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

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At least 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
NASA NTRS2014

Hydrogen-Bonding Surfaces for Ice Mitigation

Ice formation on aircraft, either on the ground or in-flight, is a major safety issue. While ground icing events occur predominantly during the winter months, in-flight icing can happen anytime during the year. The latter is more problematic since it could result in increased drag and loss of lift. Under a Phase I ARMD NARI Seedling Activity, coated aluminum surfaces possessing hydrogen-bonding groups were under investigation for mitigating ice formation. Hydroxyl and methyl terminated dimethylethoxysilanes were prepared via known chemistries and characterized by spectroscopic methods. These materials were subsequently used to coat aluminum surfaces. Surface compositions were based on pure hydroxyl and methyl terminated species as well as mixtures of the two. Coated surfaces were characterized by contact angle goniometry. Receding water contact angle data suggested several potential surfaces that may exhibit reduced ice adhesion. Qualitative icing experiments performed under representative environmental temperatures using supercooled distilled water delivered via spray coating were inconclusive. Molecular modeling studies suggested that chain mobility affected the interface between ice and the surface more than terminal group chemical composition. Chain mobility resulted from the creation of "pockets" of increased free volume for longer chains to occupy.

Smith, Joseph G., Jr.↗
NASA NTRS2010

Polymer-Based Carbon Monoxide Sensors

Polymer-based sensors have been used primarily to detect volatile organics and inorganics; they are not usually used for smaller, gas phase molecules. We report the development and use of two types of polymer-based sensors for the detection of carbon monoxide. Further understanding of the experimental results is also obtained by performing molecular modeling studies to investigate the polymer-carbon monoxide interactions. The first type is a carbon-black-polymer composite that is comprised of a non-conducting polymer base that has been impregnated with carbon black to make it conducting. These chemiresistor sensors show good response to carbon monoxide but do not have a long lifetime. The second type of sensor has a non-conducting polymer base but includes both a porphyrin-functionalized polypyrrole and carbon black. These sensors show good, repeatable and reversible response to carbon monoxide at room temperature.

Electronic Nose↗
NASA NTRSDate not supplied

Fracture Prediction of Epoxy Resin using Morse Bond Potential Embedded in GAFF using Molecular Dynamics Simulations

A generic method is developed to investigate the fracture behavior of an epoxy resin using atomistic molecular (MD) dynamics simulations. The epoxy system consisted of the stoichiometric mixture of tetra-/tri-functional epoxies and di-functional hardener molecules and was cured with a step-growth crosslinking algorithm. A hybrid force field (hFF) in which Morse bond function were added in second generation-general Amber Force Field (GAFF2) was used to capture bond breaking of the crosslinked epoxy system under uniaxial deformation. The Morse bond parameters for covalent bonds in the crosslinked backbone were fit to dissociation curves computed by CASPT2/6-311+G**. After the systems in various crosslink densities were obtained and equilibrated, the full length of stress-strain (𝜎-𝜀) curve was produced including initial elastic regime, yielding, plastic flow, strain hardening, and progressive failure. We found that the hFF was effective in studying the dissociation of crosslinked polymers and understanding the failure mechanism. In the results, the hFF delivered the same elastic property obtained from the unmodified force field GAFF. The stress-strain curve, however, began to be distinct in the plastic regime due to broken covalent bonds capable of altering the tensile behavior. Once the stress reached maximum, it progressively decreased until the ultimate failure (𝜎=0). Since hFF employed the existing GAFF functions with including a minimal change of its bond potential, this approach is easier to perform and computationally more efficient for unveiling the fracture behavior of polymer materials at the molecular level than other approaches with reactive force fields. We expect this approach will be utilized to accelerate the material-by-design process for thermosets by incorporate data from molecular models.

