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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 505 records · Page 28
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

BioPhotovoltaics: New paradigm towards high-efficiency and high-stability cells

In this project, we demonstrated significant progress in the development of Bio-Photovoltaic (BioPV) technology, with a particular focus on the transition from the initial success with Artemisinin (ART) to the development of the E1 compound. This journey began with the exploration of less conformationally restricted analogs of ART, leading to the discovery of E1. The initial success in the first quarter with ART set a precedent for the project, guiding our approach in molecular selection and design. Our computational studies provided a solid rationale for selecting specific biomolecules, with density functional theory calculations revealing the potential of certain molecules to form beneficial interactions with perovskite. This was a crucial step in narrowing down the candidate molecules from a broader selection. Subsequently, our approach involved simplifying these molecules to refine their properties and enhance their performance in bioPV applications. The ART-MAPbI3 films, for example, showcased not only high carrier mobility and hydrophobicity but also a significant increase in PCE. The evolution from ART to E1 was marked by a thorough understanding of molecular interactions and their impact on the material’s performance. This progression, from the complexity of lead candidates to the modeling and testing of simplified compounds, has culminated in the development of next-generation biomolecules with vastly improved properties. The link between E1 and ART, through this enhanced understanding, has been compelling and instrumental in achieving the milestones set forth in our project. The success in material and device performance underscores the importance of fundamental molecular design parameters, pointing towards future potential in the field of bioPV technology.

14 SOLAR ENERGY↗
DOE OSTI2024

Machine Learned Force Field Modeling of Metal Organic Frameworks for CO2 Direct Air Capture

Metal organic frameworks (MOFs) are a large class of porous materials and have garnered significant interest due to their large surface areas and their tunable physical and chemical properties. Numerous prior studies have been performed to screen large databases of this material class for promising DAC sorbent materials. These studies have often relied on classical model potentials. While density functional theory (DFT) calculations have been shown to be very accurate for modeling the interaction of CO2 with MOFs, such calculations are too computationally demanding for statistically significant adsorption predictions. To overcome this barrier, we developed methods for training models to achieve DFT-level accuracy for the forces and energies associated with MOF flexibility and CO2 adsorption using machine learned force fields (MLFFs). These methods were parametrized based on DFT calculations of CO2 in a flexible MOF and used to predict MOF structural properties as well as CO2 adsorption in several MOFs.

Findley, John↗
DOE OSTI2022

Boron adatom adsorption on graphene: A case study in computational chemistry methods for surface interactions

Though weak surface interactions and adsorption can play an important role in plasma processing and materials science, they are not necessarily simple to model. A boron adatom adsorbed on a graphene sheet serves as a case study for how carefully one must select the correct technique from a toolbox of computational chemistry methods. Using a variety of molecular dynamics potentials and density functional theory functionals, we evaluate the adsorption energy, investigate barriers to adsorption and migration, calculate corresponding reaction rates, and show that a surprisingly high level of theory may be necessary to verify that the system is described correctly.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Review of recent WEC-Sim (v6.1) advanced features

WEC-Sim (Wave Energy Converter SIMulator) is an opensource software for modeling the motions, loads and power generation of wave energy converters. WEC-Sim performs simulations in the time domain using hydrodynamic coefficients calculated by boundary element method (BEM) frequency-domain potential flow solvers such as WAMIT, NEMOH, Capytaine, or Ansys AQWA. WEC-Sim development is ongoing, including various features, applications, and example cases used to demonstrate potential use-cases to meet the needs of the growing marine energy industry. Through input from a broad user base and an extensive team of developers and collaborators, new features of WEC-Sim are developed to expand the software’s use cases and improve overall functionality. Three new WEC-Sim features highlighted in this paper include updating WEC-Sim to be compatible with MoorDyn Version 2, incorporation of second order excitation loads (quadratic transfer functions) and allowing for dynamically changing hydrodynamics.

13 HYDRO ENERGY↗
NASA NTRS1972

Requirements for a marine geoid compatible with geoid deducible from satellite altimetry

Theory deficiencies, data, and potential computational procedures that make the physical determination of the ocean geoid with true scale, shape, and absolute orientation of an elusive target are outlined. Satellite altimetry potential, in combination with adequate ground support and sea truth to resolve accurate global marine geoid and other peripheral benefits associated with ocean physics, are stated. Results are given in tabular form.

