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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 613 records · Page 34
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Atomistic modelling of scattering data in the Collaborative Computational Project for Small Angle Scattering (CCP-SAS)

The capabilities of current computer simulations provide a unique opportunity to model small-angle scattering (SAS) data at the atomistic level, and to include other structural constraints ranging from molecular and atomistic energetics to crystallography, electron microscopy and NMR. This extends the capabilities of solution scattering and provides deeper insights into the physics and chemistry of the systems studied. Realizing this potential, however, requires integrating the experimental data with a new generation of modelling software. To achieve this, the CCP-SAS collaboration (http://www.ccpsas.org/) is developing open-source, high-throughput and user-friendly software for the atomistic and coarse-grained molecular modelling of scattering data. Robust state-of-the-art molecular simulation engines and molecular dynamics and Monte Carlo force fields provide constraints to the solution structure inferred from the small-angle scattering data, which incorporates the known physical chemistry of the system. The implementation of this software suite involves a tiered approach in which GenApp provides the deployment infrastructure for running applications on both standard and high-performance computing hardware, and SASSIE provides a workflow framework into which modules can be plugged to prepare structures, carry out simulations, calculate theoretical scattering data and compare results with experimental data. GenApp produces the accessible web-based front end termed SASSIE-web , and GenApp and SASSIE also make community SAS codes available. Applications are illustrated by case studies: (i) inter-domain flexibility in two- to six-domain proteins as exemplified by HIV-1 Gag, MASP and ubiquitin; (ii) the hinge conformation in human IgG2 and IgA1 antibodies; (iii) the complex formed between a hexameric protein Hfq and mRNA; and (iv) synthetic `bottlebrush' polymers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2001

Silicon Nitride Plates for Turbine Blade Application: FEA and NDE Assessment

Engine manufacturers are continually attempting to improve the performance and the overall efficiency of internal combustion engines. The thermal efficiency is typically improved by raising the operating temperature of essential engine components in the combustion area. This reduces the heat loss to a cooling system and allows a greater portion of the heat to be used for propulsion. Further improvements can be achieved by diverting part of the air from the compressor, which would have been used in the combustor for combustion purposes, into the turbine components. Such a process is called active cooling. Increasing the operating temperature, decreasing the cooling air, or both can improve the efficiency of the engine. Furthermore, lightweight, strong, tough hightemperature materials are required to complement efficiency improvement for nextgeneration gas turbine engines that can operate with minimum cooling. Because of their low-density, high-temperature strength, and thermal conductivity, ceramics are being investigated as potential materials for replacing ordinary metals that are currently used for engine hot section components. Ceramic structures can withstand higher operating temperatures and other harsh environmental factors. In addition, their low densities relative to metals helps condense component mass (ref. 1). The objectives of this program at the NASA Glenn Research Center are to develop manufacturing technology, a thermal barrier coating/environmental barrier coating (TBC/EBC), and an analytical modeling capability to predict thermomechanical stresses, and to do minimal burner rig tests of silicon nitride (Si3N4) and SiC/SiC turbine nozzle vanes under simulated engine conditions. Furthermore, and in support of the latter objectives, an optimization exercise using finite element analysis and nondestructive evaluation (NDE) was carried out to characterize and evaluate silicon nitride plates with cooling channels.

Abdul-Aziz, Ali↗
NASA NTRS1981

Ceramic applications in turbine engines

Development testing activities on the 1900 F-configuration ceramic parts were completed, 2070 F-configuration ceramic component rig and engine testing was initiated, and the conceptual design for the 2265 F-configuration engine was identified. Fabrication of the 2070 F-configuration ceramic parts continued, along with burner rig development testing of the 2070 F-configuration metal combustor in preparation for 1132 C (2070 F) qualification test conditions. Shakedown testing of the hot engine simulator (HES) rig was also completed in preparation for testing of a spin rig-qualified ceramic-bladed rotor assembly at 1132 C (2070 F) test conditions. Concurrently, ceramics from new sources and alternate materials continued to be evaluated, and fabrication of 2070 F-configuration ceramic component from these new sources continued. Cold spin testing of the critical 2070 F-configuration blade continued in the spin test rig to qualify a set of ceramic blades at 117% engine speed for the gasifier turbine rotor. Rig testing of the ceramic-bladed gasifier turbine rotor assembly at 108% engine speed was also performed, which resulted in the failure of one blade. The new three-piece hot seal with the nickel oxide/calcium fluoride wearface composition was qualified in the regenerator rig and introduced to engine operation wiwth marginal success.