Changwoon Jang↗
NASA NTRSDate not supplied

Triple Oxygen Isotope Kinetics of Sulfate From Pyrite Oxidation

Sulfates from low temperature terrestrial and marine environments are out of equilibrium with their oxygen sources. Instead, oxygen isotope compositions of sulfate imply they are dominated by kinetic signatures of oxidative and reductive processes (Killingsworth et al., 2022) that are under-constrained compared to equilibrium effects (Hayles and Killingsworth, 2022). Consequently, the specific role of pyrite oxidation in setting the oxygen isotope composition of sulfate is also under-constrained. This scenario inhibits a more nuanced understanding of small variations in the oxygen isotopes of sulfate and their implications for tracing oxygen sources and sulfur cycle transformations, particularly in low-temperature relatively sulfate-limited freshwater systems such as rivers, lakes, aquifers, and mining-affected environments. To alleviate these knowledge gaps, we conduct pyrite oxidation experiments at time scales spanning minutes to years, analyze the triple oxygen isotope compositions (∆ 17 O and δ 18 O) of sulfate products, and interpret results using molecular modeling. Our preliminary results show isotopic relationships of 1) pyrite-derived sulfate ∆ 17 O reaching above the meteoric water line as its δ 18 O becomes lighter than water, and 2) sulfate ∆ 17 O and δ 18 O extending between water and O 2 . From these results we interpret a kinetic isotope effect between sulfate and water and mixing between sulfate end members containing most of their oxygen atoms from water and from O 2 .

Oxygen isotopes↗
NASA NTRS1981

Cluster adsorption on amorphous and crystalline surfaces - A molecular dynamics study of model Pt on Cu and model Pd on Pt

Molecular dynamics was used to study the structure, dispersion and short-time behavior of ten-atom clusters adsorbed onto amorphous and crystalline substrates, in which the cluster atoms differed from the substrate atoms. Two adatom-substrate model systems were chosen; one, in which the interaction energy between adatom pairs was greater than that between substrate pairs, and the other, in which the reverse was true. At relatively low temperature ranges, increased dispersion of cluster atoms occurred: (a) on the amorphous substrate as compared to the FCC(100) surface, (b) with increasing reduced temperature, and (c) with adatom-substrate interaction energy stronger than adatom-adatom interaction. Two-dimensional clusters (rafts) on the FCC(100) surface displayed migration of edge atoms only, indicating a mechanism for the cluster rotation and shape changes found in experimental studies.

Garofalini, S. H.↗
NASA NTRS1993

Molecular line emission models of Herbig-Haro objects. II - HCO(+) emission

We present time-dependent models of the chemistry and temperature of interstellar molecular gas clumps that are exposed to the radiation from propagating stellar-jet shocks. The X-ray, EUV, and FUV radiation from the shock initiates ion chemistry and also heats the gas in the clumps. Using representative parameters, we show that, on the shock transit time between the clumps, the abundances of the ionized molecular species that are produced in the clumps can exceed the values determined from steady state models by several orders of magnitude. Collisional excitation by the heated gas can lead to measurable line emission from several ionized species; as in previous investigations of X-ray-irradiated molecular gas, we find that electron impacts contribute significantly to this process. We apply these results to the interpretation of the HCO(+) line emission that has already been detected in several Herbig-Haro objects. We demonstrate that this picture provides a natural explanation of the fact that the line intensity typically peaks ahead of the associated shock, as well as of the reported low line-center velocities and narrow line widths. We tabulate several diagnostic line intensities of HCO(+) and other molecular species that may be used to infer the physical conditions in the emitting gas.

Wolfire, Mark G.↗
NASA NTRS1984

A theoretical model for calculation of molecular stopping power

A modified local plasma model is established. The Gordon-Kim's molecular charged density model is employed to obtain a formula to evaluate the stopping power of many useful molecular systems. The stopping power of H2 and He gas was calculated for incident proton energy ranging from 100 keV to 2.5 MeV. The stopping power of O2, N2, and water vapor was also calculated for incident proton energy ranging from 40 keV. to 2.5 MeV. Good agreement with experimental data was obtained. A discussion of molecular effects leading to department from Bragg's rule is presented. The equipartition rule and the effect of nuclear momentum recoiling in stopping power are also discussed.

Xu, Y. J.↗
NASA NTRS1993

The embedded young stars in the Taurus-Auriga molecular cloud. II - Models for scattered light images

We describe NIR imaging observations of embedded young stars in the Taurus-Auriga molecular cloud. We find a large range in J-K and H-K colors for these class I sources. The bluest objects have colors similar to the reddest T Tauri stars in the cloud; redder objects lie slightly above the reddening line for standard ISM dust and have apparent K extinctions of up to 5 mag. Most of these sources also show extended NIR emission on scales of 10-20 arcsec which corresponds to linear sizes of 1500-3000 AU. The NIR colors and nebular morphologies for this sample and the magnitude of linear polarization in several sources suggest scattered light produces most of the NIR emission in these objects. We present modeling results that suggest mass infall rates that agree with predictions for cold clouds and are generally consistent with rates estimated from radiative equilibrium models. For reasonable dust grain parameters, the range of colors and extinctions require flattened density distributions with polar cavities evacuated by bipolar outflows. These results support the idea that infall and outflow occur simultaneously in deeply embedded bipolar outflow sources. The data also indicate fairly large centrifugal radii and large inclinations to the rotational axis for a typical source.

