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 35 for “"Chemical models"”.
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Synthesis of Chemical Models of Hydrolase Enzymes for Intramolecular Catalysis.
<p>Most nuclease enzymes can hydrolyze phosphoester bonds (in DNA and RNA) by using metal ions cofactors that coordinate and activate water molecules in the enzymes' active sites. However, there are some hydrolase enzymes (including nucleases) that can function without the aid of metal ions. …
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Stability and robust behaviour across classes of biological and chemical models
… The applications examined are biological and chemical, and as such there are signi�cant uncertainties in any mathematical representation of them. While the qualitative relationships that de�ne a biological or chemical system may be well understood, it is often di�cult to obtain accurate …
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Chemical models for, and the role of data and provenance in, an atmospheric chemistry community
… first, the development of computational models of the troposphere (i.e. in silico experiments); and secondly, provenance capture and representation for data produced by these computational models. The research was conducted using an ethnographic approach, seeking to develop in-depth …
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Chemical models for, and the role of data and provenance in, an atmospheric chemistry community
… first, the development of computational models of the troposphere (i.e. in silico experiments); and secondly, provenance capture and representation for data produced by these computational models. The research was conducted using an ethnographic approach, seeking to develop in-depth …
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Investigation of FAD Chemical Models to Study the Monoamine Oxidase Catalyzed Oxidation of Cyclic Tertiary-Allylamines
… enzymes have relied in part on the use of FAD chemical models. The efforts described in this dissertation focus on the chemical model approach to investigate the mechanism of the monoamine oxidase (MAO) catalyzed oxidation of the cyclic tertiary allylamine …
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Adaptive Finite Element Methods for Parameter Identification Problems
… in fluid dynamics and to estimation of chemical models in multidimensional reactive flow problems.
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Numerical investigation of effects of pressure and chemistry on characteristics of turbulent premixed flames
… finite-rate chemistry, indicating that complex chemical models may be more appropriate.
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Influence of protein and solvent environments on quantum chemical properties of photosynthesis enzymes and photoreceptors
This thesis contains quantum chemical models and force field calculations for the RuBisCO isotope effect, the spectral characteristics of the blue-light sensor BLUF and the light harvesting complex II. The work focuses on the influence of the environment on the corresponding systems. For RuBisCO, …
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Thermodynamics of oxygen ordering in YBa₂Cu₃O₆₊
… response function, (ax/O,a)T, Ca is the chemical potential), which is sensitive to the oxygen configuration and which can be calculated by any candidate theory of the oxygen thermodynamics. Several existing theoretical models for the oxygen ordering thermodynamics are presented and …
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Assessment of disparate strategies for octane prediction
… production process. Currently, empirical octane models are used exclusively for this purpose. Octane is a measure of the spontaneous autoignition propensity of a fuel-air mixture and it is quantified using a specific engine-based test method. This research project was founded on the premise that …
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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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Ab initio Calculations of Optical Rotation
… (DFT) are highly regarded as robust quantum chemical methods for accurately predicting a wide variety of properties, such as molecular structures, thermochemical data, vibrational spectra, etc., but there has been little focus on the theoretical prediction of optical rotation. This property, …
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Tholins: A Gas Phase Computational Study of Methanimine and Related Species
… atmospheric chemistry. To do this, a gas phase chemical model is employed. The expected outcomes of the computational work are threefold: 1) determine the major formation and destruction reactions for MA and related species, 2) obtain the most up-to-date rate coefficients for those reactions, …
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Computer simulation of radio-frequency methane/hydrogen plasmas and their interaction with GaAs Surfaces
… results were discussed in terms of physical and chemical models of particle/surface interactions in addition to the predictions for energies, angles and relative fluxes to the substrate of the various plasma species. The model consisted of a Monte Carlo code which followed electrons and ions …
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The chemical speciation of potential dermally-absorbed copper-based antiinflamatory drugs
… trend of the different species of the chemical models was similar as pH was increased from 2 to 11. Molecular mechanics calculations were used to propose the geometry of the solution species based on the strain energy of each of the possible geometries. Out of four possible coordination …
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Impact modification of Mercury's mantle composition
… the consequences of a more realistic chemical model on the evolution of the ejected material. We suggest that the majority of condensation within the expanding vapor plume can be modeled as an equilibrium process following homogeneous nucleation of refractory phases leading to larger …
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Unstructured technology for high speed flow simulations
… mesh topologies are presented. In the thermo-chemical modeling, particular attention is paid to the modeling of the chemical source terms, modeling of equilibrium thermodynamics, and the modeling of the non-equilibrium vibrational energy source terms. In this work, nonequilibrium …
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Novel approaches to explore mechanisms of epileptic seizures - optogenetic and chemogenetic manipulation of hippocampal circuitry
… seizures (epileptiform bursts) in acute chemical models in vitro and in vivo. GABAergic inhibition was abolished creating a strong excitatory drive among principal neurons in mainly area CA3 of the hippocampus. Under these conditions, we showed that we could inhibit hypersynchronized …
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Bioavailable Iron in Equatorial Pacific Ocean Aerosol Samples
… size aerosol samples. A typical analysis of photochemical reaction with addition of EDs can be performed in five minutes. Results indicate that Fe(III) is reduced in the presence of light with ED that are already present in the collected aerosols, the external additions of ED have an enhancing …
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