Sökning: "kinetic Monte Carlo"

Visar resultat 11 - 15 av 55 avhandlingar innehållade orden kinetic Monte Carlo.

  1. 11. Hydrogen in oxides: a density-functional study of thermodynamic and kinetic aspects

    Författare :Mårten Björketun; Chalmers tekniska högskola; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; proton conduction; La$_2$Zr$_2$O$_7$; protonation; kinetic Monte Carlo; density functional theory.; BaZrO$_3$; hydrogen oxide systems; electronic structure;

    Sammanfattning : Many solid oxides, especially those possessing a perovskite structure, exhibit significant proton conductivity when being acceptor doped and placed in hydrogen-containing atmospheres. Consequently, they have attracted attention foruse as solid membranes in electrochemical devices such as gas sensors, steam electrolyzers and fuel cells. LÄS MER

  3. 12. Some numerical and analytical methods for equations of wave propagation and kinetic theory

    Författare :Eva Mossberg; Alexander Bobylev; Giovanni Russo; Karlstads universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; wave propagation; finite difference metods high order methods; Landau-Fokker-Planck equation; Monte-Carlo simulations; Boltzmann equation; hard sphere model; eigenvalue problem; MATHEMATICS; MATEMATIK; Matematik; Mathematics;

    Sammanfattning : This thesis consists of two different parts, related to two different fields in mathematical physics: wave propagation and kinetic theory of gases. Various mathematical and computational problems for equations from these areas are treated. LÄS MER

  4. 13. Low temperature CO oxidation over Pt/CeO2

    Författare :Noemi Bosio; Chalmers tekniska högskola; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; Heterogeneous catalysis; Cerium oxide; CO oxidation; kinetic Monte Carlo; density functional theory;

    Sammanfattning : The oxidation of CO to CO2 is a widely studied reaction not only for its practical applications but also for its apparent simplicity. CO oxidation is, in fact, often used as a model reaction for other oxidation reactions. LÄS MER

  5. 14. Growth Dynamics of Semiconductor Nanostructures by MOCVD

    Författare :Kai Fu; Ying Fu; Lars-Erik Wernersson; KTH; []
    Nyckelord :TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; Growth dynamics; Monte Carlo; semiconductor quantum dot; Material physics with surface physics; Materialfysik med ytfysik;

    Sammanfattning : Semiconductors and related low-dimensional nanostructures are extremely important in the modern world. They have been extensively studied and applied in industry/military areas such as ultraviolet optoelectronics, light emitting diodes, quantum-dot photodetectors and lasers. LÄS MER

  7. 15. Electronic Structure and Optical Properties of Solar Energy Materials

    Författare :Baochang Wang; Natalia Skorodumova; Silvana Botti; KTH; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; GW; Bethe-Salpeter equation; Kinetic Monte Carlo; Density Functional Theory; Materials Science and Engineering; Teknisk materialvetenskap;

    Sammanfattning : In this thesis, we have studied the electronic and optical properties of solar energy m-terials. The studies are performed in the framework of density functional theory (DFT), GW, Bethe-Salpeter equation (BSE) approaches and Kinetic Monte Carlo (KMC). We present four sets of results. LÄS MER