Search for dissertations about: "Atomistic scale"

Showing result 1 - 5 of 45 swedish dissertations containing the words Atomistic scale.

  2. 1. Modelling of Molecular-Scale Nanoelectromechanical Systems

    Author : Caroline Huldt; Chalmers tekniska högskola; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; shuttle; mesoscopic; NEMS; graphene; multiscale; DFTB; DFT;

    Abstract : Nanoelectromechanical systems (NEMS) couple electronic and mechanical degrees of freedom in a nanoscopic structure. The small size introduces many atomistic and quantum mechanical features which on the one hand open up for interesting new features and possibilities but on the other hand make it very difficult to formulate quantitative predictions. READ MORE

  4. 2. Atomistic computer simulations of lipid bilayers

    Author : Jakob Wohlert; Olle Edholm; Siewert-Jan Marrink; KTH; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Physics; Fysik;

    Abstract : Computer simulation has become an important tool for the study of biomolecular systems. This thesis deals with molecular dynamics simulations of one-component lipid bilayers, which may serve as models for biological membranes. READ MORE

  5. 3. On error controlled atomistic-to-continuum modeling with application to graphene monolayers

    Author : Arash Memarnahavandi; Chalmers tekniska högskola; []
    Keywords : TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; Quasi-Continuum; stress-free; atomistic-to-continuum; homogenization; adaptivity;

    Abstract : In order to consider virtual materials, i.e. materials that are not manufactured yet, it can be advantageous to model physical phenomena on a lower length scale than the macroscopic one. In such a case, homogenization (or coarse-graining) can be a useful tool. READ MORE

  6. 4. Elastic Properties of Nanowires - an Atomistic Evaluation

    Author : Pär Olsson; Mekanik; []
    Keywords : TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY;

    Abstract : Nanowires constitute one of the fundamental building blocks in assembled nanodevices. Due to the high surface to volume ratio, the fraction of surface atoms is not negligible for nanosized elements. READ MORE

  7. 5. A Study of Group 13-Nitride Atomic Layer Deposition : Computational Chemistry Modelling of Atomistic Deposition Processes

    Author : Karl Rönnby; Lars Ojamäe; Henrik Pedersen; Simon Elliott; Linköpings universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES;

    Abstract : The crystalline solids aluminium nitride (AlN), gallium nitride (GaN) and indium nitride (InN), together with their alloys, are of huge interest in the semiconductor industry. Their bandgaps span an extensive range from 6.0 eV for AlN to 0.7 eV for InN, with GaN in between at a bandgap of 3. READ MORE