Molecular dynamics studies on the aggregation of Y-shaped fluoroalkanes
Molecular dynamics (MD) calculations have been performed on the aggregation of clusters with up to 128 Y-shaped perfluoroalkylated molecules of the type C10F20 [C7H15](2) (Y-A/128) and C10H20 [C7F15](2) (Y-B/128) as well as mixed clusters (Y-A/64+Y-B/64) using the AMBER 5 program. The effect of the segregation tendency of the chemically different parts and the influence of the steric repulsion due to the wedge shape of the molecules on the structure formation have been studied. The results have been analyzed by snapshots, radial atom pair distribution functions, orientational correlation functions as well as diffusion coefficients and are compared with the corresponding findings on clusters of alkanes and perfluoroalkanes. Electronic supplementary material to this paper can be obtained by using the Springer LINK server located at http://dx.doi.org/10.1007/s00894-002-0092y.
amber 5 distribution functions diffusion coefficients fluorine effect