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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Reaction Mechanism Generator v3.0: Advances in Automatic Mechanism Generation

In chemical kinetics research, kinetic models containing hundreds of species and tens of thousands of elementary reactions are commonly used to understand and predict the behavior of reactive chemical systems. Reaction Mechanism Generator (RMG) is a software suite developed to automatically generate such models by incorporating and extrapolating from a database of known thermochemical and kinetic parameters. Here, we present the recent version 3 release of RMG and highlight improvements since the previously published description of RMG v1.0. Most notably, RMG can now generate heterogeneous catalysis models in addition to the previously available gas- and liquid-phase capabilities. For model analysis, new methods for local and global uncertainty analysis have been implemented to supplement first-order sensitivity analysis. The RMG database of thermochemical and kinetic parameters has been significantly expanded to cover more types of chemistry. The present release includes parallelization for faster model generation and a new molecule isomorphism approach to improve computational performance. RMG has also been updated to use Python 3, ensuring compatibility with the latest cheminformatics and machine learning packages. Overall, RMG v3.0 includes many changes which improve the accuracy of the generated chemical mechanisms and allow for exploration of a wider range of chemical systems.

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

Automatic Generation of Chemical Mechanisms for Electrochemical Systems: Solid Electrolyte Interphase Formation in Lithium Batteries

Electrolytes in many lithium ion batteries decompose at the low potentials near the anode. The decomposition products form a layer termed the solid electrolyte interphase (SEI). The composition and growth of the SEI layer significantly affect both the capacity fade and safety of lithium ion batteries. However, SEI formation and growth kinetics are not well understood. In this work, we present an extension of the Reaction Mechanism Generator (RMG) software to automatically generate mechanisms for SEI formation. We extend RMG’s solvation correction framework to account for kinetic solvent effects and demonstrate the accuracy of our technique. We calculate thermochemical parameters for 252 species and rate coefficients for 69 reactions, most with associated solvation corrections. This and additional quantum chemistry data are used to extend RMG’s thermodynamic group additivity and solute parameter estimation schemes to handle lithiated species and add 14 new reaction families to RMG. RMG is additionally extended to simulate electrocatalytic systems. Lastly, we demonstrate RMG on the decomposition of acetonitrile and ethylene carbonate near a battery anode. Furthermore, while this framework does not yet resolve individual ions, as appropriate thermochemistry estimators are not available, and thus, cannot yet resolve more complex electrochemical pathways, RMG is able to generate reasonable pathways for SEI formation that match literature pathways and products. In particular, RMG identifies a new important reaction pathway that is not present in literature.

Chemical reactions↗
DOE OSTI2021

Oxidation and pyrolysis of methyl propyl ether

The ignition, oxidation, and pyrolysis chemistry of methyl propyl ether (MPE) was probed experimentally at several different conditions, and a comprehensive chemical kinetic model was constructed to help understand the observations, with many of the key parameters computed using quantum chemistry and transition state theory. Experiments were carried out in a shock tube measuring time variation of CO concentrations, in a flow tube measuring product concentrations, and in a rapid compression machine (RCM) measuring ignition delay times. The detailed reaction mechanism was constructed using the Reaction Mechanism Generator software. Sensitivity and flux analyses were used to identify key rate and thermochemical parameters, which were then computed using quantum chemistry to improve the mechanism. Validation of the final model against the 1-20 bar 600-1500 K experimental data is presented with a discussion of the kinetics. The model is in excellent agreement with most of the shock tube and RCM data. Strong non-monotonic variation in conversion and product distribution is observed in the flow-tube experiments as the temperature is increased, and unusually strong pressure dependence and significant heat release during the compression stroke is observed in the RCM experiments. These observations are largely explained by a close competition between radical decomposition and addition to O2 at different sites in MPE; this causes small shifts in conditions to lead to big shifts in the dominant reaction pathways. The validated mechanism was used to study the chemistry occurring during ignition in a diesel engine, simulated using Ignition Quality Test (IQT) conditions. At the IQT conditions, where the MPE concentration is higher, bimolecular reactions of peroxy radicals are much more important than in the RCM.

