Search for dissertations about: "physical modeling"

Showing result 1 - 5 of 613 swedish dissertations containing the words physical modeling.

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

    University dissertation from ; Chalmers tekniska högskola; Gothenburg

    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. Polymer Gels: Modeling the Swelling Behavior

    University dissertation from Physical Chemistry 1, Lund University

    Author : Stefanie Schneider; Lund University.; Lunds universitet.; [2003]
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Fysikalisk kemi; Physical chemistry; Polymerteknik; biopolymers; Polymer technology; binding isotherms; polyelectrolyte-surfactant interactions; discontinuous volume transition; gel swelling; Monte Carlo simulation; polyelectrolyte gels;

    Abstract : This thesis is concerned with the swelling behavior of polyelectrolyte gels. The thesis can be divided into two parts. Part one deals with the modeling and computer simulation of the gel swelling. READ MORE

  3. 3. Modeling DNA Damage

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

    Author : Patric Schyman; Stockholms universitet.; [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

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

    University dissertation from ; Chalmers tekniska högskola; Gothenburg

    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

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

    University dissertation from ; Chalmers tekniska högskola; Gothenburg

    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