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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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All sourcesNASA NTRSDOE OSTI
NASA NTRS2013

SMAP Instrument Mechanical System Engineering

The Soil Moisture Active Passive (SMAP) mission, scheduled for launch by the end of 2014, is being developed to measure the soil moisture and soil freeze/thaw state on a global scale over a three-year period. The accuracy, resolution, and global coverage of SMAP measurements are invaluable across many science and applications disciplines including hydrology, climate, carbon cycle, and the meteorological, environment, and ecology applications communities. The SMAP observatory is composed of a despun bus and a spinning instrument platform that includes both a deployable 6 meter aperture low structural frequency Astromesh reflector and a spin control system. The instrument section has engendered challenging mechanical system issues associated with the antenna deployment, flexible antenna pointing in the context of a multitude of disturbances, spun section mass properties, spin control system development, and overall integration with the flight system on both mechanical and control system levels. Moreover, the multitude of organizations involved, including two major vendors providing the spin subsystem and reflector boom assembly plus the flight system mechanical and guidance, navigation, and control teams, has led to several unique system engineering challenges. Capturing the key physics associated with the function of the flight system has been challenging due to the many different domains that are applicable. Key interfaces and operational concepts have led to complex negotiations because of the large number of organizations that integrate with the instrument mechanical system. Additionally, the verification and validation concerns associated with the mechanical system have had required far-reaching involvement from both the flight system and other subsystems. The SMAP instrument mechanical systems engineering issues and their solutions are described in this paper.

mechanical systems.↗
DOE OSTI2025

2025 ASMS Investigation of the Collision-Induced Dissociation Mechanism of Protonated TODGA with IRIS

Title (20 words): Investigation of the Collision-Induced Dissociation Mechanism of Protonated TODGA with IRIS Introduction (120 words): One of the challenges facing wide-spread adoption of nuclear power is the development of efficient separation processes for used nuclear fuel. The molecules in separation processes are subjected to an extreme environment due to the high radiation fields from the used fuel and highly acidic media used for fuel dissolution, which results in significant molecular degradation, leading to reduced process efficiency. These degradation products must be identified and studied so mitigation strategies can be developed to maintain process efficiency. However, complex systems can have many degradation products, complicating identification. Untargeted analysis tools could be used to understand radiation chemistry in complex systems. However, this would necessitate improved understanding of the gas-phase fragmentation mechanisms of fuel cycle molecules like tetraoctyldiglycolamide (TODGA). Methods (120 words): The gas-phase fragmentation of protonated TODGA was investigated using collision-induced dissociation (CID), resonance ejection, and infrared ion spectroscopy (IRIS). CID and resonance ejection experiments were conducted using a Bruker Daltonics (Bremen, Gemany) SolariX XR fourier transform ion cyclotron resonance (FT-ICR) mass spectrometer. IRIS spectra of protonated TODGA and its two CID fragmentation products were measured using a modified Bruker amaZon Speed ETD 3D quadrupole ion trap mass spectrometer coupled to the Free Electron Lasers for Infrared eXperiments (FELIX) free electron laser. Measured spectra were compared with density functional theory (DFT) calculations using the Gaussian 16, Revision C.02 software package with the ?B97X-D functional and def2-TZVPP basis sets. Candidate structures were generated using the CREST 3.0 conformational sampling software tool. Preliminary Data (300 words): Collision-induced dissociation of protonated TODGA ([C36H73N2O3]+, m/z=581.562) results two fragment ions, one at m/z=340.285 assigned as [C20H38NO3]+ and the other at m/z=312.290, assigned as [C19H38NO2]+. Based on the assigned formula and the structure of protonated TODGA, the fragment at m/z=340.285 is likely formed from elimination of neutral dioctylamine. Comparison of the IRIS spectrum of m/z=340.285 with DFT predictions suggests it contains a ring structure, and is assigned as N-octyl-N-(6-oxo-1,4-dioxan-2-ylidene)octan-1-aminium. Based on this structure and the structure of protonated TODGA, we hypothesize this fragment formed from elimination of neutral dioctylamine followed by a ring closure mechanism. Comparison of the IRIS spectrum of the fragment at m/z=312.290 with DFT predictions also indicated the presence of a ring structure, assigned as N-(1,3-dioxolan-4-ylidene)-N-octyloctan-1-aminium. This product could be formed from elimination of carbon monoxide from the ring of m/z=340.285 as a sequential fragmentation or formed directly from protonated TODGA via elimination of neutral N,N-dioctylformamide followed by a ring closure. Resonance ejection experiments where m/z=340 was continuously ejected from the IRC cell showed no decrease in intensity of m/z=312.290 across several collision energies, suggesting that the later, direct formation mechanism, dominates. The location of the ionizing proton in protonated TODGA is important for modeling the fragmentation mechanisms. DFT calculations suggested that the position of bands involving the coupled vibrations of the amide C—N and C=O bonds in TODGA are the most sensitive to proton location. Evaluation of the IRIS spectrum of protonated TODGA suggests that the ionizing proton is located between the two amid oxygens. This protonation location was calculated to lie approximately 30 kJ/mol lower in energy than the next lowest energy location, with the proton located solely on one of the amide oxygens. Novel aspect (20 words): Infrared ion spectroscopy combined with resonance ejection experiments and density functional theory to probe the collision-induced dissociation mechanism of tetraoctyldiglycolamide.

