic nature, were tentatively identified. Aliphatic moieties in the kerogen-like material, most of the polycyclic aromatic network, and extractable amino acids were found to carry a highly D-enriched component believed to have originated in an interstellar molecular cloud. A least part of the polycyclic aromatic fraction may also represent interstellar material.

Kerridge, John F.↗
NASA NTRS1988

Semi-interpenetrating polymer network's of polyimides: Fracture toughness

The objective was to improve the fracture toughness of the PMR-15 thermosetting polyimide by co-disolving LaRC-TPI, a thermoplastic polyimide. The co-solvation of a thermoplastic into a thermoset produces an interpenetration of the thermoplastic polymer into the thermoset polyimide network. A second research program was planned around the concept that to improve the fracture toughness of a thermoset polyimide polymer, the molecular weight between crosslink points would be an important macromolecular topological parameter in producing a fracture toughened semi-IPN polyimide.

Hansen, Marion Glenn↗
NASA NTRS2003

Biomimetic, Self-Healing Nanocomposites for Aerospace Applications

This final report contains a summary of significant findings, and bibliographies of publications and patents resulting from the research. The findings are grouped as follows: A) Lustrin-Mimetic Self-Healing Polymer Networks; B) Nanostructure-Directing Catalysis of Synthesis of Electronically and Optoelectronically Active Metallo-oxanes and Organometallics; C) New Discovery that Molecular Stencils Control Directional Growth to Form Light-Weight Mineral Foams.

Morse, Daniel E.↗
NASA NTRSDate not supplied

Modeling Ring-Opening Polymerization with Machine-Learned Committors

Many important industrial and biological processes depend on ring-opening polymerization (ROP), including large-scale production polymers, such as nylon 6, and a variety of biodegradable polymers and high-performance resins. Large-scale simulations (>200K atoms) of ROP were performed using a deep neural network-based method that captured the effect of the local chemical environment of the reactive sites using training data from quantum chemical methods. The utility of this method was demonstrated by modeling the cationic ROP of bis-benzoxazine, a promising resin for use in advanced high-temperature application composites (>200°C). Density functional theory calculations were used to map out the various ring opening and polymerization reaction paths that occur during the thermal processing of bis-benzoxazine. The probabilities of these reactions, as a function of local atomic configurations, were used to construct committor functions using a neural network approach. The learned committor functions were then used to determine when a particular reaction occurred within the REACTER framework for reactive molecular dynamics simulations. The experimentally observed exotherm that occurs during bis-benzoxazine ROP was captured in an effective manner in the simulations by imposing a local heating of the system that corresponds to the enthalpy of reaction for each reaction. The dependence of the final polymer morphology on the ROP reaction temperature was analyzed at the molecular scale. The results presented in this work indicate that machine-learned committor functions are a promising approach for incorporating high-fidelity reactivity criteria that capture the effect of local chemical environments into large-scale polymerization simulations.

machine learning, polymer simulations, molecular d↗
NASA NTRS1987

Ketimine modifications as a route to novel amorphous and derived semicrystalline poly(arylene ether ketone) homo- and copolymers

A series of amine terminal amorphous poly(arylene ether ketone) oligomers of controlled molecular weights (2-15 K) were synthesized. These oligomers have been found to undergo 'self-crosslinking' reactions upon heating above 220 C, via the reaction of the terminal amine groups with the in-chain keto carbonyl functionalities. The resulting networks are ductile, chemically resistant, and nonporous. The networks obtained via generated ketimine functionality were characterized by solid state NMR. They have also been found to be remarkably stable toward hydrolysis. Ketimine functional bishalide monomers have also been synthesized. Such monomers have been utilized to synthesize a wide variety of amorphous poly(arylene ether) ketimine polymers. A high molecular weight hydroquinone functional poly(arylene ether) ketimine has been acid treated to regenerate a poly(arylene ether ketone) backbone in solution. This novel procedure thus allows for the synthesis of important matrix resins under relatively mild conditions.

Mohanty, D. K.↗
NASA NTRS1971

Chemical evolution and the origin of life; Proceedings of the Third International Conference, Pont-a-Mousson, France, April 19-25, 1970. Volume 1 - Molecular evolution.

