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Steele, Aaron J. "Collective behavior in chemical systems". Morgantown, W. Va. : [West Virginia University Libraries], 2007. https://eidr.wvu.edu/etd/documentdata.eTD?documentid=5386.
Pełny tekst źródłaTitle from document title page. Document formatted into pages; contains vii, 126 p. : ill. (some col.) + video files. Includes supplementary video files in a zip file. Includes abstract. Includes bibliographical references.
Degrand, Elisabeth. "Evolving Chemical Reaction Networks". Thesis, KTH, Skolan för elektroteknik och datavetenskap (EECS), 2019. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-257491.
Pełny tekst źródłaEtt mål med syntetisk biologi är att genomföra användbara funktioner med biokemiska reaktioner, antingen genom omprogrammering av levande celler eller programmering av artificiella vesiklar. I detta perspektiv anser vi Chemical Reaction Networks (CRNs) som ett programmeringsspråk. Det senaste arbetet har visat att kontinuerliga CRNs med dynamik som beskrivs av vanliga differentialekvationer är Turingkompletta. Det betyder att en funktion över de realla talen som kan beräknas av en Turing-maskin i godtycklig precision, kan beräknas av en CRN över en ändlig uppsättning molekylära arter. Beviset använder en algoritm som, givet en beräkningsbar funktion som presenteras som lösningen av ett PIVP (Polynomial Initial Values Problem), genererar en ändlig CRN för att implementera den. I de genererade CRN:erna spelar molekylkoncentrationerna rollen som informationsbärare, på samma sätt som proteiner i celler. I detta examensarbete undersöker vi ett tillvägagångssätt baserat på en evolutionär algoritm för att bygga en kontinuerlig CRN som approximerar en verklig funktion med en ändlig uppsättning av värden för funktionen. Tanken är att använda parallell genetisk algoritm i två nivåer. En första algoritm används för att utveckla nätets struktur, medan den andra möjliggör att optimera parametrarna för CRN:erna vid varje steg. Vi jämför de CRN som genereras av vår metod på olika funktioner. De CRN som hittas av evolutionen ger ofta bra resultat med ganska oväntade lösningar.
Knight, Daniel William. "Reactor behavior and its relation to chemical reaction network structure". The Ohio State University, 2015. http://rave.ohiolink.edu/etdc/view?acc_num=osu1438274630.
Pełny tekst źródłaDu, Yimian. "Bifurcation analysis in chemical reaction network". Thesis, Imperial College London, 2008. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.511282.
Pełny tekst źródłaHayes, Michael Y. "Theoretical studies of chemical reaction dynamics". Connect to online resource, 2007. http://gateway.proquest.com/openurl?url_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:dissertation&res_dat=xri:pqdiss&rft_dat=xri:pqdiss:3273678.
Pełny tekst źródłaRitchie, Grant A. D. "Laser studies of chemical reaction dynamics". Thesis, University of Oxford, 1999. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.325785.
Pełny tekst źródłaEnglish, Philip J. "Automated discovery of chemical reaction networks". Thesis, University of Newcastle Upon Tyne, 2009. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.500929.
Pełny tekst źródłaDomijan, Mirela. "Mathematical aspects of chemical reaction networks". Thesis, University of Warwick, 2008. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.495019.
Pełny tekst źródłaXu, Jin, i 徐进. "A study of chemical reaction optimization". Thesis, The University of Hong Kong (Pokfulam, Hong Kong), 2012. http://hub.hku.hk/bib/B48199242.
Pełny tekst źródłapublished_or_final_version
Electrical and Electronic Engineering
Doctoral
Doctor of Philosophy
Galagali, Nikhil. "Bayesian inference of chemical reaction networks". Thesis, Massachusetts Institute of Technology, 2016. http://hdl.handle.net/1721.1/104253.
Pełny tekst źródłaCataloged from PDF version of thesis.
Includes bibliographical references (pages 189-198).
