Search for dissertations about: "physical modeling"

Showing result 1 - 5 of 682 swedish dissertations containing the words physical modeling.

  1. 1. Microkinetic Modeling of Nanoparticle Catalysis using Density Functional Theory

    University dissertation from Gothenburg : Chalmers tekniska högskola

    Author : Mikkel Jørgensen; [2017]
    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

  2. 2. Modeling DNA Damage

    University dissertation from Stockholm : Institutionen för fysikalisk kemi, oorganisk kemi och strukturkemi

    Author : Patric Schyman; Aatto Laaksonen; Sason Shaik; ; [2008]
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; DNA; Ionizing radiation; DNA radicals; Strand break; Hydrogen abstraction; Density Functional Theory; Car-Parrinello Molecular Dynamics; QM MM; NATURAL SCIENCES Chemistry Physical chemistry; NATURVETENSKAP Kemi Fysikalisk kemi; Physical Chemistry; fysikalisk kemi;

    Abstract : In this thesis methods of computational chemistry have been used to examine DNA damaging processes initiated by ionizing radiation, free radicals, or Low-Energy Electrons (LEE).The computational chemistry method based on quantum mechanics that has been mainly used here is the Density Functional Theory (DFT). READ MORE

  3. 3. Elements of modeling nanoparticle growth: Surface thermodynamics and dispersive interactions

    University dissertation from Gothenburg : Chalmers tekniska högskola

    Author : Joakim Löfgren; [2017]
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; density functional theory; growth mechanism; gold nanorods; dispersive interactions; molecular dynamics; van der Waals forces; thermodynamics; CTAB; anisotropic nanoparticles; modeling; surface phase diagram;

    Abstract : Metal nanoparticles have in recent decades been the subject of intense research owing to their wide range of size and shape-dependent properties, which makes them interesting candidates for a variety of applications. Gold nanorods represent a particularly intriguing type of particle due to their tunable plasmonic properties. READ MORE

  4. 4. Structure and chemical ordering in metallic nanoparticles from atomic scale modeling

    University dissertation from Gothenburg : Chalmers tekniska högskola

    Author : Magnus Rahm; [2019]
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; nanoparticles; regular truncated octahedron; chemical ordering; nanoparticle shapes; molecular dynamics; icosahedron; Monte Carlo; modeling; Marks decahedron; nanoparticle structures;

    Abstract : In the last decades, a wide range of attractive properties have put metallic nanoparticles in the spotlight. These properties, often related to optical response and catalytic performance, are to a large extent dependent on structure and chemical ordering, that is, the distribution of elements in the nanoparticle. READ MORE

  5. 5. Computer Modeling of HCCI Combustion

    University dissertation from Gothenburg : Chalmers tekniska högskola

    Author : Roy Ogink; [2004]
    Keywords : TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; NATURVETENSKAP; NATURAL SCIENCES; detailed-chemistry; surrogate fuel; homogeneous charge compression ignition; internal combustion engines; modeling; HCCI; gasoline; auto-ignition; combustion;

    Abstract : During the last decade an alternative to conventional internal combustion engines, i.e. spark-ignited and Diesel engines, has been under investigation by an ever-increasing number of research groups. READ MORE