37 - INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL C↗
DOE OSTI2014

Quantum mechanics in noninertial reference frames: Violations of the nonrelativistic equivalence principle

In previous work we have developed a formulation of quantum mechanics in non-inertial reference frames. This formulation is grounded in a class of unitary cocycle representations of what we have called the Galilean line group, the generalization of the Galilei group that includes transformations amongst non-inertial reference frames. These representations show that in quantum mechanics, just as is the case in classical mechanics, the transformations to accelerating reference frames give rise to fictitious forces. A special feature of these previously constructed representations is that they all respect the non-relativistic equivalence principle, wherein the fictitious forces associated with linear acceleration can equivalently be described by gravitational forces. In this paper we exhibit a large class of cocycle representations of the Galilean line group that violate the equivalence principle. Nevertheless the classical mechanics analogue of these cocycle representations all respect the equivalence principle. -- Highlights: •A formulation of Galilean quantum mechanics in non-inertial reference frames is given. •The key concept is the Galilean line group, an infinite dimensional group. •A large class of general cocycle representations of the Galilean line group is constructed. •These representations show violations of the equivalence principle at the quantum level. •At the classical limit, no violations of the equivalence principle are detected.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Foundations of Quantum Mechanics: Derivation of a dissipative Schrödinger equation from first principles

Dissipation in Quantum Mechanics took some time to become a robust field of investigation after the birth of the field. The main issue hindering developments in the field is that the Quantization process was always tightly connected to the Hamiltonian formulation of Classical Mechanics. In this paper we present a quantization process that does not depend upon the Hamiltonian formulation of Classical Mechanics (although still departs from Classical Mechanics) and thus overcome the problem of finding, from first principles, a completely general Schrödinger equation encompassing dissipation. This generalized process of quantization is shown to be nothing but an extension of a more restricted version that is shown to produce the Schrödinger equation for Hamiltonian systems from first principles (even for Hamiltonian velocity dependent potential). - Highlights: • A Quantization process independent of the Hamiltonian formulation of quantum Mechanics is proposed. • This quantization method is applied to dissipative or absorptive systems. • A Dissipative Schrödinger equation is derived from first principles.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

A Review of the Mechanical Properties of Materials Used in Nb 3 Sn Magnets for Particle Accelerators

Superconducting magnets experience significant thermo-mechanical loads throughout their life cycle. These are introduced by the electro-magnetic forces during powering, but also by the prestress applied in many magnet designs. Further to this, the large thermal excursion that components of different materials experience can generate significant internal forces. The loads are also experienced by the superconducting coils, whose critical current can decrease as a consequence of the applied strain. It is then crucial to predict the overall mechanical behavior and conservatively design a magnet, avoiding failure of the mechanical components and of the superconducting coils. Finite Element Analysis (FEA) is generally used to perform these tasks, but its results rely heavily on the material properties and models used. This is in particular true for the coil composite, which is simplified to allow reasonable model sizes in full magnet models. Here we present the state-of-art knowledge of the mechanical properties of the materials mostly used in superconducting magnet construction. We review elastic and plastic properties at room and cryogenic temperature, thermal contraction, and summarize the state-of-art failure criteria for these materials. Finally, the paper summarizes the present understanding of the mechanical behavior and limits of Nb3Sn coils. For the first time, an orthotropic failure criteria is proposed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