The development of chemical reaction models aids system design and optimization, along with fundamental understanding, in areas including combustion, catalysis, electrochemistry, and biology. A systematic approach to building reaction network models uses available data not only to estimate unknown parameters, but to also learn the model structure. Bayesian inference provides a natural approach for this data-driven construction of models. Traditional Bayesian model inference methodology is based on evaluating a multidimensional integral for each model. This approach is often infeasible for reaction network inference, as the number of plausible models can be very large. An alternative approach based on model-space sampling can enable large-scale network inference, but its efficient implementation presents many challenges. In this thesis, we present new computational methods that make large-scale nonlinear network inference tractable. Firstly, we exploit the network-based interactions of species to design improved "between-model" proposals for Markov chain Monte Carlo (MCMC). We then introduce a sensitivity-based determination of move types which, when combined with the network-aware proposals, yields further sampling efficiency. These algorithms are tested on example problems with up to 1000 plausible models. We find that our new algorithms yield significant gains in sampling performance, with almost two orders of magnitude reduction in the variance of posterior estimates. We also show that by casting network inference as a fixed-dimensional problem with point-mass priors, we can adapt existing adaptive MCMC methods for network inference. We apply this novel framework to the inference of reaction models for catalytic reforming of methane from a set of ~/~ 32000 possible models and real experimental data. We find that the use of adaptive MCMC makes large-scale inference of reaction networks feasible without the often extensive manual tuning that is required with conventional approaches. Finally, we present an approximation-based method that allows sampling over very large model spaces whose exploration remains prohibitively expensive with ex-act sampling methods. We run an MCMC algorithm over model indicators and for each visited model approximate the model evidence via Laplace's method. Limited and sparse available data tend to produce multi-modal posteriors over the model indicators. To perform inference in this setting, we develop a population-based approximate model inference MCMC algorithm. Numerical tests on problems with around 109 models demonstrate the superiority of our population-based algorithm over single-chain MCMC approaches.
by Nikhil Galagali.
Ph. D.
Mashino, Michio. "Photoinduced Chemical Reaction of Halogenated Hydrocarbons". 京都大学 (Kyoto University), 2004. http://hdl.handle.net/2433/147629.
Pełny tekst źródłaRowe, Stephen Michael. "The use of reaction inhibition techniques for control of runaway polymerisation reactions". Thesis, London South Bank University, 1996. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.336802.
Pełny tekst źródłaZwahlen, Andreas G. "Reaction and deactivation kinetics of isobutane, using a concentration-controlled internal-recycle reactor /". Title page, contents and summary only, 1989. http://web4.library.adelaide.edu.au/theses/09PH/09phz971.pdf.
Pełny tekst źródłaSerbetcioglu, Serpil. "Mass transfer and catalytic reaction in a three-phase monolith reactor". Thesis, University of Bath, 1993. https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.332665.
Pełny tekst źródłaHolder, Grant Newton. "Redox reactivity of mononuclear and binuclear rhenium complexes". Diss., Georgia Institute of Technology, 1988. http://hdl.handle.net/1853/30392.
Pełny tekst źródłaGao, Connie W. (Connie Wu). "Automatic reaction mechanism generation :". Thesis, Massachusetts Institute of Technology, 2016. http://hdl.handle.net/1721.1/104205.
Pełny tekst źródłaCataloged from PDF version of thesis.
Includes bibliographical references.
