Sökning: "MD simulations"

Visar resultat 11 - 15 av 142 avhandlingar innehållade orden MD simulations.

  1. 11. 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

  3. 12. 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

  4. 13. Conjugated Polymers for Neural Interfaces : Prospects, possibilities and future challenges

    Författare :Maria Asplund; Hans von Holst; Olle Inganäs; Thomas Stieglitz; KTH; []
    Nyckelord :TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; MEDICIN OCH HÄLSOVETENSKAP; MEDICAL AND HEALTH SCIENCES; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; neuroprosthetics; conjugated polymers; conducting polymers; PEDOT; functional electrical stimulation; neural electrodes; Medical engineering; Medicinsk teknik; Neuroscience; Neurovetenskap; Functional materials; Funktionella material;

    Sammanfattning : Within the field of neuroprosthetics the possibility to use implanted electrodes for communication with the nervous system is explored. Much effort is put into the material aspects of the electrode implant to increase charge injection capacity, suppress foreign body response and build micro sized electrode arrays allowing close contact with neurons. LÄS MER

  5. 14. P-hacking in academic research : a critical review of the job strain model and of the association between night work and breast cancer in women

    Författare :Michael Ingre; Stefan Wiens; Gustav Nilsonne; Kimmo Eriksson; Stockholms universitet; []
    Nyckelord :SAMHÄLLSVETENSKAP; SOCIAL SCIENCES; Psychology; psykologi;

    Sammanfattning : P-hacking can be described as a more or less deliberate, explorative approach to data analysis with a flexible/opportunistic search space and the reporting of primarily statistically significant findings. This leads to inflated type-1 error rates and to bias in reported estimates in the scientific literature. LÄS MER

  7. 15. Protein-water interactions studied by molecular dynamics simulations

    Författare :Filip Persson; Biofysikalisk kemi; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; MD simulations; NMR nuclear magnetic resonance ; MRD; water dynamics; protein dynamics; protein hydration; Amide hydrogen exchange; Internal water; compressibility;

    Sammanfattning : Most proteins have evolved to function optimally in aqueous environments, and the interactions between protein and water therefore play a fundamental role in the stability, dynamics, and function of proteins. Although we understand many details of water, we understand much less about the protein-water interface. LÄS MER