Search for dissertations about: "physical modeling"

Showing result 1 - 5 of 577 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; Lunds universitet.; Lund University.; [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 : Popular Abstract in Swedish Som man kan se av titeln handlar den här avhandlingen om polyelektrolytgeler. Vad är nu polyelektrolyter och vad är geler? Och vad är de bra till? Polymerer Polymerer är långa molekylkedjor, som förekommer i naturen men som också kan vara gjorda av människan. 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. Computer Modeling of HCCI Combustion

    University dissertation from ; Chalmers tekniska högskola; Gothenburg

    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