Nargess Mehdipour

Molecular simulations have an important role in investigating the structural and dynamical properties of soft matter. Part of this thesis is devoted to the study of self-assembly of surfactants, which occurs over time- and length-scales much larger than those achievable in atomistic simulations. For this purpose, we have employed the dissipative particle dynamics simulation method. However, in charged surfactants, the charged dissipative particle dynamics beads form stable ion pairs over the whole simulation time. In this respect, most of the existing dissipative particle dynamics simulation studies of micelle formation in surfactants are devoted to uncharged surfactants. The most important achievement, over the existing literature, in this part is the development of a method for calculating electrostatic interactions in the dissipative particle dynamics simulations. This enables us to study micelle formation in charged surfactants, using the dissipative particle dynamics simulation method. In another part of this thesis, we have studied water uptake of gecko keratin, which is an important protein, using atomistic simulations. Understanding the relationship between the relative humidity and the water content is important for understanding the mechanism of wet adhesion of gecko keratin. It is worth mentioning that there exists no experimental/theoretical data on the water content of gecko keratin in the literature.