Molecular dynamics simulations of structure and dynamics in aqueous solution of neutral and ionized derivatives of poly(F): methyl, n-propyl, and isopropyl substitutions.

Chain dimensions, intermolecular structure and hydration of a series of uncharged and cationic poly(vinyl amine) [PVAm] linear polymers having hydrophobic substituent methyl, n-propyl, and isopropyl in the monomer are studied in aqueous solution by molecular dynamics simulations. A conformational transition occurs in the degree of ionization, α, range 0.3 to 0.