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 47 for “"chemical mechanisms"”.
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Large scale simulation and analysis to understand enzymatic chemical mechanisms
The full stack approach, from Biochemical Network Simulation to Quantum Mechanics, is developed and utilized to understand in this thesis to understand enzymatic mechanism. The story falls into two segments that highlight two different aspects of enzymatic mechanisms. The first is the determination …
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Predictive chemical kinetics for auto ignition of fuel blends
Predictive chemical kinetics plays an important part in the study of chemical systems by reducing the need for expensive experiments. The size and complexity of modem chemical mechanisms increasingly require the use of automated mechanism generators, such as the Reaction Mechanism Generator (RMG). …
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Integrated pressure-dependence in automated mechanism generation : a new tool for building gas-phase kinetic models
… combustion engines, involve complex, gas-phase chemical mechanisms with hundreds of species and thousands of reactions. Building complete, explicit chemical models by-hand for these systems is exceedingly difficult. The bias and intuition of the developers figure strongly in the resultant …
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Isolation of Recessive Temperature Sensitive Mutants on the Third Chromosome of <em>Drosophila melanogaster</em>.
… extent of our knowledge of genetic and bio-chemical mechanisms has been derived largely from studies utilizing microorganisms, and more specifically a class of microbial mutants known as conditional lethal mutants. These mutations, which allow survival in a "permissive" environment, but …
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Mechanisms and Intermediates of Iron Bleomycin Catalyzed Oxidations
… details of this activation and the exact chemical nature of the resulting intermediate has remained largely undefined. The ability of ferric bleomycin to use hydroperoxy compounds and mediate the oxidation of small organic substrates in vitro has been utilized in the design of mechanistic …
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Utilizing bioinspired metal-coordinate bonding in the solidification of soft gels via crosslinking, dehydration and mineralization
… in understanding the underlying physical-chemical mechanisms that control the change in properties during such biological material transitions. Hence, in this thesis, we utilized polymers in combination with metal-coordinating ligands to form various types of metal-crosslinked networks as …
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Uncertainty analysis in automatic reaction mechanism generation : neopentyl + O₂
The process of building accurate chemical mechanisms for hydrocarbon oxidation systems is difficult since these mechanisms can have hundreds of species and thousands of reactions. Computer programs have recently been developed to construct these models automatically, but until this work, these …
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THE BIOSYNTHSIS OF QUERCETIN IN BUCKWHEAT
The intriguing question of the chemical mechanisms by means of which the higher plants synthesize the multitude of components found in their tissues, has been the subject of speculation since the beginnings of the systematic study of organic chemistry. Schemes have been devised to account for the …
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Predicting Chemical Reactions at the MechanisticLevel through Deep Reinforcement Learning
… in chemistry. Previous work has mostly targeted chemical product prediction only, but did not elucidate any mechanisms or elementary steps from which the reaction proceeds. Here, we attempt to predict chemical mechanisms via deep reinforcement learning. We first define a new type of graph …
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Biological adhesion in wet environments: adaptations and mechanisms
Physiochemical conditions in water are fundamentally different to those in air; hence, organisms require special adaptations to adhere in wet environments. In my thesis, I have investigated three study systems to elucidate mechanisms for adhesion under wet conditions. In Chapters 2 and 3, I explore …
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Combustion Simulations Using Graphic Processing Units
… platform to solve complex problems involving chemically reacting flows. In the present study, computer programs for combustion simulations with detailed chemical kinetic mechanisms were compiled in the Compute Unified Device Architecture (CUDA) language for NVIDIA GPU architecture. Ignition …
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Computational Strategies for Faster Combustion Simulations with Detailed Chemistry
… commonly use simplified versions of the chemical reaction mechanisms. But utilization of simplified chemical models comes with the associated inaccuracy while saving computational time.;In the present study the virtues of the chemical reactor network (CRN) approach are investigated and a …
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Formation mechanisms of combustion chamber deposits
… is developed for examining the physical and chemical processes that contribute to the formation of combustion chamber deposits. First, a hypothesis for the general mechanism of deposit formation is developed from a review of previous work on this issue. The key features of this mechanism are …
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Study of deposit formation inside diesel injectors nozzles
… results. Models for the physical processes and chemical mechanisms responsible for the deposit formation are developed. These models are incorporated into a integrated software package to facilitate calculations of deposit formation rates under different conditions. A benchscale test rig is also …
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Theoretical and experimental studies of heterogeneous chemical processes leading to stratospheric ozone depletion
The microscopic chemical mechanisms of heterogeneous reactions involving HC on crystalline ice and nitric acid trihydrate (NAT) are of fundamental interest to physical chemists, because such reactions yield "active" chlorine compounds that are readily photolyzed to yield radicals responsible for …
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A Radiative Model for the Study of the Feedback Mechanism between Photolytic Aerosols and Solar Radiation
… global models that account for more complicated chemical mechanisms, wet and dry deposition phenomena, and interactions and feedback mechanisms between meteorology and atmospheric chemistry. The purpose of this study is to ascertain the sensitivity of the solar radiative field in the atmosphere …
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Assessing Biofiltration without Ozonation for Removal of Trihalomethane Precursors in Drinking Water at the Beaver Water District Drinking Water Treatment Plant
… to DOC and thus NOM was sorbed by physical-chemical mechanisms. Weak linear correlations observed between NOM surrogates and TTHMFP (R2 < 0.27) during the active nitrification period in the RSSCTs indicate that these surrogates are not useful for monitoring THM precursor removal in …
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Pheromone chemistry and reproductive isolation in the subfamily Lamiinae (Coleoptera: Cerambycidae)
Research on the chemical ecology of cerambycid beetles has revealed that the pheromone chemistry of related species is often highly conserved. Sympatric species often share pheromone components, even having identical attractant pheromones. For example, many cerambycines native to different …
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Flux of cadmium through a laboratory food chain (media-algae-mussel) and its effects
… to make valid deductions, more information about chemical mechanisms and background ecophysiological data is needed, otherwise accumulation reports may become misleading. It was found that the best growth and accumulation results were achieved by harvesting algae from a zinc deficient media …
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Cell Topology Change by the Physical Engagement of Neighboring Cytoskeletal Networks
… and interconvert through both physical and chemical mechanisms, but how these interactions modulate overall cell shape remains unclear. My research examined the metaphase furrowing mechanism of the syncytial Drosophila embryo. Prior to furrowing, an actin cap, consisting of Sponge (Spg, a …
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