6533b871fe1ef96bd12d1b17

RESEARCH PRODUCT

Spinodal decomposition of polymer solutions: molecular dynamics simulations of the two-dimensional case.

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description

As a generic model system for phase separation in polymer solutions, a coarse-grained model for hexadecane/carbon dioxide mixtures has been studied in two-dimensional geometry. Both the phase diagram in equilibrium (obtained from a finite size scaling analysis of Monte Carlo data) and the kinetics of state changes caused by pressure jumps (studied by large scale molecular dynamics simulations) are presented. The results are compared to previous work where the same model was studied in three-dimensional geometry and under confinement in slit geometry. For deep quenches the characteristic length scale ℓ(t) of the formed domains grows with time t according to a power law close to [Formula: see text]. Since in this problem both the polymer density ρ(p) and the solvent density ρ(s) matter, the time evolution of the density distribution P(L)(ρ(p),ρ(s),t) in L × L subboxes of the system is also analyzed. It is found that in the first stage of phase separation the system separates locally into low density carbon dioxide regions that contain no polymers and regions of high density polymer melt that are supersaturated with this solvent. The further coarsening proceeds via the growth of domains of rather irregular shapes. A brief comparison of our findings with results of other models is given.