Growing awareness of climate change and the risks associated with our society's dependence on fossil fuels has motivated global initiatives to develop economically viable, renewable energy sources. However, the transportation sector remains a major hurdle. Although electric vehicles are becoming more mainstream, the transportation sector is expected to continue relying heavily on combustion engines, particularly in the freight and airline industries. Therefore, research efforts to develop cleaner combustion must continue. This includes the development of more efficient combustion engines, identification of compatible alternative fuels, and the streamlining of existing petroleum resources. These dynamic systems have complex chemistry and are often difficult and expensive to probe experimentally, making detailed chemical kinetic modeling an attractive option for simulating and predicting macroscopic observables such as ignition delay or CO₂ concentrations. This thesis presents several methods and applications towards high fidelity predictive modeling using Reaction Mechanism Generator (RMG), an open source software package which automatically constructs kinetic mechanisms. Several sources contribute to model error during automatic mechanism generation, including incomplete or incorrect handling of chemistry, poor estimation of thermodynamic and kinetics parameters, and uncertainty propagation. First, an overview of RMG is presented along with algorithmic changes for handling incomplete or incorrect chemistry. Completeness of chemistry is often limited by CPU speed and memory in the combinational problem of generating reactions for large molecules. A method for filtering reactions is presented for efficiently and accurately building models for larger systems. An extensible species representation was also implemented based on chemical graph theory, allowing chemistry to be extended to lone pairs, charges, and variable valencies. Several chemistries are explored in this thesis through modeling three combustion related processes. Ketone and cyclic ether chemistry are explored in the study of diisoproyl ketone and cineole, biofuel candidates produced by fungi in the decomposition of cellulosic biomass. Detailed kinetic modeling in conjunction with engine experiments and metabolic engineering form a collaborative feedback loop that efficiently screens biofuel candidates for use in novel engine technologies. Next, the challenge of modeling constrained cyclic geometries is tackled in generating a combustion model of JP-10, a synthetic jet fuel used in propulsion technologies. The model is validated against experimental and literature data and succeeds in capturing key product distributions, including aromatic compounds, which are precursors to polyaromatic hydrocarbons (PAHs) and soot. Finally, oil-to-gas cracking processes under geological conditions are studied through modeling the low temperature pyrolysis of the heavy oil analog phenyldodecane in the presence of diethyldisulfide. This system is used to gather mechanistic insight on the observation that sulfur-rich kerogens have accelerated oil-to-gas decomposition, a topic relevant to petroleum reservoir modeling. The model shows that free radical timescales matter in low temperature systems where alkylaromatics are relatively stable. Local and global uncertainty propagation methods are used to analyze error in automatically generated kinetic models. A framework for local uncertainty analysis was implemented using Cantera as a backend. Global uncertainty analysis was implemented using adaptive Smolyak pscudospcctral approximations to efficiently compute and construct polynomial chaos expansions (PCE) to approximate the dependence of outputs on a subset of uncertain inputs. Both local and global methods provide similar qualitative insights towards identifying the most influential input parameters in a model. The analysis shows that correlated uncertainties based on kinetics rate rules and group additivity estimates of thermochemistry drastically reduce a model's degrees of freedom and can have a large impact on model outputs. These results highlight the necessity of uncertainty analysis in the mechanism generation workflow. This thesis demonstrates that predictive chemical kinetics can aid in the mechanistic understanding of complex chemical processes and contributes new methods for refining and building high fidelity models in the automatic mechanism generation workflow. These contributions are available to the kinetics community through the RMG software package.
by Connie W. Gao.
Ph. D.
Lekakou, Constantina. "Simulation of flow, reaction and heat transfer in reaction injection moulding". Thesis, Imperial College London, 1987. http://hdl.handle.net/10044/1/47048.
Pełny tekst źródłaAkintoye, Ayodele. "Continuous chromatographic biochemical reaction-separation". Thesis, Aston University, 1989. http://publications.aston.ac.uk/9739/.
Pełny tekst źródłaAdhikari, Sudip. "Accelerating the Computation of Chemical Reaction Kinetics for Modeling Turbulent Reacting Flows". University of Akron / OhioLINK, 2017. http://rave.ohiolink.edu/etdc/view?acc_num=akron1510259399348102.
Pełny tekst źródłaAl-Ibadi, Muhsen Abood Muhsen. "Quantum chemical studies of organometallic reaction mechanisms". Thesis, University of Oxford, 2011. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.547444.
Pełny tekst źródłaDunning, Greg. "Bimolecular chemical reaction dynamics : a phase comparison". Thesis, University of Bristol, 2015. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.682187.
Pełny tekst źródłaManta, Bianca. "Quantum Chemical Studies of Enzymatic Reaction Mechanisms". Doctoral thesis, Stockholms universitet, Institutionen för organisk kemi, 2017. http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-141321.
Pełny tekst źródłaAt the time of the doctoral defense, the following paper was unpublished and had a status as follows: Paper 4: Manuscript.
Poole, Anthony John. "Reaction-diffusion structures in nonlinear chemical kinetics". Thesis, University of Leeds, 1998. https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.712528.
