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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 1,027 records · Page 57
All sourcesNASA NTRSDOE OSTI
NASA NTRS2015

Variable-Domain Displacement Transfer Functions for Converting Surface Strains into Deflections for Structural Deformed Shape Predictions

Variable-Domain Displacement Transfer Functions were formulated for shape predictions of complex wing structures, for which surface strain-sensing stations must be properly distributed to avoid jointed junctures, and must be increased in the high strain gradient region. Each embedded beam (depth-wise cross section of structure along a surface strain-sensing line) was discretized into small variable domains. Thus, the surface strain distribution can be described with a piecewise linear or a piecewise nonlinear function. Through discretization, the embedded beam curvature equation can be piece-wisely integrated to obtain the Variable-Domain Displacement Transfer Functions (for each embedded beam), which are expressed in terms of geometrical parameters of the embedded beam and the surface strains along the strain-sensing line. By inputting the surface strain data into the Displacement Transfer Functions, slopes and deflections along each embedded beam can be calculated for mapping out overall structural deformed shapes. A long tapered cantilever tubular beam was chosen for shape prediction analysis. The input surface strains were analytically generated from finite-element analysis. The shape prediction accuracies of the Variable- Domain Displacement Transfer Functions were then determined in light of the finite-element generated slopes and deflections, and were fofound to be comparable to the accuracies of the constant-domain Displacement Transfer Functions

displacement transfer functions↗
NASA NTRS2019

A Fast Vector Radiative Transfer Model for the Atmosphere-Ocean Coupled System

To infer atmospheric and oceanic constituent properties from polarimetric observations, an efficient and accurate retrieval algorithm is desirable. In-line radiative transfer calculations are indispensable if a large state vector, including both atmospheric profiles and surface properties, is used to improve retrieval accuracy. However, in-line radiative transfer calculations are usually not computationally efficient for remote sensing applications. Therefore, there is a pressing need to develop an accurate and fast vector radiative transfer model (RTM) to fully utilize satellite polarimetric observations. This paper reports on a fast vector RTM, referred to as TAMU-VRTM, in support of polarimetric remote sensing, which is capable of simulating the Stokes vector values observed at the top of the atmosphere and at the surface by fully considering absorption, scattering, and emission in the atmosphere and ocean. Gaseous absorption is parameterized with respect to gas concentration, temperature, and pressure, by using a regression method applicable to an inhomogeneous atmospheric path. An efficient two-component approach combining the small angle approximation and the adding-doubling method is utilized to solve the vector radiative transfer equation (RTE). The thermal emission component of the RTE solution is obtained by an efficient doubling process. The air-sea interface is treated as a wind-ruffled rough surface in the model to mimic a realistic ocean surface. Several oceanic optical property models are introduced to model ocean inherent optical properties. To demonstrate the applicability of the TAMUVRTM, simulations are compared with satellite observations, and results from other vector radiative transfer methods including benchmarks.

radiative transfer in coupled atmosphere-ocean sys↗
NASA NTRSDate not supplied

Numerical Prediction of Heat Transfer Coefficients during Xenon Tank Fill in Microgravity

NASA’s Gateway will serve as an orbital outpost to enable sustained human lunar exploration and facilitate access to destinations beyond the Moon. To maintain sustainable deep space missions, on-orbit propellant transfer and refueling must be realized. One of Gateway’s critical components, the Power and Propulsion Element (PPE), will use solar electric propulsion to perform attitude control maneuvers and orbit transfers. Xenon will be used as the propellant for the PPE and stored in a composite overwrapped pressure vessel (COPV). During the propellant refueling process, xenon will compress causing the fluid and tank walls to warm. There is concern that the bond between the tank liner and composite may degrade at elevated temperatures, along with the possibility of the tank exceeding design pressure. While on-orbit testing is being proposed, numerical models are being used to predict the thermal response and reduce risk during a refueling operation in microgravity where natural convection is diminished. Accurate numerical models may be used to inform decisions for follow-on testing, or design and operation of refueling architectures. Challenges of modeling xenon tank fill in microgravity include non-ideal gas behavior, operating near the fluid’s critical point, and lack of experimental flight data. This study presents a computational fluid dynamics (CFD) model with conjugate heat transfer that is used to predict averaged heat transfer coefficients during tank filling. At the anticipated injection flow rates, the CFD results showed that forced convection dominates in microgravity. Initial results from a multi-node Thermal Desktop model that assumed a purely conducting fluid (Nu=1) over-predicted the CFD fluid temperature and pressure, while a similar model allowing for natural convection under-predicted. The heat transfer coefficients predicted by CFD were implemented into the multi-node model, and the COPV thermal response from the two computational approaches were compared with good agreement.

