Structure and dynamics of atactic Na+-poly(acrylic) acid (PAA) polyelectrolyte in aqueous solution in dilute, semi-dilute and concentrated regimes

摘要

Structural and dynamic properties of aqueous solution of atactic poly(acrylic) acid (PAA) in dilute, semi-dilute and concentrated regimes were studied by fully atomistic molecular dynamics simulations with explicit solvent description, as a function of polymer concentration c (i.e. volume fraction phi(p)) and charge density f. PAA size (R-g, R) decreases with phi(p) in semi-dilute and concentrated regimes, due to increase in counter-ion condensation. For all values of f, in dilute regime (c