Kenyon, Scott J.↗
DOE OSTI2025

Comparative Performance Evaluation of Large Language Models for Extracting Molecular Interactions and Pathway Knowledge

Understanding the interactions and regulatory relationships among biomolecules is essential for deciphering complex biological systems and elucidating the mechanisms behind diverse biological functions. Traditionally, the collection of such molecular interaction data has relied on expert curation, a process that is both time-consuming and labor-intensive. To address these limitations, this study explores the use of large language models (LLMs) to automate the genome-scale extraction of molecular interaction knowledge. Here, we evaluate the performance of various LLMs on key biological tasks, including the identification of protein-protein interactions, detection of genes associated with pathways influenced by low-dose radiation, and inference of gene regulatory relationships. Our findings demonstrate that larger LLMs tend to perform better, particularly in extracting intricate gene and protein interactions. Despite their strengths, these models face challenges in recognizing functionally diverse gene groups and highly correlated regulatory relationships. Through a comprehensive analysis using established molecular interaction and pathway databases, we show that LLMs possess the potential to identify relevant biomolecules and predict their interactions, offering valuable insights and marking a significant step toward AI-driven biological knowledge discovery.

63 RADIATION, THERMAL, AND OTHER ENVIRON. POLLUTAN↗
NASA NTRS1993

The embedded young stars in the Taurus-Auriga molecular cloud. I - Models for spectral energy distributions

We describe radiative transfer calculations of infalling, dusty envelopes surrounding pre-main-sequence stars and use these models to derive physical properties for a sample of 21 heavily reddened young stars in the Taurus-Auriga molecular cloud. The density distributions needed to match the FIR peaks in the spectral energy distributions of these embedded sources suggest mass infall rates similar to those predicted for simple thermally supported clouds with temperatures about 10 K. Unless the dust opacities are badly in error, our models require substantial departures from spherical symmetry in the envelopes of all sources. These flattened envelopes may be produced by a combination of rotation and cavities excavated by bipolar flows. The rotating infall models of Terebey et al. (1984) models indicate a centrifugal radius of about 70 AU for many objects if rotation is the only important physical effect, and this radius is reasonably consistent with typical estimates for the sizes of circumstellar disks around T Tauri stars.

Kenyon, Scott J.↗
NASA NTRS1975

AESC multinodal free molecular contamination transport model

The film formation effects are examined of self-induced clouds and condensed films of volatile condensible materials (VCMs) which outgas from such sources as paints, coatings, adhesives, and other nonmetallic surfaces of satellites. A semi-empirical theory for the multiple scattering of free neutral molecules from dielectric surfaces which includes the effects of condensation and evaporation is defined and a mathematical model of the process is developed. The formation rate of thin surface films is considered to be the net accumulation of two simultaneous molecular processes; emission (evaporation) and adsorption (condensation). The net formation rate is considered to be dependent upon the temperature of the surface nodes, the mass and temperatures of the gas molecules, and the total pressure of the incident molecular flux. Apparatus and procedures for measuring these parameters are presented.

Zeiner, E. A.↗
DOE OSTI2024

Surfactant-Specific AI-Driven Molecular Design: Integrating Generative Models, Predictive Modeling, and Reinforcement Learning for Tailored Surfactant Synthesis