A refined methodology for stress inversions of earthquake focal mechanisms: Refined Stress Inversion Methodology

We develop an improved methodology for reliable high-resolution inversions of focal mechanisms to background stress field orientation and stress ratio R in two or three dimensions. The earthquake catalog is declustered to remove events likely affected strongly by local stress interactions rather than reflecting the large-scale background stress field. The declustered data are discretized with the k-means algorithm into groups containing a number of focal mechanisms between a minimum number N min and 2N min . Synthetic tests indicate that N min ≈ 30 provides stable inversion results under different stress regimes and noise conditions when R ≈ 0.5, while N min ≈ 45 is needed for R near 0 or 1. Additional synthetic tests compare the performance of selecting the fault plane of each focal mechanism using (a) the plane with lowest misfit angle between the slip vector from the focal mechanism and shear traction from the stress tensor and (b) the plane with highest instability coefficient representing proximity to the optimally oriented fault for given stress field and friction coefficient. The instability criterion is found to provide more accurate inversion results under all tested stress regimes, stress ratios, and noise conditions. The refined inversion methodology combines selecting fault planes using the instability criterion iteratively with a damped simultaneous inversion of different focal mechanism groups. Results characterizing neighborhoods of discretized domains merged during the damped inversion provide high-resolution information independent of the discretization. Some aspects of the methodology are illustrated with focal mechanism data from the San Jacinto Fault Zone in Southern California.

58 GEOSCIENCES↗
DOE OSTI2025

Mechanical Resonant Sensing of Spin Texture Dynamics in a 2D Antiferromagnet

Abstract The coupling between the spin degrees of freedom and macroscopic mechanical motions, including striction, shearing, and rotation, has attracted wide interest with applications in actuation, transduction, and information processing. Experiments so far have established the mechanical responses to the long‐range ordered or isolated single spin states. However, it remains elusive whether mechanical motions can couple to a different type of magnetic structure, the non‐collinear spin textures, which exhibit nanoscale spatial variations of spin (domain walls, skyrmions,etc.) and are promising candidates to realize high‐speed computing devices. Here, collective spin texture dynamics is detected with nanoelectromechanical resonators fabricated from 2D antiferromagnetic (AFM) MnPS 3 with 10 −9 strain sensitivity. By examining radio frequency mechanical oscillations under magnetic fields, new magnetic transitions are identified with sharp dips in resonant frequency. They are attributed to collective AFM domain wall motions as supported by the analytical modeling of magnetostriction and large‐scale spin‐dynamics simulations. Additionally, an abnormally large modulation in the mechanical nonlinearity at the transition field infers a fluid‐like response due to ultrafast domain motion. The work establishes a strong coupling between spin texture and mechanical dynamics, laying the foundation for electromechanical manipulation of spin texture and developing quantum hybrid devices.

Chemistry↗
DOE OSTI2017

Biocompatible and Flexible Hydrogel Diode‐Based Mechanical Energy Harvesting

Energy harvesting devices which convert low frequency mechanical energy sources such as human motions and ocean waves into electricity are attractive for powering portable devices and for green‐energy generation. To date the state‐of‐the‐art mechanical energy harvesting devices can only work efficiently at high vibration frequencies. Here, a biocompatible and flexible mechanical energy harvesting device is reported utilizing ionic diode as the transducer. This device utilizes the redistribution of cations and anions at the two hydrogel electrodes under stress to convert mechanical energy to electricity. It is shown that the device can be operated at low frequencies with high output current, e.g., 13.5 µA cm −2 , owing to the high ion concentration and unique working mechanism of the device. Moreover, the output current density and power density can be improved further by employing a multilayer configuration. By stacking five units with parallel structure, the hydrogel diode device can generate an output current of 64.3 µA cm −2 and power density of 0.48 µW cm −2 . Considering the very high electric energy density of ionic devices, the hydrogel energy harvesting device demonstrated herein paves a way for efficient mechanical energy harvesting from many common low frequency sources.