Fubara, D. M. J.↗
NASA NTRS1973

Processing for spaceborne synthetic aperture radar imagery

The data handling and processing in using synthetic aperture radar as a satellite-borne earth resources remote sensor is considered. The discussion covers the nature of the problem, the theory, both conventional and potential advanced processing techniques, and a complete computer simulation. It is shown that digital processing is a real possibility and suggests some future directions for research.

Lybanon, M.↗
NASA NTRS1974

Subsonic and supersonic indicial aerodynamics and aerodynamic transfer function for complex configurations

A general theory for indicial-potential-compressible aerodynamics around complex configurations is presented. The motion is assumed to consist of constant subsonic or supersonic speed (steady state) and small perturbations around the steady state. Using the finite-element method to discretize the space problem, a set of differential-difference equations in time relating the potential to its normal derivative on the surface of the body was obtained. The aerodynamics transfer function was derived by using standard method of operational calculus.

Morino, L.↗
NASA NTRS1978

Measurement of the time-temperature dependent dynamic mechanical properties of boron/aluminum composites

A relatively simple flexural vibration test is developed for accurate measurement of the low-strain dynamic modulus and damping capacity of B/Al composite bar specimens from -200 C to over 500 C. The specimens are prepared from 8-ply unidirectional panels containing 50 volume percent fibers composed of 203-micron commercial boron-on-tungsten fibers. The basic test technique consists of the forced flexural vibration of the composite bar specimens at their two lowest free-free symmetrical resonant modes in a high-vacuum cryostat furnace. Specimen damping is determined from oscilloscope photographs of the free decay obtained after simultaneously removing the resonant drive signal and grounding the vibration-drive electrode. The availability of time-temperature dynamic data coupled with the predictive accuracy of composite theory suggests a future potential for using such data in examining environmental effects on composite macrostructure and microstructure.

Dicarlo, J. A.↗
NASA NTRS1978

Modified lattice-statics approach to dislocation calculations. II - Application

The atomic structure of a screw dislocation core of the 110 line type in aluminum is calculated by the modified lattice-statics method developed in the preceding paper. The method includes anharmonic as well as harmonic forces and permits relaxation of the atoms in all three dimensions. All forces used in the present calculations were derived from a first-principles interatomic pair potential obtained via pseudopotential theory. Several significant differences from the ordinary lattice statics results are noted, including the displacement field, Peierl's energy barrier, and the equilibrium core-center location.

Esterling, D. M.↗
NASA NTRS1978

Solid-liquid phase transition in argon

Starting from the Lennard-Jones interatomic potential, a modified cell theory has been used to describe the solid-liquid phase transition in argon. The cell-size variations may be evaluated by a self-consistent condition. With the inclusion of cell-size variations, the transition temperature, the solid and liquid densities, and the liquid-phase radial-distribution functions have been calculated. These ab initio results are in satisfactory agreement with molecular-dynamics calculations as well as experimental data on argon.

Tsang, T.↗
NASA NTRS1980

Modal identities for elastic bodies, with application to vehicle dynamics and control

It is a standard procedure to analyze a flexible vehicle in terms of its vibration frequencies and mode shapes. However, the entire mode shape is not needed per se, but two integrals of the mode shape, pi and hi, which correspond to the momentum and angular momentum in Mode i. Together with the natural frequencies omega-i, these modal parameters satisfy several important identities, 25 of which are derived in this paper. Expansions in terms of both constrained and unconstrained modes are considered. A simple illustrative example is included. The paper concludes with some remarks on the theoretical and practical utility of these results, and several potential extensions to the theory are suggested.

Hughes, P. C.↗
NASA NTRS1980

A solution of one dimensional Fredholm integral equations of the second kind

Fredholm integral equations of the second kind of the one dimension are numerically solved. It is proven that the numerical solution converges to the exact solution of the integral equation. This is shown for periodic kernels and then extended to nonperiodic kernels. This development helps delineate a basic theory which has the potential of solving very complex problems.