Pełny tekst źródłaHeard, Dwayne Ellis. "Laser studies of chemical kinetics". Thesis, University of Oxford, 1990. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.258025.
Pełny tekst źródłaLamb, David R. "New reaction systems for environmentally conscious chemical processes". Diss., Georgia Institute of Technology, 1998. http://hdl.handle.net/1853/30075.
Pełny tekst źródłaVaidyaraman, Sundar. "Kinetics of the bosch reaction". Thesis, Georgia Institute of Technology, 1992. http://hdl.handle.net/1853/10277.
Pełny tekst źródłaSaleh, Nail Asad. "Dynamical solvent effect in 1-(9-anthryl)-3-(4-dimethylaniline) propane charge transfer reactions /". free to MU campus, to others for purchase, 2002. http://wwwlib.umi.com/cr/mo/fullcit?p3060138.
Pełny tekst źródłaNadeau, Patrice. "Study of the mixing with chemical reaction in a cross flow impinging jet aerosol reactor". Thesis, National Library of Canada = Bibliothèque nationale du Canada, 1999. http://www.collectionscanada.ca/obj/s4/f2/dsk1/tape3/PQDD_0029/NQ64625.pdf.
Pełny tekst źródłaAbou-Chahine, Fawzi. "Chemical reaction dynamics in solution in chlorinated solvents". Thesis, University of Bristol, 2013. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.617705.
Pełny tekst źródłaCollepardo-Guevara, Rosana. "Chemical reaction rates from ring polymer molecular dynamics". Thesis, University of Oxford, 2009. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.504307.
Pełny tekst źródłaBurnham, Samantha Claire. "Towards the automated determination of chemical reaction networks". Thesis, University of Newcastle Upon Tyne, 2007. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.445585.
Pełny tekst źródłaHii, Charles Jun Khiong. "Elucidation of chemical reaction networks through genetic algorithm". Thesis, University of Newcastle upon Tyne, 2017. http://hdl.handle.net/10443/3647.
Pełny tekst źródłaMcKeogh, Brendan James. "Chemical Changes in Hydrothermal Carbon with Reaction Time". Digital WPI, 2017. https://digitalcommons.wpi.edu/etd-theses/1029.
Pełny tekst źródłaJi, Haixia. "Uniqueness of Equilibria for Complex Chemical Reaction Networks". The Ohio State University, 2011. http://rave.ohiolink.edu/etdc/view?acc_num=osu1307122057.
Pełny tekst źródłaBassolino, Giovanni. "Tuning ultrafast chemical reaction dynamics in photoactive proteins". Thesis, University of Oxford, 2015. http://ora.ox.ac.uk/objects/uuid:42c19c5c-c6df-48e9-bb1c-8a7098eca8b4.
Pełny tekst źródłaMamtani, Kuldeep. "Carbon-based Materials for Oxygen Reduction Reaction (ORR) and Oxygen Evolution Reaction (OER) in Acidic Media". The Ohio State University, 2017. http://rave.ohiolink.edu/etdc/view?acc_num=osu149376896628355.
Pełny tekst źródłaOrr-Ewing, Andrew John. "Laser studies of reaction dynamics". Thesis, University of Oxford, 1991. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.302888.
Pełny tekst źródłaMorgan, Meirion. "Reaction problems in stochastic chemistry". Thesis, University of Oxford, 1999. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.301256.
Pełny tekst źródłaChung, Lung Wa. "Computational studies of the reaction mechanisms and stereochemistry of metal-mediated organic reactions /". View abstract or full-text, 2006. http://library.ust.hk/cgi/db/thesis.pl?CHEM%202006%20CHUNG.
Pełny tekst źródłaHolmes, R. "Reaction kinetics of oil coke particles". Thesis, University of Portsmouth, 1987. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.376048.
Pełny tekst źródłaByrne, C. S. C. "The modelling of a reaction and reactor for the electrochemical production of geraniol and nerol". Thesis, University of Newcastle Upon Tyne, 1986. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.371252.
Pełny tekst źródłaReding, Derek James. "Shock induced chemical reactions in energetic structural materials". Diss., Atlanta, Ga. : Georgia Institute of Technology, 2009. http://hdl.handle.net/1853/28174.