Byrd, J. A.↗
NASA NTRS2004

Durability and Design Issues of Thermal/environmental Barrier Coatings on Sic/sic Ceramic Matrix Composites Under 1650 C Test Conditions

Ceramic thermal/environmental barrier coatings for SiC-based ceramics will play an increasingly important role in future gas turbine engines because of their ability to effectively protect the engine components and further raise engine temperatures. However, the coating durability remains a major concern with the ever-increasing temperature requirements. Currently, advanced T/EBC systems, which typically include a high temperature capable zirconia- (or hahia-) based oxide top coat (thermal barrier) on a less temperature capable mullite/barium-strontium-aluminosilicate (BSAS)/Si inner coat (environmental barrier), are being developed and tested for higher temperature capability Sic combustor applications. In this paper, durability of several thermal/environmental barrier coating systems on SiC/SiC ceramic matrix composites was investigated under laser simulated engine thermal gradient cyclic, and 1650 C (3000 F) test conditions. The coating cracking and delamination processes were monitored and evaluated. The effects of temperature gradients and coating configurations on the ceramic coating crack initiation and propagation were analyzed using finite element analysis (FEA) models based on the observed failure mechanisms, in conjunction with mechanical testing results. The environmental effects on the coating durability will be discussed. The coating design approach will also be presented.

Zhu, Dong-Ming↗
DOE OSTI2024

Materials genome innovation for computational software (magics) center

Functional layered material (LM) architectures will dominate nanomaterials science in this century. We have developed theory, modeling, simulation, and software and data tools that enhance understanding and AI guide synthesis, enable characterization of complex structures, and improve capabilities in the predictive design and growth of LMs. Research at the Center has focused on: Computational synthesis and characterization: AI guided synthesis and experimental synthesis of stacked LMs with tailored properties via optimized chemical vapor deposition (CVD) growth and liquid-phase exfoliation; study defects, edges, grain boundaries, wrinkling of atomic layers and their effects on chemical, mechanical, electrical, and optical properties. Far-from-equilibrium processes: Joint experimental and simulation based probe of electronic processes with NAQMD and ultrafast X-ray free-electron laser (XFEL) and ultrafast electron diffraction (UED) facilities at Stanford. Experimentally validate NAQMD by ultrafast electron diffraction and X-ray spectroscopy studies of structural and excited state dynamics, shape fluctuations, and phonon dynamics. Scalable software: Simulation engines for desktop-to-exascale platforms using low-overhead, linear-scaling QMD algorithms; divide-conquer-recombine NAQMD with electronic excitations; extended-Lagrangian reactive molecular dynamics (RMD), machine learning (ML) based neural-network quantum molecular dynamics (NNQMD), and super-state accelerated molecular dynamics (AMD) and kinetic Monte Carlo codes; thermal and electrical transport software; and design 3D architectures of LMs with desired functionality using scalable software. Distribution of software and data, and training: Software and simulation-experimental data generated within the Center are distributed to the materials science community via Berkeley Materials Project (MP) framework. We have also organized three workshops for software distribution and training at USC (Nov. 2017, Mar. 2018) and Gaithersburg, MD (Nov. 2018) to train researchers, with the last one in focused on underrepresented groups, in collaboration with Howard University which is one of the largest HBCUs. The Center supported a total of 46 personnel and 6 undergraduate students. These include 14 faculty, 11 postdoctoral research associates, 20 graduate research assistants, and mentored 6 undergraduate students. This resulted in the publications of 63 research papers that include 46 publications on Reactive and Quantum Dynamics Simulations, 13 publications on Machine Learning for Quantum Materials, and 4 publications on Quantum Computing.

2D Materials↗
NASA NTRS1978

Evaluation of Cyclic Behavior of Aircraft Turbine Disk Alloys

An evaluation of the cyclic behavior of three aircraft engine turbine disk materials was conducted to compare their relative crack initiation and crack propagation resistance. The disk alloys investigated were Inconel 718, hot isostatically pressed and forged powder metallurgy Rene '95, and as-hot-isostatically pressed Rene '95. The objective was to compare the hot isostatically pressed powder metallurgy alloy forms with conventionally processed superalloys as represented by Inconel 718. Cyclic behavior was evaluated at 650 C both under continuously cycling and a fifteen minute tensile hold time cycle to simulate engine conditions. Analysis of the test data were made to evaluate the strain range partitioning and energy exhaustion concepts for predicting hold time effects on low cycle fatigue.