Zhou, Yue↗
DOE OSTI2022

Synthesis and Mechanical Properties of sub 5‐μm PolyUiO‐66 Thin Films on Gold Surfaces

Abstract Metal‐organic framework (MOF) thin films currently lack the mechanical stability needed for electronic device applications. Polymer‐based metal‐organic frameworks (polyMOFs) have been suggested to provide mechanical advantages over MOFs, however, the mechanical properties of polyMOFs have not yet been characterized. In this work, we developed a method to synthesize continuous sub‐5 μm polyUiO‐66(Zr) films on Au substrates, which allowed us to undertake initial mechanical property investigations. Comparisons between polyUiO‐66 and UiO‐66 thin films determined polyUiO‐66 thin films exhibit a lower modulus but similar hardness to UiO‐66 thin films. The initial mechanical characterization indicates that further development is needed to leverage the mechanical property advantages of polyMOFs over MOFs. Additionally, the demonstration in this work of a continuous surface‐supported polyUiO‐66 thin film enables utilization of this emerging class of polyMOF materials in sensors and devices applications.

Frederick, Esther↗
DOE OSTI2016

Exploration of the mechanisms of temperature-dependent grain boundary mobility: Search for the common origin of ultrafast grain boundary motion

The temperature dependence of grain boundary mobility is complex, varied, and rarely fits ideal Arrhenius behavior. This work presents a series of case studies of planar grain boundaries in a model FCC system that were previously demonstrated to exhibit a variety of temperature-dependent mobility behaviors. It is demonstrated that characterization of the mobility versus temperature plots is not sufficient to predict the atomic motion mechanism of the grain boundaries. Herein, the temperature-dependent motion and atomistic motion mechanisms of planar grain boundaries are driven by a synthetic, orientation-dependent, driving force. The systems studied include CSL boundaries with Σ values of 5, 7, and 15, including both symmetric and asymmetric boundaries. These boundaries represent a range of temperature-dependent trends including thermally activated, antithermal, and roughening behaviors. Examining the atomic-level motion mechanisms of the thermally activated boundaries reveals that each involves a complex shuffle, and at least one atom that changes the plane it resides on. The motion mechanism of the antithermal boundary is qualitatively different and involves an in-plane coordinated shuffle that rotates atoms about a fixed atom lying on a point in the coincident site lattice. Furthermore, this provides a mechanistic reason for the observed high mobility, even at low temperatures, which is due to the low activation energy needed for such motion. However, it will be demonstrated that this mechanism is not universal, or even common, to other boundaries exhibiting non-thermally activated motion. This work concludes that no single atomic motion mechanism is sufficient to explain the existence of non-thermally activated boundary motion.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Characterizing mechanical and microstructural properties of novel montmorillonite-rich polyethylene composites

Montmorillonite (MMT) clays are important industrial materials used as catalysts, chemical sorbents and fillers in polymer–clay nanocomposites. The layered structure of these clays has motivated research into further applications of these low-cost materials, including use as ion exchange media and solid-state ionic conductors. In these applications, the mechanical properties of MMT are key when considering long-term, reliable performance. Previous studies have focused on the mechanical properties of nanocomposites with MMT as the minority component or pure MMT thin films. In this work, the microstructure and mechanical properties of pure MMT and majority MMT/polyethylene composites pressed into dense pellets are examined. Characterization methods such as X-ray diffraction, atomic force microscopy and scanning electron microscopy together with nanoindentation reveal important structure–property relationships in the clay-based materials. Here, utilizing these techniques, we have discovered that MMT processing impacts the layered microstructure, chemical stability and, critically, the elastic modulus and hardness of bulk MMT samples. Particularly, the density of the pellets and the ordering of the clay platelets within them strongly influence the elastic modulus and hardness of the pellets. By increasing pressing force or by incorporating secondary components, the density, and therefore mechanical properties, can be increased. If the layered structure of the clay is destroyed by exfoliation, the mechanical properties will be compromised. Understanding these relationships will help guide new studies to engineer mechanically stable MMT-based materials for industrial applications.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Mechanical Integrity of Biodegradable Mg–HA Composite During In Vitro Exposure

