Global ETD Search
Search theses and dissertations gathered from participating repositories worldwide. Every result links back to the library that holds it. No account is needed.
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Showing 1 to 20 of 46 for “"chemical mechanism"”.
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A chemical mechanism for fullerenes C₆₀ and C₇₀ formation with kinetic modeling of their synthesis in flames
… Institute of Technology, Dept. of Chemical Engineering, 1993.
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On the chemical mechanism of assembly of the tyrosyl radical-dinulcear iron cluster cofactor of E. coli ribonucleotide reductase
Thesis (Ph. D.)--Massachusetts Institute of Technology, Dept. of Chemistry, 1993.
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Jp-8 Surrogates For Diesel Engine Application: Development, Validation, And Cfd Simulation
… a limited number of fuel components so that its chemical mechanism could be developed for its use with computational fluid dynamics (CFD) codes for enabling time-efficient diesel engine cycle simulation. In order to achieve this goal, a new approach was developed for the formulation of surrogate …
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Mechanistic Studies of the Chemical Vapor Deposition of Ceramic and Metal Films From Organometallic Precursors
… been carried out in parallel with studies of the chemical mechanism responsible for its conversion to titanium carbide under CVD conditions. A kinetic isotope effect $(k\sb{\rm\alpha (H)}/k\sb{\rm\alpha (D)} = 5.2 \pm 0.4)$ upon deuterating the alkyl groups at the $\alpha$ positions provides clear …
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Multiscale Simulation of Copper Nucleation on Gold
… substrate code. Further analysis of the chemical mechanism and simulation model were earned out using results of the resistive substrate simulations. It was found that the height and uniformity of nucleation and growth are highly dependent on the applied potential, and that the presence …
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Characterization of Redox Active Natural Compounds in Chlamydia Infection
… (EC50 41.6 μM). We will present data on the chemical mechanism of action and cross-talk of redox pathways induced by Ct infection and spilanthol treatment resulting in inhibition of Ct infection in addition to the use of global proteomics to determine if any signaling pathways of interest are …
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Improving the understanding of the influence of emissions of biogenic volatile organic compounds on climate.
… This thesis assesses the requirements for a BVOC chemical mechanism to be “state-of-the-art”, given the recent advances in chemical understanding. I further examine how updating the description of BVOC chemistry affects firstly simulated atmospheric composition and secondly the climatic impact of …
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Laboratory measurements and modeling of trace atmospheric species
… species play a major role in many physical and chemical processes in the atmosphere. Improving our understanding of the impact of each species requires a combination of laboratory exper- imentation, field measurements, and modeling. The results presented here focus on spectroscopic and kinetic …
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The versatile E. coli adaptive response protein AlkB mitigates toxicity and mutagenicity of etheno-, ethano-, and methyl-modified bases in vivo
… the protein possesses a second, distinct chemical mechanism through which it can repair another class of lesions, the etheno-adducts formed by the reaction of DNA with metabolites of the carcinogen vinyl chloride or with breakdown products generated by lipid oxidation. In this case, direct …
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Plasma Assisted Ignition in a Three-dimensional Scramjet Combustor with a Photon-preserving Radiation Model
… the biggest contribution of this research. A new chemical mechanism has been created that incorporates high energy states for nitrogen and oxygen. This code was applied to examine how NRPD is affected by high-speed fluid flows and different electrode geometries. In quiescent simulations, the …
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Predictive modeling of combustion processes
… approach and developed the software Reaction Mechanism Generator (RMG), which generates chemical mechanism for oxidation and pyrolysis of a given fuel under a set of user-defined physical conditions. RMG uses group additivity values to generate thermochemistry of molecules and has a database …
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Enabling Efficient Uncertainty Quantification of Turbulent Combustion Simulations via Kinetic Dimension Reduction
… expensive problem especially for large kinetic mechanisms and expensive turbulent combustion simulations. Various surrogate model and dimension reduction techniques have previously been applied in order to reduce the cost of forward uncertainty propagation in combustion simulations, but these …
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Combustion simulations in Diesel engines using reduced reaction mechanisms
… Its reaction rate was obtained from a detailed mechanism and combined with a presumed probability density function (pdf). The intrinsic low-dimensional manifold (ILDM) method was used as a chemistry model. It is an automatic reduction of a detailed chemical mechanism based on a local timescale …
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Ab initio modeling of complex aqueous and gaseous systems containing nitrogen
… high-temperature combustion. Understanding the chemical behavior of nitrogen-containing species under a variety of conditions and in multiple phases is critical to accurately modeling system behavior. The further ability to model system behavior based solely on a first principles approach would …
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Micro-physical modeling of aircraft exhaust plumes and condensation Trails
… It includes a unified tropospheric-stratospheric chemical mechanism that incorporates heterogeneous chemistry. Micro-physical processes are considered throughout the entire plume lifetime. The dynamics of the plume are solved simultaneously using an operator splitting method. The plume model is …
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Conditional source-term estimation methods for turbulent reacting flows
… Estimation (CSE) methods are used to obtain chemical closure in turbulent combustion simulation. A Laminar Flamelet Decomposition (LFD) and then a Trajectory Generated Low-Dimensional Manifold (TGLDM) method are combined with CSE in Reynolds-Averaged Navier Stokes (RANS) simulation of …
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Evolution of Enzymatic Activities in the OMPDC Suprafamily: Discovery, Design and Evolution of 3-Keto-L-Gulonate 6-Phosphate Decarboxylase
… intermediate in the context of RPE). The mechanism of the KGPDC-catalyzed reaction was determined, and it involves Mg2+-stabilization of an enediolate intermediate and a unique proton-relay system that provides the proton source for catalysis. KGPDC, like members of the OMPDC suprafamily, …
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Biofuels & atmospheric chemistry: what can a global model tell us about our future decisions?
… response of ozone turns out to depend on local chemical conditions. To evaluate the global model, I use data from the OP3 field campaign in Malaysia and compare it with output from the model chemical mechanism. The mechanism is able to reproduce NOx and ozone measurements well, though is more …
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Structural Insights into TRIM21 Ubiquitination Mechanisms
… and provides a generic E2-specific recruitment mechanism for RING E3s. In addition, I have determined how TRIM21 forms a K63-linked ubiquitin chain on itself. By analyzing a catalytically trapped structure showing the initiation of TRIM21 RING-anchored ubiquitin chain elongation, I have …
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Structural and Mechanistic Studies on N-Hydroxylating Monooxygenases Involved in Siderophore Biosynthesis
… and NbtG from Nocardia farcinica. The detailed chemical mechanism for flavin oxidation in SidA was elucidated for formation of the C4a-hydroperoxyflavin, deprotonation of L-ornithine, and for the chemical steps of hydrogen peroxide elimination and water elimination. This was performed through a …
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