Shahani, V.↗
DOE OSTI2017

Benefits of digitalizing and employing simulation to increase plant system performance and ensure compliance with technical specifications - 109

The essential services water system in a BWR nuclear power plant was affected by corrosion, soiling and blockages due to ageing. Those episodes affected safety margins hindering the Technical Specifications compliance during periodic system testing. Tecnatom designed, implemented and tested a design modification for the on-line monitoring of this system by integrating it in the existing Digital Control System (DCS). Key system parameters were acquired in real time to be displayed in the Human System Interface, used in performing calculations and stored their historical evolution. The objective was to optimize monitoring and surveillance of the essential service water system. Furthermore, Tecnatom developed an engineering simulator ('What if' simulator) consisting of a hydraulic model of the system. This simulator takes as inputs each heat exchanger performance parameters from the plant DCS, allows the user to change the essential services water system configuration (valves position, UHS level...) and calculates theoretical process values predicting the system real behavior. In a second stage, more system instruments were wired to the DCS for Technical Specifications compliance automatic surveillance regarding opening and closing times of system valves. Operating experience shows important benefits after the digitalization. It enhances on-line information of system operation and automates calculation of load loss factor of each heat exchanger. It eases the evaluation of blockages and soiling in the system allowing optimization of cleaning proceedings. System Surveillance Requirements and Test Requirements reports have been automated optimizing the operation workload. The simulator use enables to identify optimal system configuration increasing safety margins of the system and ensuring Technical Specifications fulfillment. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
NASA NTRS1978

Experimental investigation of a 0.15-scale model of an underfuselage normal-shock inlet

A 0.15 scale model of an underfuselage inlet designed for a single-engine fighter airplane was tested. The inlet was a fixed-geometry, normal-shock configuration designed to operate at flight speeds up to Mach 2.0. Peformance data for the basic inlet and several configuration variations are presented as a function of angle of attack, angle of sideslip, and airflow in the 0.6 to 2.0 Mach number range. The configuration variations included boundary-layer diverter height, cowl and splitter-plate modifications, and inlet bleed system variations. Flow-field characteristics at the simulated engine face, at the inlet throat, at the splitter-plate leading edge, and forward of the inlet are presented. The pressure recovery of the inlet is approximately equal to the product of theoretical normal-shock and duct pressure recoverable at cruise angle of attack. Very good performance at high angle of attack was obtained. Pressure distortion and turbulence at the engine face were low, and the inlet remained stable at all engine airflows over the flight maneuver envelope of the aircraft for which the inlet was designed.

Leamer, P. C.↗
DOE OSTI2021

Pyrolysis of bio-derived dioxolane fuels: A ReaxFF molecular dynamics study

Alkyl-substituted 1,3-dioxolanes, including 4,5-dimethyl-2-pentan-3-yl-1,3-dioxolane (Fuel 1), 4,5-dimethyl-2-pentyl-1,3-dioxolane (Fuel 2), and 2-(heptan-3-yl)-4,5-dimethyl-1,3-dioxolane (Fuel 3), have been recently suggested as potential biodiesels. In this paper, we investigate the initial pyrolysis of the alkyl-substituted 1,3-dioxolanes at high temperatures using ReaxFF molecular dynamics (MD) simulations. We analyze the decomposition rate, reaction mechanism, and product distribution in the pyrolysis of the three alkyl 1,3-dioxlanes. The three fuels primarily decompose to 4,5-dimethyl-1,3-dioxolane radical and hydrocarbons derived from the alkyl side-chains. The further decomposition of 4,5-dimethyl-1,3-dioxolane radical primarily leads to 2-C 4 H 8 and CO 2 within a few decomposition steps. The hydrocarbon product distribution is significantly affected by the molecular structure of the alkyl side-chain, which would have a strong influence on the sooting tendency of these fuels. The ReaxFF simulations predict that the order of sooting tendency would be Fuel 3 > Fuel 1 > Fuel 2, which agrees with the measured sooting tendency trend. Based on the pyrolysis mechanism identified by ReaxFF, we propose a new alkyl dioxolane, 4-hexyl-5-methyl-1,3-dioxolane (Fuel 4), which might produce even less soot, by modifying the molecular structure of Fuel 2. Our ReaxFF simulation shows that Fuel 4 produce much less C 4 H 8 , an effective non-aromatic soot precursor, than Fuel 2. Moreover, more carbon atoms are bonded to each oxygen atom in Fuel 4 than Fuel 2, which would help reduce soot yield by removing more carbon atoms from the soot-producing pool of species. The major decomposition pathways identified in this work can be used to develop chemical kinetic models for 1,3-dioxolane based compounds, as biodiesel components, applicable to combustion engine simulations. We also demonstrate that the chemical kinetic insight offered by ReaxFF simulations can be used to design new fuel molecules with more desired properties.

