Sökning: "kinetic Monte Carlo"

Visar resultat 1 - 5 av 47 avhandlingar innehållade orden kinetic Monte Carlo.

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

    Författare :Riccardo Volpi; Mathieu Linares; Sven Stafström; Martijn Kemerink; Linköpings universitet; []

    Sammanfattning : 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. LÄS MER

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

    Författare :Lars Josef Höök; Torbjörn Hellsten; Thomas Johnson; Lars-Göran Ericsson; KTH; []
    Nyckelord :NATURAL SCIENCES; NATURVETENSKAP; NATURVETENSKAP; NATURAL SCIENCES; variance reduction; Monte Carlo; quasi-Monte Carlo; kinetic diffusion; stochastic differential equation;

    Sammanfattning : 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. LÄS MER

  3. 3. Fundamental Studies of Catalytic NOx Removal - Micro Kinetic Modelling, Monte Carlo Simulations and Flow Reactor Experiments

    Författare :Louise Olsson; Chalmers University of Technology; []
    Nyckelord :NO oxidation; Monte Carlo simulations; platinum oxide; kinetic modelling; NOx storage; barium oxide; environmental catalysis; NOx removal; platinum; flow reactor measurements;

    Sammanfattning : It is essential to decrease the CO2 emissions from vehicles, since CO2 is a greenhouse gas. One way to improve fuel economy and decrease CO2 emissions, is to run the engine with oxygen excess, so-called lean-burn operation. However, a major problem here is the reduction of the NOx in a lean atmosphere. LÄS MER

  4. 4. Kinetics of Nanoparticle Catalysis from First Principles

    Författare :Mikkel Jørgensen; Chalmers University of Technology; []
    Nyckelord :NATURVETENSKAP; NATURVETENSKAP; NATURAL SCIENCES; NATURAL SCIENCES; Density functional Theory; Mean field approximation; Acetylene hydrogenation; Kinetic Monte Carlo; CO oxidation; Entropy; Methane oxidation; Heterogeneous catalysis; Kinetic modeling; Nanoparticles;

    Sammanfattning : 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. LÄS MER

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

    Författare :Amber Mace; Laaksonen Aatto; Tina Düren; Stockholms universitet; []
    Nyckelord :NATURAL SCIENCES; NATURVETENSKAP; 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;

    Sammanfattning : 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. LÄS MER