Sökning: "MC simulations"

Visar resultat 1 - 5 av 47 avhandlingar innehållade orden MC simulations.

  1. 1. Evaluation of the Tactoid Formation in Clay Systems

    Författare :Maria Jansson; Beräkningskemi; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Lera; Montmorillonit; Nano-plattor; Taktoider; Anisotropi; Grov korninga modeller; MD simuleringar; MC simuleringar; SAXS; Svälltryck; Clay; Montmorillonite; Nanoplatelets; Tactoid; Anisotropy; Coarse-grained models; MD simulations; MC simulations; SAXS; Swelling pressure;

    Sammanfattning : Clay minerals consist of anisotropic nanoplatelets where the majority of the clay minerals are highly charged, and thus, swell in aqueous solution. The structure and swelling depend on the type of clay mineral, and also on the ionic composition, and temperature. LÄS MER

  3. 2. Interactions in aqueous salt solutions : Atomistic modelling versus experiment

    Författare :Vidar Aspelin; Beräkningskemi; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; statistisk mekanik; molekylär modellering; MD simuleringar; MC simuleringar; statistical mechanics; molecular simulation; MD simulations; MC simulations; Kirkwood-Buff theory; Hofmeister series;

    Sammanfattning : The research in this thesis investigates how atoms and molecules constituting aqueous salt solutions interact using computational approaches, namely Monte Carlo simulations and molecular dynamics simulations. In the first paper, an atomistic model was developed for aqueous solutions of sodium thiocyanate and potassium thiocyanate (NaSCN and KSCN). LÄS MER

  4. 3. Electrostatically Driven Structure Formation in Clay Dispersions

    Författare :Maria Jansson; Beräkningskemi; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Lera; Montmorillonit; Laponite®; Taktoid; Anisotropi; Överladdning; Interkalering; Grov korninga modeller; MD simuleringar; MC simuleringar; SAXS; Svälltryck; zeta-potential; Clay; Montmorillonite; Laponite®; Nanoplatelets; Tactoid; Anisotropy; Overcharging; Intercalation; Coarse-grained modeling; MD simulations; MC simulations; SAXS; Swelling pressure; zeta-potential;

    Sammanfattning : Clay minerals consist of clay platelets, which are anisotropic in both size and charge, and these can form a lamellar structure depending on the size, making it a seemingly perfect model system for an electrical double layer. The situation is however, from a structural point, slightly less ideal. LÄS MER

  5. 4. Swelling and Microstructure of Nanoplatelet Systems

    Författare :Axel Thuresson; Beräkningskemi; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Nanoplatelets; Model clay system; Coarse grained models; Statistical mechanics; MC simulations; MD simulations; SAXS; Cryo-TEM; Laponite; Montmorillonite; Swelling; Tactoid;

    Sammanfattning : Many clay minerals consist of charged nanoplatelets that swell in an aqueous solution. The swelling and the microstructure depend on the type of clay mineral but are also dependent on, for example, the ionic composition and the temperature of the solution. LÄS MER

  7. 5. Modelling Biomolecular Interactions of Protein Solutions : Combining Theories and Experiments

    Författare :Marco Polimeni; Beräkningskemi; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; Molecular modelling; Protein Solutions; Bio-inorganic Interfaces; Coarse-Grained Models; All-Atom Models; MC simulations; MD simulations; Light Scattering LS ; Small-angle X-ray scattering SAXS ;

    Sammanfattning : Nowadays, interactions of proteins in salt solutions and at the interface with inorganic surfaces are widely investigated as their understanding has numerous applications in medical, pharmaceutical, and biotechnological industries. However, studying these interactions is a complex task that requires appropriate strategies. LÄS MER