Gabrielsen, R. E.↗
NASA NTRS1980

A model of plant canopy polarization

A model for the amount of linearly polarized light reflected by the shiny leaves of grain crops is based on the morphological and phenological characteristics of the plant canopy and upon the Fresnel equations which describe the light reflection process at the smooth boundary separating two dielectrics. The theory used demonstrates that, potentially, measurements of the linearly polarized light from a crop canopy may be used as an additional feature to discriminate between crops such as wheat and barley, two crops which are so spectrally similar that they are misclassified with unacceptable frequency. Examination of the model suggests that, potentially, satellite polarization measurements may be used to monitor crop development stage, leaf water content, leaf area index, hail damage, and certain plant diseases. The information content of these measurements is needed to evaluate the proposed polarization sensor for the satellite-borne multispectral resource sampler.

Vanderbilt, V. C.↗
NASA NTRS1983

Rate processes in gas phase

Reaction-rate theory and experiment are given a critical review from the engineers' point of view. Rates of heavy-particle, collision-induced reaction in gas phase are formulated in terms of the cross sections and activation energies for reaction. The effect of cross section function shape and of excited state contributions to reaction both cause the slope of Arrhenius plots to differ from the true activation energy, except at low temperature. The master equations for chemically reacting gases are introduced, and dissociation and ionization reactions are shown to proceed primarily from excited states about kT from the dissociation or ionization limit. Collision-induced vibration, vibration-rotation, and pure rotation transitions are treated, including three-dimensional effects and conservation of energy, which have usually been ignored. The quantum theory of transitions at potential surface crossing is derived, and results are found to be in fair agreement with experiment in spite of some questionable approximations involved.

Hansen, C. F.↗
NASA NTRS1983

Abrasion cross sections for Ne-20 projectiles at 2.1 GeV/nucleon

Utilizing eikonal scattering theory, an optical model potential approximation to the exact nucleus-nucleus multiple scattering series is used in an abrasion-ablation collision formalism to predict abrasion cross sections for relativistic Ne-20 projectile nuclei. Excellent agreement with recent experimental abrasion results is obtained. The sensitivity of the abrasion predictions to Pauli exclusion principle correlation effects and to the assumed shape of the nuclear single-particle density distribution is also demonstrated.

Townsend, L. W.↗
NASA NTRS1983

Interpretation of synthetic aperture radar measurements of ocean currents

Synthetic Aperture Radar (SAR) experiments have been performed over the last few years to measure ocean currents inferred from shifts in the Doppler spectral peak. Interpretations of aircraft SAR measurements, when compared with limited surface values, tend to underestimate the currents by about 25%. A theory is developed that modifies the classical Doppler expression showing that the radar measurements are dependent on the radar processor (system) bandwidth and the received signal bandwidth. Measured bandwidths give a correction that increases the inferred current values by about 25%, bringing the measurements into good agreement. This new correction lends credence to the theory and increases the potential for application of SAR systems to future ocean current measurements. SAR measurements should include the determination of processor and signal bandwidths such that this correction can be applied.

Rufenach, C. L.↗
NASA NTRS1984

Development and application of an analysis of axisymmetric body effects on helicopter rotor aerodynamics using modified slender body theory

A computationally efficient body analysis designed to couple with a comprehensive helicopter analysis is developed in order to calculate the body-induced aerodynamic effects on rotor performance and loads. A modified slender body theory is used as the body model. With the objective of demonstrating the accuracy, efficiency, and application of the method, the analysis at this stage is restricted to axisymmetric bodies at zero angle of attack. By comparing with results from an exact analysis for simple body shapes, it is found that the modified slender body theory provides an accurate potential flow solution for moderately thick bodies, with only a 10%-20% increase in computational effort over that of an isolated rotor analysis. The computational ease of this method provides a means for routine assessment of body-induced effects on a rotor. Results are given for several configurations that typify those being used in the Ames 40- by 80-Foot Wind Tunnel and in the rotor-body aerodynamic interference tests being conducted at Ames. A rotor-hybrid airship configuration is also analyzed.

Yamauchi, G.↗