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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 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Competitive docking model for prediction of the human nicotinic acetylcholine receptor α7 binding of tobacco constituents

The detrimental health effects associated with tobacco use constitute a major public health concern. The addiction associated with nicotine found in tobacco products has led to difficulty in quitting among users. Nicotinic acetylcholine receptors (nAChRs) are the targets of nicotine and are responsible for addiction to tobacco products. However, it is unknown if the other >8000 tobacco constituents are addictive. Since it is time-consuming and costly to experimentally assess addictive potential of such larger number of chemicals, computationally predicting human nAChRs binding is important for in silico evaluation of addiction potential of tobacco constituents and needs structures of human nAChRs. Therefore, we constructed three dimensional structures of the ligand binding domain of human nAChR α7 subtype and then developed a predictive model based on the constructed structures to predict human nAChR α7 binding activity of tobacco constituents. The predictive model correctly predicted 11 out of 12 test compounds to be binders of nAChR α7. The model is a useful tool for high-throughput screening of potential addictive tobacco constituents. These results could inform regulatory science research by providing a new validated predictive tool using cutting-edge computational methodology to high throughput screen tobacco additives and constituents for their binding interaction with the human α7 nicotinic receptor. The tool represents a prediction model capable of screening thousands of chemicals found in tobacco products for addiction potential, which improves the understanding of the potential effects of additives.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2017

Structures and transitions in tungsten grain boundaries

The objective of this study is to develop a computational methodology to predict structure, energies of tungsten grain boundaries as a function of misorientation and inclination. The energies and the mobilities are the necessary input for thermomechanical model of recrystallization of tungsten for magnetic fusion applications being developed by the Marian Group at UCLA.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Structures and Transitions in BCC Tungsten Grain Boundaries and Their Role in the Absorption of Point Deffects

The objective of this study is to apply a new computational methodology to predict structure and energies of many tungsten grain boundaries, to inform the search for the high-temperature grain boundary phases. Grain boundary properties are needed for thermomechanical model of recrystallization of tungsten for magnetic fusion applications being developed by the Marian Group at UCLA.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Characterization of Disconnection Content Associated with Grain Boundary Motion in Tungsten

The objective of this study is to develop a new computational methodology to predict the motion of grain boundaries in tungsten associated with recrystallization. This approach accounts recently discovered high-temperature grain boundary phases in tungsten and other metals and alloys. This paper reports the initial work in the project that developed a novel technique for molecular dynamics to characterize disconnections, dislocation-like defects in grain boundaries that mediate grain boundary motion. Grain boundary properties are needed for a thermomechanical model of recrystallization of tungsten for magnetic fusion applications.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Phase-Field Modeling of Materials Interfaces and Nanostructures

Nanostructured materials offer unique properties for a wide range of energy applications. Among various known processing methods, liquid metal dealloying (LMD)—the selective dissolution of a base alloy element into a metallic melt—has emerged as a powerful technique to produce a new class of nano-/meso-scale open porous and bicontinuous composite structures with ultra-high interfacial area. LMD has recently been complemented by the advent of vapor phase dealloying (VPD), a novel technique that exploits the selective evaporation of one element from a parent alloy containing elements with very different vapor pressures, thereby enabling to fabricate open nanoporous structures of various elements from less-noble metals to inorganic elements regardless of their chemical activity without requiring high LMD temperatures and chemical etching. Together LMD and VPD have greatly expanded the scope of dealloying techniques, limited by traditional electrochemical means to noble metals, and boosted the design of new functional and structural materials that combine a wide variety of elements. Topologically-connected open porous structures with ultra-high surface area allow mass transport within the structure while preserving structural integrity, enabling them to serve as catalysts, fuel cells, supercapacitors, or high-capacity battery materials. Bicontinuous composite structures in turn can display high strength and high ductility or superior radiation-damage resistance due to the ultra-high interface area between interpenetrating solid phases. This research program makes use of state-of-the-art computational methods to understand at a basic level the self-organizing dealloying process with main focus on dealloying kinetics and interfacial pattern formation at the dealloying front controlling initial structure size, topology, and phase compositions. Phase-field simulation studies of LMD focus on solid solutions, line compounds, and intermetallic systems that can form ternary composites by nucleation and growth of a new phase. Studies of VPD employ phase-field modeling and a hybrid method combining a kinetic Monte Carlo (KMC) model of evaporation and surface diffusion with molecular dynamics for vapor-phase transport inside nanopores. Simulations explore mechanisms of interface- and diffusion-controlled dealloying kinetics, both observed in VPD but not fundamentally understood. In addition, our newly developed multi-physics phase-field approach of large-volume-change phase transformations is being used to model novel 3D anode geometries based on dealloyed nanoporous structures including novel sandwiched graphene/Si/silica for highrate Li ion battery. Those studies are aimed at elucidating geometric design principles that improve mechanical stability. We expect this research to enhance the capability to tailor nano-/mesoscale structures for a wide range of energy-related materials applications and to yield further advances in computational methodologies that benefit a broad materials research community.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2023