The present state of investigations on the origin of life is surveyed together with the current state of molecular paleontology. General and theoretical subjects discussed include an energetic approach to prebiological chemistry, the recognition of description and function in chemical reaction networks, and the origin and development of optical activity of bio-organic compounds on the primordial earth. Other fields considered are the syntheses of small molecules, oligomers and polymers; photochemical processes; the origin of biological structures; primitive biochemistry and biology; and exobiology. Individual items are abstracted in this issue.

Buvet, R.↗
NASA NTRS2020

Carbon isotope evidence for the substrates and mechanisms of prebiotic synthesis in the early solar system

Meteorites contain prebiotic, bio-relevant organic compounds including amino acids. Their syntheses could result from diverse sources and mechanisms and provide a window on the conditions and materials present in the early solar system. Here we constrain alanine’s synthetic history in the Murchison meteorite using site-specific 13C/12C measurements, reported relative to the VPDB standard. The δ13CVPDB values of −29 ± 10‰, 142 ± 20‰, and −36 ± 20‰ for the carboxyl, amine-bound, and methyl carbons, respectively, are consistent with Strecker synthesis of interstellar-medium-derived aldehydes, ammonia, and low-δ13C nebular or interstellar-medium-derived CN. We report experimentally measured isotope effects associated with Strecker synthesis, and use them to constrain the δ13C values of the alanine precursors, which we then use to construct a model that predicts the molecular-average δ13C values of 19 other organic compounds of prebiotic significance found in Murchison if they were made by our proposed synthetic network. Most of these predictions agree with previous measurements, suggesting that interstellar-medium-derived aldehydes and nebular and/or pre-solar CN could have served as substrates for synthesis of a wide range of prebiotic compounds in the early solar system.

L.Chimiak↗
NASA NTRS1993

Warm neutral halos around molecular clouds. V - OH (1665 and 1667 MHz) observations

Ten strip maps of 1665- and 1667-MHz OH emission, traversing the outer boundaries of five molecular clouds, were made. The OH emission is found to be significantly extended relative to CO, from which it inferred that OH is to be found in abundance in the shell of partly atomic, partly molecular gas surrounding the dense molecular clouds. The fractional OH abundance is calculated using existing H I and CO observations, and detailed source models which include a complete chemistry network and a radiative transfer code. It is concluded that the extended OH is formed, not by the exothermic reaction of O with H3(+), but by the endothermic reaction, H(+) + O yields H + O(+).

Wannier, Peter G.↗
NASA NTRS2000

The Structure of Ice Nanoclusters: Implications for Interstellar Ice Grains

Crystalline ice nanoclusters and thin-films of pure and impure water ice were deposited and studied in order to evaluate the extent to which surface-related effects control bulk properties. In pure water ice nanoclusters and thin-films of impure water ice, the cubic to hexagonal phase transformation occurs at lower temperatures than in thin-film deposits of pure water ice. In laboratory-grown crystalline ice nanoclusters, approx. 20 nm diameter, a significant proportion of water molecules exists in surface and near-surface environments which have an amorphous or nearly amorphous character. These disordered regions, which are highly reactive, serve to promote transformations or reactions which would otherwise be kinetically hindered. Likewise, dilute impurities such as methanol, sequestered to the surface of thin-films on crystallization, introduce defects into the ice network, thereby allowing sluggish structural transitions to proceed. These structural effects, which are surface phenomena, are believed to play an important role in promoting molecular reactions known to occur within interstellar ice grains in cold molecular clouds, where the first organic compounds are formed.

Delzeit, L.↗
NASA NTRS2020

Ultrafast Melting at Metal-Semiconductor Interfaces: A Molecular Dynamics Study

Quantifying the thermodynamics of interfacial melting is important for several applications such as laser machining and designing radiation hardened electronic devices. Due to the short time and length scales that are involved in the process, molecular simulations provide an ideal path for understating the interfacial melting phenomena. In this work we investigate tungsten (W) – silicon carbide (SiC) interfaces which are relevant in modern high-power electronic devices. Classical molecular dynamics simulations along with the two-temperature model (TTM) were used to study the radiation induced melting of the interface while a neural network-based machine learning framework was used to track the transient re-crystallization process. The damage endured by the semiconductor at the interface following the radiation event is discussed in detail while the re-crystallization of the metal is described in terms of the classical nucleation theory.

Ashwin Ravichandran↗
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↗