(397i) Phase Behavior of Weak Polyelectrolyte Materials

Weak linear polyelectrolytes in dilute conditions undergo a first-order coil-to-globular transition whose character is intrinsically dependent on the mutual balance of solvation, charge strength and pH. Such transitions are of great interest in the creation of smart materials which can preferentially swell or deswell, evincing subtle changes in the environment. These applications necessarily utilize multiple chains together in a cross-linked network, or as part of a brush-functionalized surface. As such, it is imperative that the behavior of such systems at higher chain-densities be elucidated and understood. In this work, we utilize a coarse-grain hybrid grand-canonical Monte Carlo and Molecular Dynamics approach to explore the free energetic topography of a model hydrophobic polybase and explore the role of salt concentration and valency to influence the structure and phase behavior of weak polyelectrolyte chains, stars and brushes.