Sökning: "force field development"
Visar resultat 6 - 10 av 135 avhandlingar innehållade orden force field development.
6. Light interactions in flexible conjugated dyes
Sammanfattning : In this thesis methodological developments have been made for the description of flexible conjugated dyes in room temperature spectrum calculations.The methods in question target increased accuracy and efficiency by combining classical molecular dynamics (MD) simulations with time-dependent response theory spectrum calculations. LÄS MER
7. Computer Simulations of Heterogenous Biomembranes
Sammanfattning : Molecular modeling has come a long way during the past decades and in the current thesis modeling of biological membranes is the focus. The main method of choice has been classical Molecular Dynamics simulations and for this technique a model Hamiltonian, or force field (FF), has been developed for lipids to be used for biological membranes. LÄS MER
8. Development of Composition Gradients in Cemented Carbides
Sammanfattning : This thesis concerns the formation of tough surface zones, depleted of cubic carbo-nitrides, in cemented carbides. Several materials with varied phase compositions, binder phase volume fraction, and carbon content have been investigated. LÄS MER
9. Modeling of biomembranes: from computational toxicology to simulations of neurodegenerative diseases
Sammanfattning : It was known from the middle of the last century that a cell-membrane is a lipid bilayer. Since that time a large number of experimental studies has been done in order to see how a certain molecule can penetrate through a membrane. LÄS MER
10. Near-field scanning optical microscopy and fractal characterization with atomic force microscopy and other methods
Sammanfattning : This thesis is devoted to the development of near-field scanning optical microscopy (NSOM) for aqueous solutions and to fractal characterization of steel surfaces with atomic force microscopy (AFM) and other methods. NSOM combines optical properties from a light microscope and the technique of scanning probe microscopy, SPM (invented in the early 1980’s). LÄS MER