09 BIOMASS FUELS↗
DOE OSTI2023

Genetic algorithm optimization of a chemical kinetic mechanism for propane at engine relevant conditions

Propane has demonstrated significant potential for reductions in greenhouse gas and pollutant emissions in medium- and heavy-duty engine applications, but further improvements require accurate, compact, and scalable chemical kinetic mechanisms to design the next generation of propane fueled engines, particularly at the boosted operating conditions necessary to meet the power density demand of medium- and heavy-duty applications. In this work, six key chemical reactions were identified in a reduced mechanism with 70 species and 352 reactions through a sensitivity analysis performed at conditions typical of thermodynamic trajectories observed in a high compression ratio, long stroke engine operated on propane from throttled to boosted operating conditions. While the original mechanism was validated against rapid compression machine (RCM) data, it was found to overpredict experimental autoignition tendencies in 2-zone, 0-D SI engine simulations performed in Chemkin Pro. Subsequently, a genetic algorithm approach was used to optimize the six reaction rate parameters within established uncertainty bounds by performing RCM simulations and comparing to two independent sets of literature ignition delay times for propane, thus generating two new kinetic mechanisms. The first optimization achieved a mean absolute percent error (MPE) reduction in 2nd stage ignition delay of 61.4% in seven generations, while the second optimization utilized a newer experimental RCM dataset, and achieved MPE reduction of 56.7% in seven generations, and further marginal improvement to 57.8% reduction in 34 generations. Finally, the two mechanisms were then evaluated again in the 2-zone 0-D SI engine model in Chemkin Pro comparing typical mean and knocking cycle trajectories, and it was found that the second optimized mechanism provided better prediction of knock onset at the representative conditions evaluated in this work, particularly for higher load operating conditions.

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

A wind tunnel investigation of the wake near the trailing edge of a deflected externally blown flap

The model tested was a general research model of a swept-wing, jet-powered STOL transport with externally blown flaps. The model was tested with four engine simulators mounted on pylons under the wing. Tests were conducted in the V/STOL tunnel over an angle of attack range of 0 deg to 16 deg and a thrust coefficient range from 0 to approximately 4 at a Reynolds number of 0.461 x 1 million based on the wing reference chord. The results of this investigation are presented primarily as plots of the individual velocity vectors obtained from the wake survey. These data are used to extend an earlier analysis to isolate the effects of the engine thrust on the behavior of the flow at the flap trailing edge. Results of a comparison with a jet-flap theory are also shown.

Johnson, W. G., Jr.↗
NASA NTRS2016

Development Status and Performance Comparisons of Environmental Barrier Coating Systems for SiCSiC Ceramic Matrix Composites

Environmental barrier coatings (EBC) and SiCSiC ceramic matrix composites (CMCs) will play a crucial role in future aircraft turbine engine systems, because of their ability to significantly increase engine operating temperatures, reduce engine weight and cooling requirements. This paper presents current NASA EBC-CMC development emphases including: the coating composition and processing improvements, laser high heat flux-thermal gradient thermo-mechanical fatigue - environmental testing methodology development, and property evaluations for next generation EBC-CMC systems. EBCs processed with various deposition techniques including Plasma Spray, Electron Beam - Physical Vapor Deposition, and Plasma Spray Physical Vapor Deposition (PS-PVD) will be particularly discussed. The testing results and demonstrations of advanced EBCs-CMCs in complex simulated engine thermal gradient cyclic fatigue, oxidizing-steam and CMAS environments will help provide insights into the coating development strategies to meet long-term engine component durability goals.