Heat Transfer↗
DOE OSTI2016

Heat Transfer Model of a Small-Scale Waste Glass Melter with Cold Cap Layer

At the Hanford site in the state of Washington, more than 56 million gallons of radioactive waste is stored in underground tanks. The cleanup plan for this waste is vitrification at the Waste Treatment Plant (WTP), currently under construction. At the WTP, the waste will be blended with glass-forming materials and heated to 1423K, then poured into stainless steel canisters to cool and solidify. A fundamental understanding of the glass batch melting process is needed to optimize the process to reduce cost and decrease the life cycle of the cleanup effort. The cold cap layer that floats on the surface of the glass melt is the primary reaction zone for the feed-to-glass conversion. The conversion reactions include water release, melting of salts, evolution of batch gases, dissolution of quartz and the formation of molten glass. Obtaining efficient heat transfer to this region is crucial to achieving high rates of glass conversion. Computational fluid dynamics (CFD) modeling is being used to understand the heat transfer dynamics of the system and provide insight to optimize the process. A CFD model was developed to simulate the DM1200, a pilot-scale melter that has been extensively tested by the Vitreous State Laboratory (VSL). Electrodes are built into the melter to provide Joule heating to the molten glass. To promote heat transfer from the molten glass into the reactive cold cap layer, bubbling of the molten glass is used to stimulate forced convection within the melt pool. A three-phase volume of fluid approach is utilized to model the system, wherein the molten glass and cold cap regions are modeled as separate liquid phases, and the bubbling gas and plenum regions are modeled as one lumped gas phase. The modeling of the entire system with a volume of fluid model allows for the prescription of physical properties on a per-phase basis. The molten glass phase and the gas phase physical properties are obtained from previous experimental work. Finding representative properties for the cold cap region is more difficult, as this region is not a true liquid, but rather a multilayer region consisting of a porous and a foamy layer. Physical properties affecting heat transfer, namely the thermal conductivity and heat capacity, have been fit to closely match data and observations from laboratory experiments. Data from xray tomography and quenching of laboratory-scale cold caps provide insight into the topology of bubble distribution within the cold cap at various temperatures. Heat transfer within the melter was validated by comparison with VSL data for the pilot-scale melter.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2012

On the correlation of buoyancy-influenced turbulent convective heat transfer to fluids at supercritical pressure

This paper is concerned with buoyancy-influenced turbulent convective heat transfer in vertical tubes for conditions where the physical properties vary strongly with temperature as in fluids at supercritical pressure in the pseudocritical temperature region. An extended physically-based, semi-empirical model is described which has been developed to account for the extreme non-uniformity of properties which can be present in such fluids and lead to strong influences of buoyancy which cause the mean flow and turbulence fields to be modified in such a manner that has a very profound effect on heat transfer. Data for both upward and downward flow from experiments using carbon dioxide at supercritical pressure (8.80, MPa, p/pc=1.19) in a uniformly heated tube of internal diameter 2 mm and length 290 mm, obtained under conditions of strong non-uniformity of fluid properties, are being correlated and fitted using an approach based on the model. It provides a framework for describing the complex heat transfer behaviour which can be encountered in such experiments by means of an equation of simple form. Buoyancy-induced impairment and enhancement of heat transfer is successfully reproduced by the model. Similar studies are in progress using experimental data for both carbon dioxide and water from other sources. The aim is to obtain an in-depth understanding of the mechanisms by which deterioration of heat transfer might arise in sensitive applications involving supercritical pressure fluids, such as high pressure, water-cooled reactors operating above the critical pressure. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2012