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

Automatic crack propagation tracking

A finite element based approach to fully automatic crack propagation tracking is presented. The procedure presented combines fully automatic mesh generation with linear fracture mechanics techniques in a geometrically based finite element code capable of automatically tracking cracks in two-dimensional domains. The automatic mesh generator employs the modified-quadtree technique. Crack propagation increment and direction are predicted using a modified maximum dilatational strain energy density criterion employing the numerical results obtained by meshes of quadratic displacement and singular crack tip finite elements. Example problems are included to demonstrate the procedure.

Shephard, M. S.↗
NASA NTRS2008

Evaluation of Separation Mechanism Design for the Orion/Ares Launch Vehicle

As a part of the preliminary design work being performed for the Orion vehicle, the Orion to Spacecraft Adaptor (SA) separation mechanism was analyzed and sized, with findings presented here. Sizing is based on worst case abort condition as a result of an anomaly driving the launch vehicle engine thrust vector control hard-over causing a severe vehicle pitch over. This worst case scenario occurs just before Upper Stage Main Engine Cut-Off (MECO) when the vehicle is the lightest and the damping effect due to propellant slosh has been reduced to a minimum. To address this scenario and others, two modeling approaches were invoked. The first approach was a detailed Simulink model to quickly assess the Service Module Engine nozzle to SA clearance for a given separation mechanism. The second approach involved the generation of an Automatic Dynamic Analysis of Mechanical Systems (ADAMS) model to assess secondary effects due to mass centers of gravity that were slightly off the vehicle centerline. It also captured any interference between the Solar Arrays and the Spacecraft Adapter. A comparison of modeling results and accuracy are discussed. Most notably, incorporating a larger SA flange diameter allowed for a natural separation of the Orion and it's engine nozzle even at relatively large pitch rates minimizing the kickoff force. Advantages and disadvantages of the Simulink model vs. a full geometric ADAMS model are discussed as well.

Konno, Kevin E.↗
NASA NTRS2008

Evaluation of Separation Mechanism Design for the Orion/Ares Launch Vehicle

As a part of the preliminary design work being performed for the Orion vehicle, the Orion to Spacecraft Adaptor (SA) separation mechanism was analyzed and sized, with findings presented here. Sizing is based on worst case abort condition as a result of an anomaly driving the launch vehicle engine thrust vector control hard-over causing a severe vehicle pitch over. This worst-case scenario occurs just before Upper Stage Main Engine Cut-Off when the vehicle is the lightest and the damping effect due to propellant slosh has been reduced to a minimum. To address this scenario and others, two modeling approaches were invoked. The first approach was a detailed Simulink model to quickly assess the Service Module Engine nozzle to SA clearance for a given separation mechanism. The second approach involved the generation of an Automatic Dynamic Analysis of Mechanical Systems (ADAMS) model to assess secondary effects due to mass centers of gravity that were slightly off the vehicle centerline. It also captured any interference between the Solar Arrays and the Spacecraft Adapter. A comparison of modeling results and accuracy are discussed. Most notably, incorporating a larger SA flange diameter allowed for a natural separation of the Orion and its engine nozzle even at relatively large pitch rates minimizing the kickoff force. Advantages and disadvantages of the Simulink model vs. a full geometric ADAMS model are discussed as well.

