Sökning: "kinetic Monte Carlo"

Visar resultat 6 - 10 av 55 avhandlingar innehållade orden kinetic Monte Carlo.

  1. 6. Direct H2O2 synthesis over dilute PdAu alloys

    Författare :Rasmus Svensson; Chalmers tekniska högskola; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; kinetic Monte Carlo; H2O2 synthesis; metal-water interface; dynamics; kinetic modeling; dilute alloys; catalysis; density functional theory;

    Sammanfattning : Heterogeneous catalysis is crucial in a range of technological and industrial processes. Depending on the composition of the catalyst and the reaction conditions, it is possible to steer the activity and the selectivity towards the desired products. LÄS MER

  3. 7. Kinetics of Nanoparticle Catalysis from First Principles

    Författare :Mikkel Jørgensen; Chalmers tekniska högskola; []
    Nyckelord :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;

    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

  4. 8. ALPACA - A kinetic theory Monte Carlo event generator for heavy ion collisions

    Författare :Robin Törnkvist; Partikel- och kärnfysik; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; ALPACA; QCD effective kinetic theory; event generators; heavy-ion physics; Proton-proton collisions; small system collectivity; phenomemology;

    Sammanfattning : Recent measurements of collective effect-like signals in small collision systems has highlighted the need for new models to explain these phenomena. One good candidate for such a model is the AMY QCD effective kinetic theory, which is valid for systems in- and out-of-equilibrium. LÄS MER

  5. 9. 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 :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;

    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

  7. 10. Kinetic Monte Carlo modeling of precipitation processes in binary alloys

    Författare :Mattias Slabanja; Chalmers tekniska högskola; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES;

    Sammanfattning : .... LÄS MER