Experimental study on heat transfer to supercritical water flowing through tubes

A test facility named SWAMUP (Supercritical Water Multi-Purpose Loop) has been constructed in Shanghai Jiao Tong Univ. to investigate heat transfer and pressure drop through tubes and rod bundles. SWAMUP is a closed loop with operating pressure up to 30 MPa, outlet-water temperature up to 550 deg. C, and mass flow rate up to 5 t/h. In this paper, experimental study has been carried out on heat transfer of supercritical water flowing vertically through tubes (ID=7.6 and 10 mm). A large number of test points in tubes has been obtained with a wide range of heat flux (200-1500 kw/m{sup 2}) and mass flux (450-2000 kg/m{sup 2}s). Test results showed that heat transfer deterioration (HTD) caused by buoyancy effect only appears in upward flow and HTD caused by acceleration effect appears both in upward flow and downward flow. The heat transfer coefficients (HTC) produced in tube tests were compared with existing heat transfer correlations. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2016

Surrogate materials options for single phase conjugate heat transfer scaled experiments of light water reactors at prototypical conditions

In light water reactors, the conjugate heat transfer between heating rods and cooling water is a problem of paramount importance that has been studied for decades. The design of nuclear reactors depends on correlations for the heat transfer coefficient between heat source and coolant, and experimental studies are needed to improve the existing correlations, develop new ones that are adapted to the new reactors designed and their components, and develop high fidelity turbulence models. No studies have been carried out yet at prototypical conditions where the liquid velocity and temperature fields are measured, because of the difficulty to find instruments that can resist the extreme operating conditions. Here, two surrogate gases, sulfur hexafluoride and cryogenic nitrogen, are proposed to conduct conjugate heat transfer experiments at prototypical conditions. Surrogate structural materials are also investigated to favorably reproduce conjugate heat transfer for steady and transient operations. The operating conditions are now less demanding than high-pressure, high-temperature water, which allows the deployment of many proven diagnostics. To demonstrate these surrogate materials, a sample scaling analysis is applied to one pressurized water reactor fuel rod under axial flow and vibrations, showing a very close matching between prototype and model for the conjugate heat transfer. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2022

Coupled charge and energy transfer dynamics in light harvesting complexes from a hybrid hierarchical equations of motion approach

Here, we describe a method for simulating exciton dynamics in protein–pigment complexes, including effects from charge transfer as well as fluorescence. The method combines the hierarchical equations of motion, which are used to describe quantum dynamics of excitons, and the Nakajima–Zwanzig quantum master equation, which is used to describe slower charge transfer processes. We study the charge transfer quenching in light harvesting complex II, a protein postulated to control non-photochemical quenching in many plant species. Using our hybrid approach, we find good agreement between our calculation and experimental measurements of the excitation lifetime. Furthermore, our calculations reveal that the exciton energy funnel plays an important role in determining quenching efficiency, a conclusion we expect to extend to other proteins that perform protective excitation quenching. This also highlights the need for simulation methods that properly account for the interplay of exciton dynamics and charge transfer processes.

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

Can Charge Transfer Across C─H⋅⋅⋅O Hydrogen Bonds Stabilize Oil Droplets in Water?

Oil-water emulsions resist aggregation due to the presence of negative charges at their surface that leads to mutual repulsion between droplets, but the molecular origin of oil charge is currently under debate. Although much evidence has suggested that ionic species must accumulate at the interface, an alternative perspective attributes the negative charge on the oil droplet to charge transfer of electron density from water to oil molecules. Although the charge transfer mechanism is consistent with the correct sign of oil charge, it is just as important to provide good estimates of the charge magnitude to explain emulsion stability and electrophoresis experiments. Here, we show using energy decomposition analysis that the amount of net flow of charge from water to oil is negligibly small due to nearly equal forward and backward charge transfer through weak oil-water interactions, such that oil droplets would be unstable and coalesce, contrary to experiment. The lack of charge transfer also explains why vibrational sum frequency scattering reports a blue shift in the oil C-H frequency when forming emulsions with water, which arises from Pauli repulsion due to localized confinement at the interface. Finally, unlike ions, neither charge transfer nor dynamic polarization can produce a finite conductivity needed to couple to electric fields that would explain electrophoretic mobility.