Processing and Properties↗
NASA NTRS2003

Thermal Response of Cooled Silicon Nitride Plate Due to Thermal Conductivity Effects Analyzed

Lightweight, strong, tough high-temperature materials are required to complement efficiency improvements for next-generation gas turbine engines that can operate with minimum cooling. Because of their low density, high-temperature strength, and high thermal conductivity, ceramics are being investigated as materials to replace the nickelbase superalloys that are currently used for engine hot-section components. Ceramic structures can withstand higher operating temperatures and a harsh combustion environment. In addition, their low densities relative to metals help reduce component mass (ref. 1). To complement the effectiveness of the ceramics and their applicability for turbine engine applications, a parametric study using the finite element method is being carried out. The NASA Glenn Research Center remains very active in conducting and supporting a variety of research activities related to ceramic matrix composites through both experimental and analytical efforts (ref. 1). The objectives of this work are to develop manufacturing technology, develop a thermal and environmental barrier coating (TBC/EBC), develop an analytical modeling capability to predict thermomechanical stresses, and perform a minimal burner rig test on silicon nitride (Si3N4) and SiC/SiC turbine nozzle vanes under simulated engine conditions. Moreover, we intend to generate a detailed database of the material s property characteristics and their effects on structural response. We expect to offer a wide range of data since the modeling will account for other variables, such as cooling channel geometry and spacing. Comprehensive analyses have begun on a plate specimen with Si3N4 cooling holes.

Baaklini, George Y.↗
NASA NTRS2017

Advanced Environmental Barrier Coating Development for SiC-SiC Ceramic Matrix Composite Components

This presentation reviews the NASA advanced environmental barrier coating (EBC) system development for SiC-SiC Ceramic Matrix Composite (CMC) combustors particularly under the NASA Environmentally Responsible Aviation, Fundamental Aeronautics and Transformative Aeronautics Concepts Programs. The emphases have been placed on the current design challenges of the 2700-3000F capable environmental barrier coatings for low NOX emission combustors for next generation turbine engines by using advanced plasma spray based processes, and the coating processing and integration with SiC-SiC CMCs and component systems. The developments also have included candidate coating composition system designs, degradation mechanisms, performance evaluation and down-selects; the processing optimizations using TriplexPro Air Plasma Spray Low Pressure Plasma Spray (LPPS), Plasma Spray Physical Vapor Deposition and demonstration of EBC-CMC systems. This presentation also highlights the EBC-CMC system temperature capability and durability improvements under the NASA development programs, as demonstrated in the simulated engine high heat flux, combustion environments, in conjunction with high heat flux, mechanical creep and fatigue loading testing conditions.

CMAS↗
NASA NTRS1997

Ring Buffered Network Bus

This report describes the research effort to demonstrate the integration of a data sharing technology, Ring Buffered Network Bus, in development by Dryden Flight Research Center, with an engine simulation application, the Java Gas Turbine Simulator, in development at the University of Toledo under a grant from the Glenn Research Center. The objective of this task was to examine the application of the RBNB technologies as a key component in the data sharing, health monitoring and system wide modeling elements of the NASA Aviation Safety Program (AVSP) [Golding, 1997]. System-wide monitoring and modeling of aircraft and air safety systems will require access to all data sources which are relative factors when monitoring or modeling the national airspace such as radar, weather, aircraft performance, engine performance, schedule and planning, airport configuration, flight operations, etc. The data sharing portion of the overall AVSP program is responsible for providing the hardware and software architecture to access and distribute data, including real-time flight operations data, among all of the AVSP elements. The integration of an engine code capable of numerically "flying" through recorded flight paths and weather data using a software tool that allows for distributed access of data to this engine code demonstrates initial steps toward building a system capable of monitoring and modeling the National Airspace.

Source record↗
DOE OSTI2016

Understanding low temperature oxidation activity of nanoarray-based monolithic catalysts: from performance observation to structural and chemical insights

Monolithic catalysts have been widely used in automotive, chemical, and energy relevant industries. Nano-array based monolithic catalysts have been developed, demonstrating high catalyst utilization efficiency and good thermal/mechanical robustness. Compared with the conventional wash-coat based monolithic catalysts, they have shown advances in precise and optimum microstructure control and feasibility in correlating materials structure with properties. Recently, the nano-array based monolithic catalysts have been studied for low temperature oxidation of automotive engine exhaust and exhibited interesting and promising catalytic activities. Here, this review focuses on discussing the key catalyst structural parameters that affect the catalytic performance from the following aspects, (1) geometric shape and crystal planes, (2) guest atom doping and defects, (3) array size and size-assisted active species loading, and (4) the synergy effect of metal oxide in composite nano-arrays. Prior to the discussion, an overview of the current status of synthesis and development of the nano-array based monolithic catalysts is introduced. The performance of these materials in low temperature simulated engine exhaust oxidation is also demonstrated. Finally, we hope this review will elucidate the science and chemistry behind the good oxidation performance of the nanoarray- based monolithic catalysts, and serve as a timely and useful research guide for rational design and further improvement of the nano-array based monolithic catalysts for automobile emission control.

36 MATERIALS SCIENCE↗