Search for dissertations about: "Kinetic modeling"

Showing result 11 - 15 of 154 swedish dissertations containing the words Kinetic modeling.

  2. 11. Kinetic and Thermodynamic Modeling of Nanowire Growth

    Author : Erik Mårtensson; NanoLund: Centre for Nanoscience; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; NATURVETENSKAP; NATURAL SCIENCES; Nanowire; GaAs; InAs; Monte Carlo; Kinetics; Thermodynamics; III-V; Simulation; Fysicumarkivet A:2021:Mårtensson;

    Abstract : This thesis aims to expand on the fundamental knowledge of crystal growth, selectively focusing on the area of particle-seeded nanowire growth in the III-V materials system. The growth process is complex. READ MORE

  4. 12. Modeling the Microstructure Evolution During and After Hot Working in Martensitic Steel

    Author : Nima Safara Nosar; John Ågren; Göran Engberg; Hans-Olof Andrén; KTH; []
    Keywords : TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; Modeling; Martensitic steel; Carbides; Carbide size distribution; Carbide volume fraction; Carbide shape factor; Modellering; Martensitiskt stål; karbider; karbidstorleksfördelning; karbidvolymfraktion; karbidformfaktor; Teknisk materialvetenskap; Materials Science and Engineering;

    Abstract : In this study, the goal is to predict the microstructure evolution during and after the hot working of a martensitic stainless steel with 13% chromium using a physically-based model in the form of a MATLAB toolbox. This model is based on dislocation density theory and consists of coupled sets of evolution equations for dislocation, vacancies, recovery, recrystallization, and grain growth. READ MORE

  5. 13. Multiscale Modeling of Molecular Sieving in LTA-type Zeolites : From the Quantum Level to the Macroscopic

    Author : Amber Mace; Laaksonen Aatto; Tina Düren; Stockholms universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; CO2 separation; carbon capture; kinetic sieving; Zeolite A; Zeolite NaKA; cation exchange; temporal coarse graining; Kinetic Monte Carlo; Molecular Dynamics; AIMD; DFT; fysikalisk kemi; Physical Chemistry;

    Abstract : LTA-type zeolites with narrow window apertures coinciding with the approximate size of small gaseous molecules such as CO2 and N2 are interesting candidates for adsorbents with swing adsorption technologies due to their molecular sieving capabilities and otherwise attractive properties. These sieving capabilities are dependent on the energy barriers of diffusion between the zeolite pores, which can be fine-tuned by altering the framework composition. READ MORE

  6. 14. Microkinetic Modeling of Nanoparticle Catalysis using Density Functional Theory

    Author : Mikkel Jørgensen; Chalmers tekniska högskola; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; Density Functional Theory; Methane oxidation; Mean-field approximation; Microkinetic modeling; Kinetic Monte Carlo; Nanoparticles; Entropy; CO oxidation; Catalysis;

    Abstract : Heterogeneous catalysis is vitally important to modern society, and one path towardsrational catalyst design is through atomistic scale understanding. The atomistic scalecan be linked to macroscopic observables by microkinetic models based on first-principlescalculations. READ MORE

  7. 15. Fundamental Mathematical Modeling of Gas Injection in AOD Converters with Emphasis on the Inlet

    Author : Anders Tilliander; KTH; []
    Keywords : AOD; nozzle; modeling; steel; fluid flow; gas injection.;

    Abstract : The overall purpose of the present work has been to developa novel mathematical model of the gas injection in the AODconverter process, based on fundamental transport equations.The model development was divided into two major steps, wherethe first step involved modeling of gas injection through acylindrical nozzle at high gas flow rates (the nozzle model). READ MORE