Dissertations / Theses on the topic 'General Chemical Engineering'
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Asghari, Amir Kasra. "Microstructural engineering of cakes." Thesis, University of Birmingham, 2017. http://etheses.bham.ac.uk//id/eprint/7757/.
Full textJohn, Unyime Edet. "Chemical performance of cement stabilised contaminated clay." Thesis, University of Birmingham, 2011. http://etheses.bham.ac.uk//id/eprint/1453/.
Full textChen, Jay-San. "Standardisation of flexure testing of engineering ceramics." Thesis, University of Warwick, 2000. http://wrap.warwick.ac.uk/67042/.
Full textChitez, Adriana. "Coupled thermo-hygro-chemical modelling of self-healing processes in cementitious materials." Thesis, Cardiff University, 2014. http://orca.cf.ac.uk/70906/.
Full textSmith, Gregory K. "Simulations of chemical catalysis." Thesis, The University of New Mexico, 2014. http://pqdtopen.proquest.com/#viewpdf?dispub=3612623.
Full textThis dissertation contains simulations of chemical catalysis in both biological and heterogeneous contexts. A mixture of classical, quantum, and hybrid techniques are applied to explore the energy profiles and compare possible chemical mechanisms both within the context of human and bacterial enzymes, as well as exploring surface reactions on a metal catalyst. A brief summary of each project follows.
Project 1 - Bacterial Enzyme SpvC
The newly discovered SpvC effector protein from Salmonella typhimurium interferes with the host immune response by dephosphorylating mitogen-activated protein kinases (MAPKs) with a β-elimination mechanism. The dynamics of the enzyme substrate complex of the SpvC effector is investigated with a 3.2 ns molecular dynamics simulation, which reveals that the phosphorylated peptide substrate is tightly held in the active site by a hydrogen bond network and the lysine general base is positioned for the abstraction of the alpha hydrogen. The catalysis is further modeled with density functional theory (DFT) in a truncated active-site model at the B3LYP/6-31 G(d,p) level of theory. The truncated model suggested the reaction proceeds via a single transition state. After including the enzyme environment in ab initio QM/MM studies, it was found to proceed via an E1cB-like pathway, in which the carbanion intermediate is stabilized by an enzyme oxyanion hole provided by Lys104 and Tyr158 of SpvC.
Project 2 - Human Enzyme CDK2
Phosphorylation reactions catalyzed by kinases and phosphatases play an indispensable role in cellular signaling, and their malfunctioning is implicated in many diseases. Ab initio quantum mechanical/molecular mechanical studies are reported for the phosphoryl transfer reaction catalyzed by a cyclin-dependent kinase, CDK2. Our results suggest that an active-site Asp residue, rather than ATP as previously proposed, serves as the general base to activate the Ser nucleophile. The corresponding transition state features a dissociative, metaphosphate-like structure, stabilized by the Mg(II) ion and several hydrogen bonds. The calculated free-energy barrier is consistent with experimental values.
Project 3 - Bacterial Enzyme Anthrax Lethal Factor
In this dissertation, we report a hybrid quantum mechanical and molecular mechanical study of the catalysis of anthrax lethal factor, an important first step in designing inhibitors to help treat this powerful bacterial toxin. The calculations suggest that the zinc peptidase uses the same general base-general acid mechanism as in thermolysin and carboxypeptidase A, in which a zinc-bound water is activated by Glu687 to nucleophilically attack the scissile carbonyl carbon in the substrate. The catalysis is aided by an oxyanion hole formed by the zinc ion and the side chain of Tyr728, which provide stabilization for the fractionally charged carbonyl oxygen.
Project 4 - Methanol Steam Reforming on PdZn alloy
Recent experiments suggested that PdZn alloy on ZnO support is a very active and selective catalyst for methanol steam reforming (MSR). Plane-wave density functional theory calculations were carried out on the initial steps of MSR on both PdZn and ZnO surfaces. Our calculations indicate that the dissociation of both methanol and water is highly activated on flat surfaces of PdZn such as (111) and (100), while the dissociation barriers can be lowered significantly by surface defects, represented here by the (221), (110), and (321) faces of PdZn. The corresponding processes on the polar Zn-terminated ZnO(0001) surfaces are found to have low or null barriers. Implications of these results for both MSR and low temperature mechanisms are discussed.
Masum, Shakil Al. "Modelling of reactive gas transport in unsaturated soil : a coupled thermo-hydro-chemical-mechanical approach." Thesis, Cardiff University, 2012. http://orca.cf.ac.uk/38159/.
Full textHindley, Sarah. "Atomic layer deposition and metal organic chemical vapour deposition of materials for photovoltaic applications." Thesis, University of Liverpool, 2014. http://livrepository.liverpool.ac.uk/16313/.