Zhao, Ruoqi↗
DOE OSTI2017

Competitive Energy and Electron Transfer in β-Functionalized Free-Base Porphyrin-Zinc Porphyrin Dimer Axially Coordinated to C 60 : Synthesis, Supramolecular Formation and Excited-State Processes

Simultaneous occurrence of energy and electron transfer events involving different acceptor sites in a newly assembled supramolecular triad comprised of covalently linked free-base porphyrin–zinc porphyrin dyad, H 2 P-ZnP axially coordinated to electron acceptor fullerene, has been successfully demonstrated. The dyad was connected through the β-pyrrole positions of the porphyrin macrocycle instead of the traditionally used meso-positions for better electronic communication. Interestingly, the β-pyrrole functionalization modulated the optical properties to such an extent that it was possible to almost exclusively excite the zinc porphyrin entity in the supramolecular triad. The measured binding constant for the complex with 1:1 molecular stoichiometry was in the order of 10 4 m -1 revealing moderately stable complex formation. An energy level diagram constructed using optical, electrochemical and computational results suggested that both the anticipated energy and electron events are thermodynamically feasible in the triad. Consequently, it was possible to demonstrate occurrence of excited state energy transfer to the covalently linked H 2 P, and electron transfer to the coordinated ImC 60 from studies involving steady-state and time-resolved emission, and femto- and nanosecond transient absorption studies. The estimated energy transfer was around 67 % in the dyad with a rate constant of 1.1×10 9 s -1 . In the supramolecular triad, the charge separated state was rather long-lived although it was difficult to arrive the exact lifetime of charge separated state from nanosecond transient spectral studies due to overlap of strong triplet excited signals of porphyrin in the monitoring wavelength window. Nevertheless, simultaneous occurrence of energy and electron transfer in the appropriately positioned energy and electron acceptor entities in a supramolecular triad was possible to demonstrate in the present study, a step forward to unraveling the complex photochemical events occurring in natural photosynthesis and its implications in building light energy harvesting devices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Horizontal gene transfer in Fungi

Horizontal gene transfer (HGT), the sharing of genes between species outside of inheritance, is a common feature among prokaryotes, but a growing body of evidence supports HGT in eukaryotic genomes. The driving forces behind horizontal gene transfer occur within a shared environment, and are selective—meaning they improve survivability of stress, increase nutrient access, or provide an evolutionary advantage. The development of toxic and pathogenic properties was one of the first indications of phenotypic transfer among fungal species. An growing species diversity of genome sequences has brought a new set of tools to tracking HGT. The detection of HGT based on sequence similarity utilizes species tree phylogenies, which compare similarity of core conserved genes to determine lineage. Divergence of an HGT candidate gene from a phylogenetic background tree can show inter-species DNA transfer. It is by following phenotypes and analysis of DNA sequence context and content that we can uncover previous transfer events, and track lab fostered and recorded HGT. Evidence of HGT is found heavily in parasitic and pathogenic fungi; both of these lifestyles rely on phagocytosis and assimilation of host parts and pieces, suggesting phagocytosis is implicated in DNA uptake mechanisms. Our understanding of the molecular mechanisms of DNA uptake and incorporation of foreign DNA into fungal genomes, i.e. natural competence, remain based on a set of laboratory conditions used in molecular transformation. The mechanism of DNA uptake in the natural world and new DNA incorporation remain under investigation.

Bredeweg, Erin L.↗
DOE OSTI2013

Using site-directed mutagenesis to probe the role of the D2 carotenoid in the secondary electron-transfer pathway of photosystem II