Neutronics Calculations for EBR-II Run 137E

Neutronics calculations were performed for EBR-II Run 137E using MC2 -3/TWODANT, DIF3D, and PERSENT codes. Parameters required for system safety analysis such as the reactivity feedback coefficients and core power distribution were evaluated. The detailed results are provided in the accompanying Excel spreadsheet Run_137E_Neutronics_Results.xls. This report describes the core model of EBR-II at the beginning of Run 137E, the computation methodology, and how to interpret the results listed in the Excel spreadsheet.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2023

Monte Carlo Analyses of the FOEHN Experiment

The FOEHN critical experiment, which has been carried out at Cadarache (France) in the reactor EOLE in the early 70s, was designed to verify RHF design analyses. This study focuses on the impact of the FOEHN experiment uncertainties on the calculation of the energy deposition. The latter has been obtained by the Monte Carlo codes Serpent and MCNP. In the calculation of the energy deposition, the first code relies on KERMA factors whereas the latter code relies on Q-values. The two Monte Carlo codes share the same geometry and material specifications. In addition to the design and experiment parameters uncertainties, nuclear data also impacts the calculation of the energy deposition. In this study, the MCNP simulations use three different nuclear data library sets: ENDF/B versions VII.0, VII.1, and VIII.0. Finally, the ksens card of MCNP, using perturbation theory, has been used to identify the cross sections and isotopes with largest impact on the effective multiplication factor. By showing that the use of different software and computational methodologies and design parameters uncertainties do not significantly impact the core power distribution, this work demonstrate the appropriateness of the tools and methods employed for the conversion of involute-plate reactors.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Revolutionizing Materials Design: The Intersection of Quantum Mechanics and Data Modeling

The field of materials design is currently experiencing a notable evolution, driven by the convergence of sophisticated computational methodologies based on first principles and data-driven modeling approaches. I will review our recent endeavors employing AI/ML to expedite first-principles simulations and mitigate traditional methods' temporal and spatial limitations. Central to our efforts is developing and utilizing ML interatomic potentials (MLPs) across a diverse spectrum of materials. We show that MLPs serve as invaluable tools for navigating the complexities of the simulations, such as understanding the behavior of MgO at extreme environments of ~1 terapascal and temperatures >10,000 Kelvin. Moreover, we show that MLPs can provide precise details of the intricate dynamics governing the oxidation processes of binary alloy systems due to the competition between surface segregation and reconstruction tendencies. In summation, advancements in MLPs open the door to fresh possibilities in material modeling and, ultimately, discovery.

