Between the scales [Elektronische Ressource] : water from different perspectives / Christoph Junghans

Between the Scales:Waterfrom different PerspectivesDissertationzur Erlangung des Grades“Doktor der Naturwissenschaften”am Fachbereich Physikder Johannes Gutenberg-Universit¨at MainzChristoph Junghansgeb. in MerseburgMax-Planck-Institut fu¨r PolymerforschungMainz, 9. August 2010Tag der mu¨ndlichen Pru¨fung: 29. Okt. 2010AbstractWater is one of the most frequently studied fluids on earth. In this thesis,water was investigated at two resolutions using multi-scale computer simu-lation techniques. First, the atomistic and coarse-grained resolutions werestudied separately. In the atomistic resolution, a water molecule is describedchemically by three atoms, while in the coarse-grained case, a molecule ismodeled by a sphere.In this work, various coarse-grained models have been developed usingdifferent coarse-graining techniques, mainly iterative Boltzmann inversionanditerativeinverseMonteCarlo,whicharestructure-basedapproachesthataim toreproducedistributions, such as thepair distribution functions, of theatomistic model. In this context the Versatile Object-oriented Toolkit forCoarse-graining Applications (VOTCA) was developed.It was studied to which extent the coarse-grained models can simultane-ously reproduce several properties of the underlying atomistic model, suchas thermodynamic properties like pressure and compressibility or structuralproperties, which have not been used in the coarse-graining process, e. g.