Molecular design is a critical aspect of various scientific and industrial fields, where the properties of molecules hold significant importance. In this study, a 3-fold methodology design is presented that leverages the power of generative artificial intelligence (AI), predictive modeling, and reinforcement learning to create tailored molecules with desired properties. This model synergistically combines deep learning techniques with Self-Referencing Embedded Strings (SELFIES) molecular representation to build a generative model that generates valid molecules and a graphical neural network model that accurately forecasts molecular properties. The Variational Autoencoder (VAE) coupled with reinforcement learning helps refine molecule generation based on targeted attributes. Data from an experimental study involving surfactants were used to test the framework. A validation of the structural integrity of the molecules generated was conducted, and Tanimoto similarities were used to quantify the similarity and diversity between the original and generated molecular structures. Also, saliency maps for the generated surfactants were produced to identify the features explaining the property values. Lastly, molecular dynamics simulations were used to validate the stability of the generated molecules. The results showed that the proposed framework can effectively produce valid molecules within the set property threshold value.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Mapping TpPa-1 covalent organic framework (COF) molecular interactions in mixed solvents via atomistic modeling and experimental study

Complex solvent environments continue to limit the widespread adoption of organic solvent nanofiltration (OSN) in many chemical industry applications. In this paper we employ a commercially available covalent organic framework (COF), TpPa-1, and force field models to molecularly map separation performance of TpPa-1 membrane in mixed solvents. To minimize time and length scale mismatch between atomistic modeling and experiments, solvent permeance was normalized with water in modeling and experimental results to enable direct comparison. Model outputs, such as organic solvent permeance and solute rejection rate, matched well with filtration results. Since the atomistic models assume that all mass transfer is via through-pore transport, the discrepancies between modeling and experimental results provide insights on the effect of linear polymer defects, adsorption and interstitial mass transfer on polycrystalline COF membrane performance. In sum, force field models can serve as digital twins of COF membranes to simulate separation processes while capturing the effects of COF structure, chemistry, and crystallinity on membrane performance in complex organic solvent environments. Finally, this approach will provide insight into future COF design and synthesis for persisting separation challenges.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1974

Model calculations for diffuse molecular clouds

A steady state isobaric cloud model is developed. The pressure, thermal, electrical, and chemical balance equations are solved simultaneously with a simple one dimensional approximation to the equation of radiative transfer appropriate to diffuse clouds. Cooling is mainly by CII fine structure transitions, and a variety of heating mechanisms are considered. Particular attention is given to the abundance variation of H2. Inhomogeneous density distributions are obtained because of the attenuation of the interstellar UV field and the conversion from atomic to molecular hyrodgen. The effects of changing the model parameters are described and the applicability of the model to OAO-3 observations is discussed. Good qualitative agreement with the fractional H2 abundance determinations has been obtained. The observed kinetic temperatures near 80 K can also be achieved by grain photoelectron heating. The problem of the electron density is solved taking special account of the various hydrogen ions as well as heavier ones.

Glassgold, A. E.↗
NASA NTRS1978

H2 cooling, dissociation, and infrared emission in shocked molecular clouds

Models are presented of interstellar shocks in molecular clouds over ranges of ambient molecular density from 1000 to 10 million per cu cm and shock velocity from 6 to 14 km/s. Estimates of H2-H2 collisional-excitation rates are used to derive the H2 radiative cooling rates from vibrational-rotational quadrupole transitions as a function of n(H2) and temperature. The emissivities integrated through the shock of the strongest infrared lines in the v = 1-0, 2-0, and 2-1 bands of H2. The effectiveness of H2 dissociative cooling is considered for the highest-velocity shocks. The H2 line intensities from such shocks are compared with those produced by the 'competitive' mechanism of UV pumping for two likely driving mechanisms of shocks - wind-driven shells and expanding H II regions.

Shull, J. M.↗
NASA NTRS1983

Molecular contamination math model support

The operation and features of a preprocessor for the Shuttle/Payload Contamination Evaluation Program Version 2) are described. A preliminary preprocessor for SPACE 2 is developed. Further refinements and enhancements of the preprocessor to insure complete user friendly operation, are recommended.

Wells, R.↗
NASA NTRS1990

Energetics of molecular-beam epitaxy models

The removal energies of constituent atoms from various unreconstructed semiconductor surfaces are calculated using a Green function method. An efficient difference-equation approach within the second-neighbor tight-binding model is employed. For a compound AB, binding energies for the A and B atoms on the (111), (-1 -1 -1), (100), and (110) surfaces are calculated. Analyses are made of the energy to remove an atom from the nearly full surface and from the nearly empty surface. Results are presented for Si, GaAs, CdTe, and HgTe; and the surface sublimation energies are found to depend on surface coverage and do not display a simple linear relationship to the number of bonds broken, as is often assumed in modeling growth by MBE.

Krishnamurthy, Srinivasan↗