Local structure and dynamic properties of molecules in anisotropic liquids extracted from molecular dynamic simulations. The case of acetonitrile in polyacrylamide hydrogels
Abstract
The
diversity of the local mobility of probe molecules in hydrogels, caused by local structural inhomogeneity
has been investigated by molecular simulation. Molecular dynamics (MD) is used, to examine both qualitative
concepts to get insight into molecular processes in local structures and quantitative concepts to clarify
and calculate the local MD in anisotropic liquids. We extend the global correlation concept, to calculate
the reorientational correlation on pieces of trajectories of individual probe molecules in equivalent local environments.
It shows that, as experimental results indicate, local