Strongly charged flexible polyelectrolytes in poor solvents: Molecular dynamics simulations with explicit solvent

摘要: The behavior of salt-free solutions charged flexible polymer molecules in poor solvents is studied using molecular dynamics simulations. are modeled as chains spheres, the counterions and solvent incorporated explicitly uncharged spheres. equilibrium static dynamic properties a function quality. In many-chain systems, for slightly solvents, no peak observed structure factor at low semidilute concentrations, but appears higher concentrations. this regime, form bead–necklace structures, strongly correlated with polyions. When quality decreased further, nonzero solution becomes unstable towards phase separation. dense takes on spherical, cylindrical, or lamellar structures depending concentration. mass charge density profiles polyions an oscillatory distance. separation slows down diffusion normal to interface by two three orders magnitude, has little effect parallel interface. These results qualitatively different from simulations where treated implicitly via pairwise-induced attraction between beads.