Konno, Kevin E.↗
NASA NTRS2008

Evaluation of Separation Mechanism Design for the Orion/Ares Launch Vehicle

As a part of the preliminary design work being performed for the Orion vehicle, the Orion to Spacecraft Adaptor (SA) separation mechanism mechanism was analyzed and sized, with findings presented here. Sizing is based on worst case abort condition as a result of an anomaly driving the launch vehicle engine thrust vector control hard-over causing a severe vehicle pitch over. This worst case scenario occurs just before Upper Stage Main Engine Cut-Off (MECO) when the vehicle is the lightest and the damping effect due to propellant slosh has been reduced to a minimum. To address this scenario and others, two modeling approaches were invoked. The first approach was a detailed Simulink model to quickly assess the Service Module Engine nozzle to SA clearance for a given separation mechanism. The second approach involved the generation of an Automatic Dynamic Analysis of Mechanical Systems (ADAMS) model to assess secondary effects due to mass centers of gravity that were slightly off the vehicle centerline. It also captured any interference between the Solar Arrays and the Spacecraft Adapter. A comparison of modeling results and accuracy are discussed. Most notably, incorporating a larger SA flange diameter allowed for a natural separation of the Orion and its engine nozzle even at relatively large pitch rates minimizing the kickoff force. Advantages and disadvantages of the Simulink model vs. a full geometric ADAMS model are discussed as well.

Konno, Kevin E.↗
NASA NTRS2008

Evaluation of Separation Mechanism Design for the Orion/Ares Launch Vehicle

As a part of the preliminary design work being performed for the Orion vehicle, the Orion to Spacecraft Adaptor (SA) separation mechanism was analyzed and sized, with findings presented here. Sizing is based on worst case abort condition as a result of an anomaly driving the launch vehicle engine thrust vector control hard-over causing a severe vehicle pitch over. This worst case scenario occurs just before Upper Stage Main Engine Cut-Off (MECO) when the vehicle is the lightest and the damping effect due to propellant slosh has been reduced to a minimum. To address this scenario and others, two modeling approaches were invoked. The first approach was a detailed 2-D (Simulink) model to quickly assess the Service Module Engine nozzle to SA clearance for a given separation mechanism. The second approach involved the generation of an Automatic Dynamic Analysis of Mechanical Systems (ADAMS) model to assess secondary effects due to mass centers of gravity that were slightly off the vehicle centerline. It also captured any interference between the Solar Arrays and the Spacecraft Adapter. A comparison of modeling results and accuracy are discussed. Most notably, incorporating a larger SA flange diameter allowed for a natural separation of the Orion and its engine nozzle even at relatively large pitch rates minimizing the kickoff force. Advantages and disadvantages of the 2-D model vs. a full 3-D (ADAMS) model are discussed as well.

Konno, Kevin E.↗
NASA NTRS2008

Evaluation of Separation Mechanism Design for the Orion/Ares Launch Vehicle

As a part of the preliminary design work being performed for the Orion vehicle, the Orion to Spacecraft Adaptor (SA) separation mechanism was analyzed and sized, with findings presented here. Sizing is based on worst case abort condition as a result of an anomaly driving the launch vehicle engine thrust vector control hard-over causing a severe vehicle pitch over. This worst case scenario occurs just before Upper Stage Main Engine Cut-Off (MECO) when the vehicle is the lightest and the damping effect due to propellant slosh has been reduced to a minimum. To address this scenario and others, two modeling approaches were invoked. The first approach was a detailed 2-D (Simulink) model to quickly assess the Service Module Engine nozzle to SA clearance for a given separation mechanism. The second approach involved the generation of an Automatic Dynamic Analysis of Mechanical Systems (ADAMS) model to assess secondary effects due to mass centers of gravity that were slightly off the vehicle centerline. It also captured any interference between the Solar Arrays and the Spacecraft Adapter. A comparison of modeling results and accuracy are discussed. Most notably, incorporating a larger SA flange diameter allowed for a natural separation of the Orion and its engine nozzle even at relatively large pitch rates minimizing the kickoff force. Advantages and disadvantages of the 2-D model vs. a full 3-D (ADAMS) model are discussed as well.

