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Theses/Dissertations

Chemical engineering

Retrospective Theses and Dissertations

2005

Articles 1 - 5 of 5

Full-Text Articles in Engineering

Force Computations In Automated Docking , Chandrika Mulakala Jan 2005

Force Computations In Automated Docking , Chandrika Mulakala

Retrospective Theses and Dissertations

Automated docking refers to the problem of computing the optimal complementary fit of two molecules---a macromolecular receptor such as DNA or protein and a small molecule of interest (ligand). AutoDock is a docking software that computes the receptor-ligand binding energy to rank docked ligands. In this work, AutoDock's grid-based method for energy evaluation was exploited to complement the binding energies with computed forces on docked ligand atoms. These forces and energies helped to provide insights into enzyme-substrate interaction mechanisms of three different enzymes--- Hypocrea jecorina Cel7A, a cellobiohydrolase, Fusarium oxysporum Cel7B, an endoglucanase, and Saccharomyces cerevisiae alpha-1,2-mannosidase. Cel7A ...


Continuous-Time Block-Oriented Nonlinear Modeling With Complex Input Noise Structure , Dongmei Zhai Jan 2005

Continuous-Time Block-Oriented Nonlinear Modeling With Complex Input Noise Structure , Dongmei Zhai

Retrospective Theses and Dissertations

The continuous-time closed-form algorithms to sinusoidal input changes are proposed and presented for single-input, single-output (SISO) Hammerstein and Wiener systems with the first-order, second-order, and second-order plus lead dynamics. By simulation on theoretical Hammerstein and Wiener systems, the predicted responses agree exactly with the true process values. They depend on only the most recent input change. The algorithms to SISO Hammerstein and Wiener systems can be conveniently extended to the multiple-input, multiple-output (MIMO) systems as shown by the two-input, two-output examples and demonstrated by the simulated seven-input, five-output continuous stirred tank reactor (CSTR). The predictions and the simulated theoretical responses ...


Design Of Catalytic Domains Within Organosulfonic Acid-Functionalized Mesoporous Silica , Isa Kipkoech Mbaraka Jan 2005

Design Of Catalytic Domains Within Organosulfonic Acid-Functionalized Mesoporous Silica , Isa Kipkoech Mbaraka

Retrospective Theses and Dissertations

Organic-inorganic hybrid mesoporous silicas were synthesized via nonionic supramolecular assembly using the co-condensation synthesis technique with the intention of understanding the catalytic domain as well as developing strategies to control the catalytic functionalities at the molecular level. Esterification of free fatty acids in natural oils and fats was used to probe the catalytic activity of the synthesized acid-modified mesoporous catalysts. Application of solid acid catalysts in such reaction systems can possibly simplify the manufacturing process, reducing production costs, as well as eliminate environmental hazards posed by toxic wastes generated in homogeneous catalyzed reactions;The catalytic performance of the functionalized mesoporous ...


Synthesis And Characterization Of Nanostructured Aluminas , Weihua Deng Jan 2005

Synthesis And Characterization Of Nanostructured Aluminas , Weihua Deng

Retrospective Theses and Dissertations

In the work, mesoporous aluminas were produced by nonionic supramolecular templating and characterized to determine the stability of their physical structure during extended calcination at elevated temperatures. The effect of synthesis temperature on the physical structure of these materials and the resulting thermal evolution from synthesized aluminum hydroxide to transitional alumina was studied using thermogravimetric analysis. A high resolution multiple quantum magic angle spinning NMR spectroscopy method was used to determine quantitatively the evolution of the aluminum coordination during the thermal processing. The mesoporous alumina exhibited high stability upon prolonged heating, which is essential for their future applications in catalytic ...


Mechanistic Insight Into The Production Of Ethylene Glycol And Propylene Glycol From Biorenewable Resources , Daniel George Lahr Jan 2005

Mechanistic Insight Into The Production Of Ethylene Glycol And Propylene Glycol From Biorenewable Resources , Daniel George Lahr

Retrospective Theses and Dissertations

The production of ethylene glycol and propylene glycol from biorenewable resources, i.e. sorbitol, has been parametrically examined numerous times. However, the current selectivity is too low to be economically feasible. In order to develop improved catalyst systems, a better understanding of the reaction mechanism is required. Sorbitol, due to its many functional groups is quite complex. Thus, in order to begin understanding of this system, analysis of the products is required. The study of the degradation of the product glycols and reaction of glycerol under hydrogenolysis conditions gives foundational insight. The effects of pH, competitive adsorption, and product degradation ...