Pełny tekst źródłaCommittee Chair: Hanagud, Sathya; Committee Member: Kardomateas, George; Committee Member: McDowell, David; Committee Member: Ruzzene, Massimo; Committee Member: Thadhani, Naresh.
Nguyen, Nhat Khuong. "Liquid marbles as chemical microreactors". Thesis, Griffith University, 2022. http://hdl.handle.net/10072/419767.
Pełny tekst źródłaThesis (PhD Doctorate)
Doctor of Philosophy (PhD)
School of Eng & Built Env
Science, Environment, Engineering and Technology
Full Text
Karaman, Mustafa. "Chemical Vapor Deposition Of Boron Carbide". Phd thesis, METU, 2007. http://etd.lib.metu.edu.tr/upload/3/12608778/index.pdf.
Pełny tekst źródłaChinnick, S. J. "Computer based elucidation of reaction mechanisms". Thesis, University of Leeds, 1987. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.380303.
Pełny tekst źródłaWilkinson, Sam K. "Reaction kinetics in formulated industrial catalysts". Thesis, University of Birmingham, 2014. http://etheses.bham.ac.uk//id/eprint/5113/.
Pełny tekst źródłaMitarai, Satoshi. "A Lagrangian study of chemical reaction in isotropic turbulence /". Thesis, Connect to this title online; UW restricted, 2004. http://hdl.handle.net/1773/7050.
Pełny tekst źródłaVolarath, Patra. "Application of Term-Rewriting Grammar in Chemical Reaction Prediction". Digital Archive @ GSU, 2008. http://digitalarchive.gsu.edu/chemistry_diss/21.
Pełny tekst źródłaParker, Duncan J. "Uncovering features of chemical reaction networks in complex systems". Thesis, University of Southampton, 2018. https://eprints.soton.ac.uk/422229/.
Pełny tekst źródłaLosey, Matthew W. "Novel multiphase chemical reaction systems enabled by microfabrication technology". Thesis, Massachusetts Institute of Technology, 2001. http://hdl.handle.net/1721.1/8634.
Pełny tekst źródłaIncludes bibliographical references (p. 237-251).
Advances in MEMS (micro-electromechanical systems) have enabled some of the "Lab-on-a-Chip" technologies and microfluidics that are pervasive in many of the current developments in analytical chemistry and molecular biology. Coinciding with this effort in micro-analytics has been research in chemical process miniaturization -- reducing the characteristic length scale of the unit operation to improve heat and mass transfer, and ultimately process performance. My research has involved the design and fabrication of novel chemical reaction systems using MEMS and microfabrication methods (photolithography, deep-reactive-ion etching, thin-film growth and deposition, and multiple wafer bonding). Miniature chemical systems provide the opportunity for distributed, on-demand manufacturing, which would eliminate the hazards of transportation and storage of toxic or hazardous chemical intermediates. Reactions that are particularly suitable for miniaturized chemical systems are those that are fast and involve toxic intermediates: the controlled synthesis of phosgene is such a reaction and has been demonstrated in a microfabricated packed bed reactor. Owing to the high surface-to-volume ratios, micro chemical systems also have the potential to make improvements in process performance through enhanced heat and mass transfer.
(cont.) Heterogeneously catalyzed gas-liquid reactions have been performed in the microfabricated reactors and have been shown to have mass transfer coefficients several orders of magnitude larger than their industrial-scale counterparts. Multiphase reactions are often hindered by mass-transfer limitations owing to the difficulty in transporting the gaseous reactant through the liquid to the catalytic surface. The microchemical device has been designed to increase the interfacial gas-liquid contacting area by promoting dispersion and preventing coalescence. Microfabrication allows the design of reactors with complicated fluidic distribution networks, staggered arrays of microstructural features to promote mixing, and the integration of sensing and temperature control. Other uses of microfabrication include the incorporation of porous silicon as a high surface area catalyst support. In all, performing multiphase chemistry on a chip has been demonstrated to have inherent advantages, particularly for those fast reactions that can benefit from improved mixing and mass transfer.
by Matthew W. Losey.
Ph.D.