Secondary electron transfer in photosystem II (PSII), which occurs when water oxidation is inhibited, involves redox-active carotenoids (Car), as well as chlorophylls (Chl), and cytochrome b 559 (Cyt b 559 ), and is believed to play a role in photoprotection. Car D2 may be the initial point of secondary electron transfer because it is the closest cofactor to both P 680 , the initial oxidant, and to Cyt b 559 , the terminal secondary electron donor within PSII. In order to characterize the role of Car D2 and to determine the effects of perturbing Car D2 on both the electron-transfer events and on the identity of the redox-active cofactors, it is necessary to vary the properties of Car D2 selectively without affecting the ten other Car per PSII. To this end, site-directed mutations around the binding pocket of Car D2 (D2-G47W, D2-G47F, and D2-T50F) have been generated in Synechocystis sp. PCC 6803. Characterization by near-IR and EPR spectroscopy provides the first experimental evidence that Car D2 is one of the redox-active carotenoids in PSII. There is a specific perturbation of the Car∙+ near-IR spectrum in all three mutated PSII samples, allowing the assignment of the spectral signature of Car$^{∙+}_{D2}$; Car$^{∙+}_{D2}$ exhibits a near-IR peak at 980 nm and is the predominant secondary donor oxidized in a charge separation at low temperature in ferricyanide-treated wild-type PSII. The yield of secondary donor radicals is substantially decreased in PSII complexes isolated from each mutant. In addition, the kinetics of radical formation are altered in the mutated PSII samples. These results are consistent with oxidation of Car D2 being the initial step in secondary electron transfer. Furthermore, normal light levels during mutant cell growth perturb the shape of the Chl ∙+ near-IR absorption peak and generate a dark-stable radical observable in the EPR spectra, indicating a higher susceptibility to photodamage further linking the secondary electron-transfer pathway to photoprotection.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Reversible inhibition and reactivation of electron transfer in photosystem I

In photosystem I (PSI) complexes at room temperature light induced electron transfer can proceed down multiple protein-cofactor branches, and the process can be an order of magnitude faster on one branch compared to the other. One factor that might contribute to this branch asymmetry is a tryptophan amino acid at position 673 on the psaB protein. This amino acid is located between two of the pigments involved in electron transfer on the psaB protein branch. The corresponding residue on the psaA protein branch is a glycine amino acid. Microsecond time-resolved step-scan FTIR difference spectroscopy at 77 K has been used to study isolated PSI complexes from wild type and a mutant where the tryptophan residue was changed to phenylalanine. Photoaccumulated FTIR difference spectra indicate changes in the protein structure upon mutation. In the mutant we also find that the electron transfer processes is inhibited following long periods of repetitive flash illumination at room temperature. This is due to double protonation of the pigment involved in electron transfer. However, we show that we can restore electron transfer functionality by incubating the light-treated mutant PSI samples in the presence of newly added (not protonated) pigment.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2014

Universal scheme for finite-probability perfect transfer of arbitrary multispin states through spin chains

In combination with the theories of open system and quantum recovering measurement, we propose a quantum state transfer scheme using spin chains by performing two sequential operations: a projective measurement on the spins of ‘environment’ followed by suitably designed quantum recovering measurements on the spins of interest. The scheme allows perfect transfer of arbitrary multispin states through multiple parallel spin chains with finite probability. Our scheme is universal in the sense that it is state-independent and applicable to any model possessing spin–spin interactions. We also present possible methods to implement the required measurements taking into account the current experimental technologies. As applications, we consider two typical models for which the probabilities of perfect state transfer are found to be reasonably high at optimally chosen moments during the time evolution. - Highlights: • Scheme that can achieve perfect quantum state transfer is devised. • The scheme is state-independent and applicable to any spin-interaction models. • The scheme allows perfect transfer of arbitrary multispin states. • Applications to two typical models are considered in detail.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Local heat transfer measurement in a volumetrically heated TPMS lattice using distributed optical fiber thermal sensing

As additive manufacturing continues to reduce design constraints on heat exchange geometries, methods for high-fidelity local heat transfer measurements in nonconventional channel geometries are critical to their continued development. This study presents a novel method for measuring local heat transfer performance in volumetrically heated lattices using a distributed optical fiber temperature sensor. A diamond-type triply periodic minimal surface (TPMS) lattice, 3D-printed from a conductive polymer, was Joule heated while it was convectively cooled with air. Temperature measurements were taken at the solid–fluid interface across 14 internal locations using a single optical fiber over the Reynolds number range 800–2750. The TPMS lattice achieved up to 312% higher heat transfer coefficients compared to developing flow in a straight tube. A Nusselt number correlation was developed for the diamond TPMS, which showed good agreement with data collected for comparable geometries available in literature. In conclusion, this study presents a robust and new method for experimental measurement of the heat transfer coefficient in complex geometries and helps to understand and quantify the exceptional performance of TPMS heat transfer geometries.

