Relaxação em sistemas moleculares complexos

TL;DRAbstract

In this Thesis are presented studies by Molecular Dynamics simulations on some molecular systems presenting complex dynamics behavior (i.e., relaxation process caracterized by multiple time scales), including saccharides aqueous solutions, double helix DNA systems, air/water interfaces containing surfactants, and supercooled water. These systems, although clearly distinct, present common points concerning their dynamical properties. In saccharides aqueous solutions, we found clusters of solute molecules stabilized by hydrogen bonds which, depending on the concentration, can be percolated through the whole extension of the system. The water molecules are located within pools created by cavities in this cluster and present very slow dynamic due to confinement. Results of various properties are computed and compared to recent experimental NRM, neutron scattering, and dielectric relaxation data. We studied dynamical process of a double helix DNA using the Generalized Born (GB) Solvation mo

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