Biodegradable metals are being frequently explored as a very potential replacement for bone implant and fixing accessories, owing to their superior mechanical and biological properties. In connection to this, biodegradable magnesium (Mg) and its alloys exhibit good biocompatibility for orthopedic applications. Nevertheless, the use of these biodegradable materials has been restricted due to their fast degradation rate in the physiological environment, even before the new tissue is adequately generated. So, it becomes necessary to bring down their corrosion rate to retain their mechanical integrity until the bone properly heals. A solution to this problem is found in hydroxyapatite (HA)-reinforced Mg-based composites. However, it is important to understand the mechanical behavior of these materials, after exposure to body environment. In this study, HA-reinforced composites of Mg-based (Mg-3Zn) matrix are evaluated for their mechanical integrity in simulated in vitro condition. Addition of 5 wt.% HA decreased the corrosion rate of Mg-3Zn, which in turn maintained the mechanical integrity of the structures even after 14 days of immersion. Mg-3Zn and Mg-3Zn-5HA composites have retained ~ 34 and 66% of ultimate compressive strength after 3 days of immersion. All these studies together establish the effect of HA on mechanical integrity of Mg-based composites in orthopedic application.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Mechanical properties of metal-ceramic nanolaminates: Effect of constraint and temperature

Al/SiC nanolaminates with equal nominal thicknesses of the Al and SiC layers (10, 25, 50 and 100 nm) were manufactured by magnetron sputtering. The mechanical properties were measured at 25 °C and 100 °C by means of nanoindentation and micropillar compression tests and the deformation mechanisms were analyzed by in situ micropillar compression tests in the transmission electron microscope. In addition, finite element simulations of both tests were carried out to ascertain the role played by the strength of the Al layers and by the elastic constraint of the ceramic layers on the plastic flow of Al in the mechanical response. It was found that the mechanical response was mainly controlled by the constraint during nanoindentation or micropillar compression tests of very thin layered (≈10 nm) laminates, while the influence of the strength of Al layers was not as critical. This behavior was reversed, however, for thick layered laminates (100 nm). Here, these mechanisms point to the different effects of layer thickness during nanoindentation and micropillar compression, at both temperatures, and showed the critical role played by constraint on the mechanical response of nanolaminates made of materials with a very large difference in the elasto-plastic properties.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Sub-additivity in combining infiltration with mechanical ventilation for single zone buildings

We report that in determining ventilation rates, it is often necessary to combine naturally-driven infiltration, with air flows from mechanical systems. When there are balanced mechanical systems, the solution is simple additivity, because a balanced system does not impact the internal pressure of the space or the air flows through the building envelope. Unbalanced systems, however, change internal pressures and therefore can impact natural ventilation non-linearly in such a way as to make it sub-additive. Several sub-additive approaches are found in the literature, but they are not robust across the full spectrum from tight to leaky buildings and ranges of mechanical ventilation air flow rates. There are two approaches for combining natural infiltration with mechanical ventilation that require different solutions. The forward problem is to find the total air flow when adding mechanical ventilation to natural infiltration, and this application has been investigated in previous studies. The inverse problem finds the required mechanical ventilation in order to meet a total ventilation rate given a known amount of natural infiltration. This article presents the results of millions of hours of simulations of the physically correct solution, which span a broad range of climates, air leakage and structural conditions. This large dataset allows for the comparison with three literature models and the development of new robust sub-additivity models. These improved models are for use with unbalanced systems appropriate for consensus standards and guidelines for both the forward and inverse problem. Finally, they reduce errors to 1% or less and work across the air tightness spectrum.