TPMS↗
DOE OSTI2018

A new model to study cell-to-cell transfer of αSynuclein in vivo

Highlights: • Parkinson's disease involved the loss of dopaminergic neurons associated with the accumulation of misfolded alpha-synuclein. • The neurodegeneration in Parkinson's disease spread through the brain by the transfer of alpha-synuclein from cell to cell. • The mechanisms involved alpha-synuclein secretion, uptake and spreading are not well understood. • In this study we developed a new model to monitor cell-to-cell transfer of alpha-Synuclein in vivo. Parkinson's disease (PD) compromises motor control due to the loss of dopaminergic neurons in the substantia nigra pars compacta. At the histopathological level, PD is characterized by the accumulation of Lewy bodies, large protein inclusions containing aggregated αSynuclein (αSyn). The progression of PD involves the spreading of αSyn misfolding through the brain mediated by a prion-like mechanism, where the protein is transferred between cells. Here we report that αSyn internalization is a dynamic process, where the protein transits through different sub-cellular compartments. Importantly, cells incorporating αSyn develop larger protein-like inclusions when compared to αSyn producing cells. We developed a new tool to monitor cell-to-cell transfer of αSyn in vivo using an adeno-associated viral (AAV) vector expressing αSyn fused to a red fluorescent protein in addition to soluble EGFP to label donor cells. Intra-nigral delivery of this reporter AAV construct allowed the visualization of αSyn incorporation into surrounding neurons. This work provides a new tool to study αSyn cell-to-cell transfer in vivo and may open new opportunities to study PD pathogenesis.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2026

Edge dislocation mediated anomalous charge transfer in face centered cubic high entropy alloys

The charge transfer in alloys dictates their structural and functional properties. The presence of the line defect can influence the charge transfer characteristics in alloys. The edge dislocation-volume misfit interaction in high entropy alloys is a critical area of interest concerning the development of accurate solid solution strengthening models for these materials. The evolution of the volume misfit of atoms is either studied empirically using Vegard's law or mechanistically using \emph{ab initio} calculations, without considering the effect of edge dislocation on charge transfer explicitly. In this work, we show the influence of edge dislocation on the charge transfer in CoCrFeMnNi, CoCrNi and CoNi using large-scale \emph{ab initio} calculations. The anomalous charge transfer characteristics, in terms of deviations from electronegativity trends, are demonstrated, which are dictated by electronegativity equalisation rather than pair-atom interactions. The deviation of atomic volume in the compressive and tensile stress regions of the edge dislocation is rationalised in terms of anomalous magneto-volume fluctuations in such alloys.

Ghosh, Swarnava [ORNL] (ORCID:0000000338005264)↗
DOE OSTI2022

The role of collisional energy transfer in the thermal and prompt dissociation of 1-methyl allyl

Collisional energy transfer plays a pivotal role in a-priori calculations of the pressure-dependent rate constants obtained from a master equation. However, accurate determinations of collisional energy transfer parameters are rare and so most kinetic studies rely on best-fits of these parameters to experimental measurements (if available) or estimates guided from literature studies. In this work, we have quantified the effect of the uncertainty in energy transfer parameters on the thermal and prompt dissociation kinetics of a resonance stabilized radical, 1-methyl allyl (1MA), of relevance to the combustion of 1- and 2-butene isomers. Simulations using literature kinetics models were performed to assess the impact of these uncertainties on flame propagation and speciation data in laminar flames of 1- and 2-butene. Analyses of the uncertainty propagated by the energy transfer parameters for 1MA dissociation to the flame simulations, in particular the laminar flame speed, indicate an intricate coupling between the kinetics of 1MA dissociation (chain propagation) and its reaction with H-atoms (chain-termination). Ab-initio based theoretical calculations were also performed to obtain pressure-dependent kinetics for the reaction of 1MA with H-atoms. Lastly, theoretically calculated energy transfer parameters were used to best characterize the kinetics and branching between the chain propagating 1MA dissociation and the chain-terminating reaction 1MA + H.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