Sökning: "crystal structure prediction"

Visar resultat 1 - 5 av 24 avhandlingar innehållade orden crystal structure prediction.

  1. 1. Structure Determination and Prediction of Zeolites : A Combined Study by Electron Diffraction, Powder X-Ray Diffraction and Database Mining

    Författare :Peng Guo; Xiaodong Zou; Christine Kirschhock; Stockholms universitet; []
    Nyckelord :NATURAL SCIENCES; NATURVETENSKAP; NATURVETENSKAP; NATURAL SCIENCES; zeolites; rotation electron diffraction; structure determination; structure prediction; strong reflections approach; Inorganic Chemistry; oorganisk kemi;

    Sammanfattning : Zeolites are crystalline microporous aluminosilicates with well-defined cavities or channels of molecular dimensions. They are widely used for applications such as gas adsorption, gas storage, ion exchange and catalysis. The size of the pore opening allows zeolites to be categorized into small, medium, large and extra-large pore zeolites. LÄS MER

  2. 2. Crystal Polymorphism of Substituted Monocyclic Aromatics

    Författare :Michael Svärd; Åke C Rasmuson; Per Svensson; Tore Brínck; KTH; []
    Nyckelord :ENGINEERING AND TECHNOLOGY; TEKNIK OCH TEKNOLOGIER; Crystallization; polymorphism; thermodynamics; kinetics; solubility; nucleation; crystal structure prediction; lattice energy; enthalpy; entropy; molecular mechanics; quantum mechanics; electrostatic potential; force field; Chemical engineering; Kemiteknik;

    Sammanfattning : .... LÄS MER

  3. 3. Structural, Kinetic and Thermodynamic Aspects of the Crystal Polymorphism of Substituted Monocyclic Aromatic Compounds

    Författare :Michael Svärd; Åke Rasmuson; Hugo Meekes; KTH; []
    Nyckelord :ENGINEERING AND TECHNOLOGY; TEKNIK OCH TEKNOLOGIER; Polymorphism; crystallization; thermodynamics; kinetics; nucleation; crystallography; solubility; phase equilibria; polymorphic transformation; solution history; metastable zone; classical theory of nucleation; two-step theory of nucleation; cluster; crystal structure prediction; lattice energy; molecular mechanics; force field; electrostatic potential; potential energy hypersurface; m-aminobenzoic acid; m-hydroxybenzoic acid; Chemical engineering; Kemiteknik;

    Sammanfattning : This work concerns the interrelationship between thermodynamic, kinetic and structural aspects of crystal polymorphism. It is both experimental and theoretical, and limited with respect to compounds to substituted monocyclic aromatics. LÄS MER

  4. 4. Energy Storage Materials: Insights From ab Initio Theory : Diffusion, Structure, Thermodynamics and Design

    Författare :Rafael Barros Neves de Araújo; Rajeev Ahuja; Graeme Henkelman; Uppsala universitet; []
    Nyckelord :Density Functional Theory; Defects Diffusion; Thermodynamics and Batteries.;

    Sammanfattning : The development of science and technology have provided a lifestyle completely dependent on energy consumption. Devices such as computers and mobile phones are good examples of how our daily life depends on electric energy. LÄS MER

  5. 5. Metastable Alumina from Theory: Bulk, Surface, and Growth of κ-Al2O3

    Författare :Carlo Ruberto; Chalmers University of Technology; []
    Nyckelord :density-functional theory; structure; cutting tools; plane waves; first principles; stability; one-dimensional electron gas; DFT; Tasker s rules; ionic crystals; polar surfaces; adsorption; pseudopotentials; Pauling s rules; bonding; surface states; TiC; ceramic materials;

    Sammanfattning : Aluminas are materials of high technological importance that show a fascinating structural flexibility, with a large amount of different phases (alpha, gamma, eta, delta, kappa, chi, ...) and phase transitions at relatively high temperatures. LÄS MER