Search for dissertations about: "Kinetic Monte Carlo"

Showing result 1 - 5 of 41 swedish dissertations containing the words Kinetic Monte Carlo.

  1. 1. Charge Transport Simulations for Organic Electronics A Kinetic Monte Carlo Approach

    University dissertation from Linköping : Linköping University Electronic Press

    Author : Riccardo Volpi; Linköpings universitet.; Linköpings universitet.; [2015]
    Keywords : NATURVETENSKAP; NATURAL SCIENCES;

    Abstract : In this thesis we focus on the modelling and simulation of organic electronic devices, investigating their structural and electronic properties. Organic devices have attracted great interest for their innovative properties, but their functioning still represent a theoretical and technological challenge. READ MORE

  2. 2. Variance reduction methods for numerical solution of plasma kinetic diffusion

    University dissertation from Stockholm : KTH Royal Institute of Technology

    Author : Lars Josef Höök; KTH.; [2012]
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; variance reduction; Monte Carlo; quasi-Monte Carlo; kinetic diffusion; stochastic differential equation;

    Abstract : Performing detailed simulations of plasma kinetic diffusion is a challenging task and currently requires the largest computational facilities in the world. The reason for this is that, the physics in a confined heated plasma occur on a broad range of temporal and spatial scales. READ MORE

  3. 3. Kinetics of Nanoparticle Catalysis from First Principles

    University dissertation from ; Chalmers tekniska högskola; Gothenburg

    Author : Mikkel Jørgensen; [2019]
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; NATURVETENSKAP; NATURAL SCIENCES; Density functional Theory; Mean field approximation; Acetylene hydrogenation; Kinetic Monte Carlo; CO oxidation; Entropy; Methane oxidation; Heterogeneous catalysis; Kinetic modeling; Nanoparticles;

    Abstract : Modern society depends heavily on heterogeneous catalysis, which creates strong economical and environmental incentives to improve catalyst efficiency. Heterogeneous catalysts are often realized as metal nanoparticles (NPs) supported on oxide surfaces, and catalysts are traditionally developed by trial and error approaches. READ MORE

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

    University dissertation from Stockholm : Department of Materials and Environmental Chemistry, Stockholm University

    Author : Amber Mace; Stockholms universitet.; [2015]
    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; Physical Chemistry; fysikalisk kemi;

    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

  5. 5. Kinetic Monte Carlo modeling of precipitation processes in binary alloys

    University dissertation from Stockholm : Department of Materials and Environmental Chemistry, Stockholm University

    Author : Mattias Slabanja; [2005]
    Keywords : NATURVETENSKAP; NATURAL SCIENCES;

    Abstract : .... READ MORE