Konno, Kevin E.↗
NASA NTRS1997

Automated Simplification of Full Chemical Mechanisms

A code has been developed to automatically simplify full chemical mechanisms. The method employed is based on the Intrinsic Low Dimensional Manifold (ILDM) method of Maas and Pope. The ILDM method is a dynamical systems approach to the simplification of large chemical kinetic mechanisms. By identifying low-dimensional attracting manifolds, the method allows complex full mechanisms to be parameterized by just a few variables; in effect, generating reduced chemical mechanisms by an automatic procedure. These resulting mechanisms however, still retain all the species used in the full mechanism. Full and skeletal mechanisms for various fuels are simplified to a two dimensional manifold, and the resulting mechanisms are found to compare well with the full mechanisms, and show significant improvement over global one step mechanisms, such as those by Westbrook and Dryer. In addition, by using an ILDM reaction mechanism in a CID code, a considerable improvement in turn-around time can be achieved.

Norris, A. T.↗
NASA NTRS2004

Requirements to Design to Code: Towards a Fully Formal Approach to Automatic Code Generation

A general-purpose method to mechanically transform system requirements into a provably equivalent model has yet to appear. Such a method represents a necessary step toward high-dependability system engineering for numerous possible application domains, including sensor networks and autonomous systems. Currently available tools and methods that start with a formal model of a system and mechanically produce a provably equivalent implementation are valuable but not sufficient. The gap that current tools and methods leave unfilled is that their formal models cannot be proven to be equivalent to the system requirements as originated by the customer. For the classes of systems whose behavior can be described as a finite (but significant) set of scenarios, we offer a method for mechanically transforming requirements (expressed in restricted natural language, or in other appropriate graphical notations) into a provably equivalent formal model that can be used as the basis for code generation and other transformations.

Hinchey, Michael G.↗
NASA NTRS2005

Requirements to Design to Code: Towards a Fully Formal Approach to Automatic Code Generation

A general-purpose method to mechanically transform system requirements into a provably equivalent model has yet to appear. Such a method represents a necessary step toward high-dependability system engineering for numerous possible application domains, including distributed software systems, sensor networks, robot operation, complex scripts for spacecraft integration and testing, and autonomous systems. Currently available tools and methods that start with a formal model of a system and mechanically produce a provably equivalent implementation are valuable but not sufficient. The gap that current tools and methods leave unfilled is that their formal models cannot be proven to be equivalent to the system requirements as originated by the customer. For the classes of systems whose behavior can be described as a finite (but significant) set of scenarios, we offer a method for mechanically transforming requirements (expressed in restricted natural language, or in other appropriate graphical notations) into a provably equivalent formal model that can be used as the basis for code generation and other transformations.

Hinchey, Michael G.↗
NASA NTRS2005

Requirements to Design to Code: Towards a Fully Formal Approach to Automatic Code Generation

A general-purpose method to mechanically transform system requirements into a provably equivalent model has yet to appear. Such a method represents a necessary step toward high-dependability system engineering for numerous possible application domains, including distributed software systems, sensor networks, robot operation, complex scripts for spacecraft integration and testing, and autonomous systems. Currently available tools and methods that start with a formal model of a: system and mechanically produce a provably equivalent implementation are valuable but not sufficient. The "gap" that current tools and methods leave unfilled is that their formal models cannot be proven to be equivalent to the system requirements as originated by the customer. For the ciasses of systems whose behavior can be described as a finite (but significant) set of scenarios, we offer a method for mechanically transforming requirements (expressed in restricted natural language, or in other appropriate graphical notations) into a provably equivalent formal model that can be used as the basis for code generation and other transformations.

Hinchey, Michael G.↗
NASA NTRS1987

A hierarchical structure for automatic meshing and adaptive FEM analysis

A new algorithm for generating automatically, from solid models of mechanical parts, finite element meshes that are organized as spatially addressable quaternary trees (for 2-D work) or octal trees (for 3-D work) is discussed. Because such meshes are inherently hierarchical as well as spatially addressable, they permit efficient substructuring techniques to be used for both global analysis and incremental remeshing and reanalysis. The global and incremental techniques are summarized and some results from an experimental closed loop 2-D system in which meshing, analysis, error evaluation, and remeshing and reanalysis are done automatically and adaptively are presented. The implementation of 3-D work is briefly discussed.

Kela, Ajay↗