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41	Ionic and electronic transport in electrochemical and polymer based systems Volkov, Anton January 2017 (has links) Electrochemical systems, which rely on coupled phenomena of the chemical change and electricity, have been utilized for development an interface between biological systems and conventional electronics. The development and detailed understanding of the operation mechanism of such interfaces have a great importance to many fields within life science and conventional electronics. Conducting polymer materials are extensively used as a building block in various applications due to their ability to transduce chemical signal to electrical one and vice versa. The mechanism of the coupling between the mass and charge transfer in electrochemical systems, and particularly in conductive polymer based system, is highly complex and depends on various physical and chemical properties of the materials composing the system of interest. The aims of this thesis have been to study electrochemical systems including conductive polymer based systems and provide knowledge for future development of the devices, which can operate with both chemical and electrical signals. Within the thesis, we studied the operation mechanism of ion bipolar junction transistor (IBJT), which have been previously utilized to modulate delivery of charged molecules. We analysed the different operation modes of IBJT and transition between them on the basis of detailed concentration and potential profiles provided by the model. We also performed investigation of capacitive charging in conductive PEDOT:PSS polymer electrode. We demonstrated that capacitive charging of PEDOT:PSS electrode at the cyclic voltammetry, can be understood within a modified Nernst-Planck-Poisson formalism for two phase system in terms of the coupled ion-electron diffusion and migration without invoking the assumption of any redox reactions. Further, we studied electronic structure and optical properties of a self-doped p-type conducting polymer, which can polymerize itself along the stem of the plants. We performed ab initio calculations for this system in undoped, polaron and bipolaron electronic states. Comparison with experimental data confirmed the formation of undoped or bipolaron states in polymer film depending on applied biases. Finally, we performed simulation of the reduction-oxidation reaction at microband array electrodes. We showed that faradaic current density at microband array electrodes increases due to non-linear mass transport on the microscale compared to the corresponding macroscale systems. The studied microband array electrode was used for developing a laccase-based microband biosensor. The biosensor revealed improved analytical performance, and was utilized for in situ phenol detection. Modeling Charge transport Charge carriers Electrochemical systems Polymer PEDOT:PSS Supercapacitance Cyclic voltammetry double layers Nernst-Planck-Poisson DFT TDDFT Ion Bipolar Junction Transistor ETE-S Materials Chemistry Materialkemi Condensed Matter Physics Den kondenserade materiens fysik Inorganic Chemistry Oorganisk kemi Textile, Rubber and Polymeric Materials Textil-, gummi- och polymermaterial
42	CUDA-based Scientific Computing / Tools and Selected Applications Kramer, Stephan Christoph 22 November 2012 (has links) No description available. 510 CUDA C++ Expression Templates Preconditioning Sparse Matrix Indoor Airflow Quantum Hall Effect Magnetic Focussing Hardy Space Infinite Elements Phase Retrieval Optogenetics Object-oriented Design FFT Dielectric Relaxation Spectroscopy Poisson-Nernst-Planck Equations BEM FEM-BEM Coupling Curvilinear Boundaries Boundary Integral Equation Transparent Boundary Conditions Schrödinger Equation Krylov Methods Parallel Computing GPU Computing Sparse Approximate Inverse Faber Polynomials Polynomial Preconditioner Conformational Sampling of Proteins Protein Folding Higher Order Finite Elements Mathematics (PPN61756535X)
43	Mathematical modelling of primary alkaline batteries Johansen, Jonathan Frederick January 2007 (has links) Three mathematical models, two of primary alkaline battery cathode discharge, and one of primary alkaline battery discharge, are developed, presented, solved and investigated in this thesis. The primary aim of this work is to improve our understanding of the complex, interrelated and nonlinear processes that occur within primary alkaline batteries during discharge. We use perturbation techniques and Laplace transforms to analyse and simplify an existing model of primary alkaline battery cathode under galvanostatic discharge. The process highlights key phenomena, and removes those phenomena that have very little effect on discharge from the model. We find that electrolyte variation within Electrolytic Manganese Dioxide (EMD) particles is negligible, but proton diffusion within EMD crystals is important. The simplification process results in a significant reduction in the number of model equations, and greatly decreases the computational overhead of the numerical simulation software. In addition, the model results based on this simplified framework compare well with available experimental data. The second model of the primary alkaline battery cathode discharge simulates step potential electrochemical spectroscopy discharges, and is used to improve our understanding of the multi-reaction nature of the reduction of EMD. We find that a single-reaction framework is able to simulate multi-reaction behaviour through the use of a nonlinear ion-ion interaction term. The third model simulates the full primary alkaline battery system, and accounts for the precipitation of zinc oxide within the separator (and other regions), and subsequent internal short circuit through this phase. It was found that an internal short circuit is created at the beginning of discharge, and this self-discharge may be exacerbated by discharging the cell intermittently. We find that using a thicker separator paper is a very effective way of minimising self-discharge behaviour. The equations describing the three models are solved numerically in MATLABR, using three pieces of numerical simulation software. They provide a flexible and powerful set of primary alkaline battery discharge prediction tools, that leverage the simplified model framework, allowing them to be easily run on a desktop PC. advection anode asymptotic analysis BET surface area binary electrolyte boundary condition Butler-Volmer equation cathode closed circuit voltage concentration polarisation control volume current path discretisation diffusion electrochemical reaction electrode electrolytic manganese dioxide EMD crystals EMD particles exchange current density geometric surface area initial condition linearisation macrohomogeneous porous electrode theory mathematical model Nernst equation ohmic losses open circuit voltage ordinary differential equation overpotential partial differential equation perturbation techniques potassium hydroxide potassium zincate precipitation reaction primary battery separator paper simulation ternary electrolyte theoretical capacity utilisation zinc zinc oxide

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