Monomer units differentiated solvation in an acrylic acid crosslinked polyelectrolyte. A combined HF/MB study

A suitable model for molecular dynamics simulation studies of an acrylic ac id (AA) polyelectrolyte gel considering explicit water molecules is present ed. It consists of a molecule of crosslinker bound to four AA strands compl etely ionized. Radial distribution functions and nonbonding energy results calculated with both molecular and quantum mechanics methods show that a di fferentiated solvation occurs for monomer units located at different distan ces from the crosslinker molecule. The used calculation methodology and the found differentiated solvation could be very interesting for polyelectroly te gel studies and their applications.