Full textTang, Yiping. "A study of fluid behavior by a general analytical solution of the Ornstein-Zernike equation." Thesis, National Library of Canada = Bibliothèque nationale du Canada, 1997. http://www.collectionscanada.ca/obj/s4/f2/dsk3/ftp04/nq26141.pdf.
Full textParrilla, Gutierrez Juan Manuel. "Investigating automated chemical evolution of oil-in-water droplets." Thesis, University of Glasgow, 2016. http://theses.gla.ac.uk/7744/.
Full textChippendale, Richard. "Modelling of the thermal chemical damage caused to carbon fibre composites." Thesis, University of Southampton, 2013. https://eprints.soton.ac.uk/361708/.
Full textHowell, Bill. "Physical and chemical aspects of the solvent extraction of uranium by a tertiary amine." Thesis, University of Ottawa (Canada), 1986. http://hdl.handle.net/10393/4574.
Full textLLoyd-Evans, Nellie. "Studies on the survival and chemical disinfection of human rotavirus (Wa) on inanimate surfaces." Thesis, University of Ottawa (Canada), 1986. http://hdl.handle.net/10393/4711.
Full textMoheb, Ahmad. "A general study of electrodialysis processes in a cell fitted with an organic membrane." Thesis, Imperial College London, 1997. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.266498.
Full textHasan, Muhammad Sami. "Phosphate glass fibre reinforced composite for bone repair applications : investigation of interfacial integrity improvements via chemical treatments." Thesis, University of Nottingham, 2012. http://eprints.nottingham.ac.uk/12777/.
Full textPanjapornpon, Chanin Soroush Masoud. "Model-based controller design for general nonlinear processes /." Philadelphia, Pa. : Drexel University, 2005. http://dspace.library.drexel.edu/handle/1860/611.
Full textHolavanhalli, Jayatirtha. "Growth and characterization of ZnSe on GaAs and Si substrates using organic chemical vapour deposition technique." Thesis, McGill University, 1989. http://digitool.Library.McGill.CA:80/R/?func=dbin-jump-full&object_id=55608.
Full textElhag, Faisal Abdalla. "Density-damage relationships and chemical control of the Northern corn rootworm, Diabrotica barberi (Coleoptera : Chrysomelidae), in Quebec." Thesis, McGill University, 1987. http://digitool.Library.McGill.CA:80/R/?func=dbin-jump-full&object_id=74045.
Full textFinstad, Casey Charles. "Gas phase surface preparation and activation of silicon using ultraviolet activated chemistries." Diss., The University of Arizona, 2004. http://hdl.handle.net/10150/280695.
Full textZhang, Xiaohong. "Chemical mechanical polishing and grinding of silicon wafers." Diss., Manhattan, Kan. : Kansas State University, 2007. http://hdl.handle.net/2097/475.
Full textIshola, A. "Advanced safety methodology for risk management of petroleum refinery operations." Thesis, Liverpool John Moores University, 2018. http://researchonline.ljmu.ac.uk/7984/.
Full textGlavan, Ana. "Chemical Approaches to the Surface Engineering of Paper and Cellulose-Based Materials for Microfluidics, Electronics and Low-Cost Diagnostics." Thesis, Harvard University, 2016. http://nrs.harvard.edu/urn-3:HUL.InstRepos:26718749.
Full textChemistry and Chemical Biology
Malik, Nur Hafizah. "Microstructural development of high solid food systems during freeze-drying." Thesis, University of Birmingham, 2018. http://etheses.bham.ac.uk//id/eprint/8664/.
Full textSandells, Jamie Ian. "Mathematical modelling of planar solid oxide fuel cells." Thesis, University of Birmingham, 2014. http://etheses.bham.ac.uk//id/eprint/4908/.
Full textLiu, Li. "Computational fluid dynamics modelling of complex fluid flow in stirred vessels." Thesis, University of Birmingham, 2014. http://etheses.bham.ac.uk//id/eprint/4753/.
Full textDay, George. "The immobilisation of Caesium and Strontium from nuclear waste captured by IONSIV." Thesis, University of Birmingham, 2018. http://etheses.bham.ac.uk//id/eprint/8206/.
Full textChen, Ziyu. "The crystallization of poly(ethylene terephthalate) studied by thermal analysis and FTIR spectroscopy." Thesis, University of Birmingham, 2013. http://etheses.bham.ac.uk//id/eprint/4251/.
Full textLiu, Yinzhe. "Low melting point alkali metal borohydride mixtures for hydrogen storage." Thesis, University of Birmingham, 2018. http://etheses.bham.ac.uk//id/eprint/8447/.
Full textWong, Yuen Mei. "Optimising the plastic optical fibre evanescent field biofilm sensor." Thesis, Liverpool John Moores University, 2008. http://researchonline.ljmu.ac.uk/5906/.