Saidi, Wissam↗
DOE OSTI2021

Shedding Light on Primary Donors in Photosynthetic Reaction Centers

Chlorophylls (Chl)s exist in a variety of flavors and are ubiquitous in both the energy and electron transfer processes of photosynthesis. The functions they perform often occur on the ultrafast (fs–ns) time scale and until recently, these have been difficult to measure in real time. Further, the complexity of the binding pockets and the resulting protein-matrix effects that alter the respective electronic properties have rendered theoretical modeling of these states difficult. Recent advances in experimental methodology, computational modeling, and emergence of new reaction center (RC) structures have renewed interest in these processes and allowed researchers to elucidate previously ambiguous functions of Chls and related pheophytins. This is complemented by a wealth of experimental data obtained from decades of prior research. Studying the electronic properties of Chl molecules has advanced our understanding of both the nature of the primary charge separation and subsequent electron transfer processes of RCs. In this review, we examine the structures of primary electron donors in Type I and Type II RCs in relation to the vast body of spectroscopic research that has been performed on them to date. Further, we present density functional theory calculations on each oxidized primary donor to study both their electronic properties and our ability to model experimental spectroscopic data. This allows us to directly compare the electronic properties of hetero- and homodimeric RCs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1985

Energy efficient transport technology: Program summary and bibliography

The Energy Efficient Transport (EET) Program began in 1976 as an element of the NASA Aircraft Energy Efficiency (ACEE) Program. The EET Program and the results of various applications of advanced aerodynamics and active controls technology (ACT) as applicable to future subsonic transport aircraft are discussed. Advanced aerodynamics research areas included high aspect ratio supercritical wings, winglets, advanced high lift devices, natural laminar flow airfoils, hybrid laminar flow control, nacelle aerodynamic and inertial loads, propulsion/airframe integration (e.g., long duct nacelles) and wing and empennage surface coatings. In depth analytical/trade studies, numerous wind tunnel tests, and several flight tests were conducted. Improved computational methodology was also developed. The active control functions considered were maneuver load control, gust load alleviation, flutter mode control, angle of attack limiting, and pitch augmented stability. Current and advanced active control laws were synthesized and alternative control system architectures were developed and analyzed. Integrated application and fly by wire implementation of the active control functions were design requirements in one major subprogram. Additional EET research included interdisciplinary technology applications, integrated energy management, handling qualities investigations, reliability calculations, and economic evaluations related to fuel savings and cost of ownership of the selected improvements.

Middleton, D. B.↗
NASA NTRS1984

Rotary-wing aerodynamics. Volume 1 - Basic theories of rotor aerodynamics (With application to helicopters). Volume 2 Performance prediction of helicopters (2nd revised and enlarged edition)

Basic theories of rotor aerodynamics are presented and applied to the performance prediction of helicopters. The very simple physicomathematical model of the rotor offered by momentum theory is addressed first, followed by the combined blade-element and momentum theory. Vortex theory is discussed, and a rotor blade is modeled by means of a vortex filament or vorticity surface. Considerations of airfoil sections suitable for rotors are examined. Detailed performance techniques for a single-rotor helicopter in hover, vertical ascent, and forward flight are described, and winged and tandem-rotor helicopter performance calculations are presented as extensions and modifications of single-rotor methodology. Computer data based on the vortex theory are compared with approximate results obtained from the simplified momentum theory and the blade element solution.

Stepniewski, W. Z.↗
NASA NTRS1987

Design of Fiber Composites for Structural Durability

Hygrothermomechanical effects analyzed by computers. Computational methodology developed and available at NASA Lewis Research Center to design and analyze fiber-composite structures subjected to complex hygrothermomechanical environments. Includes composite mechanics and advanced finited-element structural-analysis methods. Methodology applied to such problems as progressive fracture of composite material, design of composite material for cycle fatigue combined with hot and wet conditions, and general composite-laminate configurations.

Chamis, Christos C.↗
NASA NTRS1987

Comparison of measured temperatures, thermal stresses and creep residues with predictions on a built-up titanium structure

Temperature, thermal stresses, and residual creep stresses were studied by comparing laboratory values measured on a built-up titanium structure with values calculated from finite-element models. Several such models were used to examine the relationship between computational thermal stresses and thermal stresses measured on a built-up structure. Element suitability, element density, and computational temperature discrepancies were studied to determine their impact on measured and calculated thermal stress. The optimum number of elements is established from a balance between element density and suitable safety margins, such that the answer is acceptably safe yet is economical from a computational viewpoint. It is noted that situations exist where relatively small excursions of calculated temperatures from measured values result in far more than proportional increases in thermal stress values. Measured residual stresses due to creep significantly exceeded the values computed by the piecewise linear elastic strain analogy approach. The most important element in the computation is the correct definition of the creep law. Computational methodology advances in predicting residual stresses due to creep require significantly more viscoelastic material characterization.

