Structure and dynamics of water surrounding the poly (methacrylic acid):A Molecular dynamics study
Journal
AIP Conference Proceedings
Journal Volume
982
Pages
800-803
Date Issued
2008
Author(s)
Abstract
All‐atom molecular dynamics simulations are used to study a single chain of poly(methacrylic acid) (PMAA) in aqueous solutions at various degrees of charge density. We observe that local arrangements of water molecules, surrounding the functional groups of COO− and COOH in the chain, behave differently and correlated well to the resulting chain conformation behavior. Furthermore, water molecules often act as a bridging agent between two neighboring COO− groups. These bridged water molecules are observed to stabilize the rod‐like chain conformation that the highly charged chain reveals, as they significantly limit torsional and bending degrees of the backbone monomers. In addition, they display different dynamic properties from the bulk water. Both the resulting oxygen and hydrogen spectra are greatly shifted due to the presence of strong H‐bonded interactions.
SDGs
Type
conference paper