Full textWaugh, William. "Development of a new manufacturing method of electrodes for solid oxide fuel cells." Thesis, Edinburgh Napier University, 2010. http://researchrepository.napier.ac.uk/Output/3750.
Full textMatthews, Samuel Aaron 1962. "High pressure biomass liquefaction in a short-residence time autoclave." Thesis, The University of Arizona, 1990. http://hdl.handle.net/10150/277800.
Full textMobed, Maryam. "In-vitro and in-vivo characterization of carboxymethylchitin-coated liposomes." Thesis, McGill University, 1996. http://digitool.Library.McGill.CA:80/R/?func=dbin-jump-full&object_id=42098.
Full textStavrinides, Alexander James. "Isothermal microwave biology : catalysis and fermentation." Thesis, Liverpool John Moores University, 2012. http://researchonline.ljmu.ac.uk/6110/.
Full textRoberts, Joseph. "Synthesis and characterisation of nanoscale oxides for energy applications." Thesis, University of Liverpool, 2014. http://livrepository.liverpool.ac.uk/2005979/.
Full textde, Sá Ribeiro Albina Maria. "Studies of gas-liquid flow in bends." Thesis, University of Birmingham, 1994. http://etheses.bham.ac.uk//id/eprint/5069/.
Full textZhang, Yuning. "Analysis of radial oscillations of gas bubbles in Newtonian or viscoelastic mediums under acoustic excitation." Thesis, University of Warwick, 2012. http://wrap.warwick.ac.uk/55427/.
Full textCurnick, Oliver J. "Ionomer-stabilised Pt and Pt-Ti bimetallic electrocatalysts for the proton exchange membrane fuel cell." Thesis, University of Birmingham, 2012. http://etheses.bham.ac.uk//id/eprint/3732/.
Full textHeidari, Ali. "Numerical simulation of deflagration to detonation transition in hydrogen explosion." Thesis, Kingston University, 2012. http://eprints.kingston.ac.uk/23725/.
Full textMalik, Shoaib Ahmad. "Damage detection using self-sensing composites." Thesis, University of Birmingham, 2011. http://etheses.bham.ac.uk//id/eprint/1750/.
Full textWitte, Christian. "Micromanipulation in microfluidics using optoelectronic and acoustic tweezing." Thesis, University of Glasgow, 2015. http://theses.gla.ac.uk/6391/.
Full textTrimeloni, Thomas. "Accelerating Finite State Projection through General Purpose Graphics Processing." VCU Scholars Compass, 2011. http://scholarscompass.vcu.edu/etd/175.
Full textMarigo, Michele. "Discrete element method modelling of complex granular motion in mixing vessels : evaluation and validation." Thesis, University of Birmingham, 2012. http://etheses.bham.ac.uk//id/eprint/3402/.
Full textAldarmaki, Naeema Ibrahim Karam Al-Darmaki. "Extraction and enrichment of minor lipid components of palm fatty acid distillate using supercritical carbon dioxide." Thesis, University of Birmingham, 2012. http://etheses.bham.ac.uk//id/eprint/3621/.
Full textParihar, Arun K. "Greenhouse gas emissions and strategies for mitigation : opportunities in agriculture and energy sector." Manhattan, Kan. : Kansas State University, 2009. http://hdl.handle.net/2097/2066.
Full textFang, Haitao. "Low Temperature and High Salt Concentration Effects on General CO2 Corrosion for Carbon Steel." Ohio : Ohio University, 2006. http://www.ohiolink.edu/etd/view.cgi?ohiou1163794555.
Full textMee, Stephen J. "The synthesis, characterisation and properties of self- assembled hollow and low density microspheres." Thesis, University of Birmingham, 2011. http://etheses.bham.ac.uk//id/eprint/3116/.
Full textGhahari, Seyed Majid. "In situ synchrotron x-ray characterisation and modelling of pitting corrosion of stainless steel." Thesis, University of Birmingham, 2012. http://etheses.bham.ac.uk//id/eprint/3269/.
Full textCao, Chundi. "In situ infared [i.e. infrared] studies of catalytic partial oxidation." Diss., Manhattan, Kan. : Kansas State University, 2008. http://hdl.handle.net/2097/887.
Full textBourquin, Yannyk Parulian Julian. "Shaping surface waves for diagnostics." Thesis, University of Glasgow, 2012. http://theses.gla.ac.uk/4167/.
Full textCruz, Jimenez Juan Carlos. "Hydrolases on fumed silica : conformational stability studies to enable biocatalysis in organic solvents." Diss., Manhattan, Kan. : Kansas State University, 2010. http://hdl.handle.net/2097/3648.
Full textCallaghan, Fergal James. "Co-digestion of agricultural and industrial wastes." Thesis, University of Birmingham, 1998. http://etheses.bham.ac.uk//id/eprint/3601/.
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