Jenkins, Jerald M.↗
NASA NTRS1987

Nonlinear/linear unified thermal stress formulations - Transfinite element approach

A new unified computational approach for applicability to nonlinear/linear thermal-structural problems is presented. Basic concepts of the approach including applicability to nonlinear and linear thermal structural mechanics are first described via general formulations. Therein, the approach is demonstrated for thermal stress and thermal-structural dynamic applications. The proposed transfinite element approach focuses on providing a viable hybrid computational methodology by combining the modeling versatility of contemporary finite element schemes in conjunction with transform techniques and the classical Bubnov-Galerkin schemes. Comparative samples of numerical test cases highlight the capabilities of the proposed concepts.

Tamma, Kumar K.↗
NASA NTRS1989

Numerical and experimental analysis of a thin liquid film on a rotating disk related to development of a spacecraft absorption cooling system

The numerical and experimental analysis of a thin liquid film on a rotating and a stationary disk related to the development of an absorber unit for a high capacity spacecraft absorption cooling system, is described. The creation of artificial gravity by the use of a centrifugal field was focused upon in this report. Areas covered include: (1) One-dimensional computation of thin liquid film flows; (2) Experimental measurement of film height and visualization of flow; (3) Two-dimensional computation of the free surface flow of a thin liquid film using a pressure optimization method; (4) Computation of heat transfer in two-dimensional thin film flow; (5) Development of a new computational methodology for the free surface flows using a permeable wall; (6) Analysis of fluid flow and heat transfer in a thin film in the presence and absence of gravity; and (7) Comparison of theoretical prediction and experimental data. The basic phenomena related to fluid flow and heat transfer on rotating systems reported here can also be applied to other areas of space systems.

Faghri, Amir↗
NASA NTRS1989

Computational simulation of damping in composite structures

A computational methodology is developed for the prediction of passive damping in composite structures. The method involves multiple levels of damping modeling by integrating micromechanics, laminate, and structural damping theories. The effects of temperature and moisture on structural damping are included. The simulation of damping in the structural level is accomplished with finite-element discretization. Applications are performed on graphite/epoxy composite beams, plates, and shells to illustrate the methodology. Additional parametric studies demonstrate the variation of structural modal damping with respect to ply angles, fiber volume ratio, and temperature.

Saravanos, D. A.↗
NASA NTRS1991

Monte Carlo simulation of the radiant field produced by a multiple-lamp quartz heating system

A method is developed for predicting the radiant heat flux distribution produced by a reflected bank of tungsten-filament tubular-quartz radiant heaters. The method is correlated with experimental results from two cases, one consisting of a single lamp and a flat reflector and the other consisting of a single lamp and a parabolic reflector. The simulation methodology, computer implementation, and experimental procedures are discussed. Analytical refinements necessary for comparison with experiment are discussed and applied to a multilamp, common reflector heating system.

Turner, Travis L.↗
NASA NTRS1991

Studies of electron collisions with polyatomic molecules using distributed-memory parallel computers

Elastic electron scattering cross sections from 5-30 eV are reported for the molecules C2H4, C2H6, C3H8, Si2H6, and GeH4, obtained using an implementation of the Schwinger multichannel method for distributed-memory parallel computer architectures. These results, obtained within the static-exchange approximation, are in generally good agreement with the available experimental data. These calculations demonstrate the potential of highly parallel computation in the study of collisions between low-energy electrons and polyatomic gases. The computational methodology discussed is also directly applicable to the calculation of elastic cross sections at higher levels of approximation (target polarization) and of electronic excitation cross sections.

Winstead, C.↗