42 ENGINEERING↗
DOE OSTI2013

A coupled mechanical and chemical damage model for concrete affected by alkali–silica reaction

To model the complex degradation phenomena occurring in concrete affected by alkali–silica reaction (ASR), we formulate a poro-mechanical model with two isotropic internal variables: the chemical and the mechanical damage. The chemical damage, related to the evolution of the reaction, is caused by the pressure generated by the expanding ASR gel on the solid concrete skeleton. The mechanical damage describes the strength and stiffness degradation induced by the external loads. As suggested by experimental results, degradation due to ASR is considered to be localized around reactive sites. The effect of the degree of saturation and of the temperature on the reaction development is also modeled. The chemical damage evolution is calibrated using the value of the gel pressure estimated by applying the electrical diffuse double-layer theory to experimental values of the surface charge density in ASR gel specimens reported in the literature. The chemo-damage model is first validated by simulating expansion tests on reactive specimens and beams; the coupled chemo-mechanical damage model is then employed to simulate compression and flexure tests results also taken from the literature. -- Highlights: •Concrete degradation due to ASR in variable environmental conditions is modeled. •Two isotropic internal variables – chemical and mechanical damage – are introduced. •The value of the swelling pressure is estimated by the diffuse double layer theory. •A simplified scheme is proposed to relate macro- and microscopic properties. •The chemo-mechanical damage model is validated by simulating tests in literature.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Selenite and selenate uptaken in ettringite: Immobilization mechanisms, coordination chemistry, and insights from structure

Although ettringite is a crucial material in terms of Se immobilization, the immobilization mechanisms, atomic configuration, and intercolumn structure of Se sorbed in ettringite are unclear. The immobilization mechanism of Se oxoanions was evaluated through structural insight into ettringite. It is contrasting between SeO{sub 3}{sup 2−} and SeO{sub 4}{sup 2−} in chemical property of the solid residues after immobilization. The oxoanion exchange with structural SO{sub 4}{sup 2−} is the main mechanism for immobilization of SeO{sub 4}{sup 2−}. In contrast, SeO{sub 3}{sup 2−} is easily immobilized to form inner-sphere complexes in ettringite. In addition, it is necessary to reveal the SeO{sub 3}{sup 2−} complexation sites for understanding the mechanisms in immobilization of SeO{sub 3}{sup 2−}. Based on the characterization results with the bond valence theory, the location sites of sorbed SeO{sub 3}{sup 2−} in ettringite structure were proposed. The results obtained in this work are relevant to the understanding of Se and its isotopes immobilized in cement or alkaline environments, especially for nuclear waste management. - Highlights: • The immobilization mechanisms of SeO{sub 3}{sup 2−} and SeO{sub 4}{sup 2−} in ettringite are different. • Sorption of SeO{sub 3}{sup 2−} will remove structural water molecules in ettringite. • SeO{sub 3}{sup 2−} could form some inner-sphere complexes in the ettringite structure. • The EXAFS and bond valence theory was applied to determine the sorption mechanism. • The atomic configuration of ettringite surface was proposed after sorption of SeO{sub 3}{sup 2−}.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Production of mechanically-generated 316L stainless steel feedstock and its performance in directed energy deposition processing as compared to gas-atomized powder

The objective of this work is to study the feasibility of mechanically-generated feedstock for use in directed energy deposition (DED) processing. Mechanically-generated powder was created by machining 316L stainless steel bar stock followed by comminution of the resulting chips through oscillation ball milling. This methodology's production yield and processing time for the specifications of a commercially available DED system are presented along with resulting powder morphology. Performance of the mechanically-generated feedstock was compared to gas-atomized powder and evaluated based on the following figures of merit: flowability, printed part height, printed part density, and chemical compositional stability throughout processing. Mechanically-generated feedstock was created to meet deposition system requirements. Compared with gas-atomized powder, mechanically-generated powder did not flow as well through the powder-delivery system. Parts printed from mechanically-generated feedstock were generally taller than their counterparts from gas-atomized feedstock, but their densities were less predictable. As a result, chemical composition of prints using both feedstocks was within standard nominal compositions for 316L stainless steel.

36 MATERIALS SCIENCE↗
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↗