| 초록 |
The behavior of dilute salt-free solutions of charged flexible polymer molecules in poor solvents is studied using molecular dynamics simulations. The polymer molecule is modeled as a chain of charged spheres, the counterions are modeled as charged spheres, and the solvent molecules are incorporated explicitly and modeled as uncharged spheres. The pearl-necklace structures predicted by theory and observed in simulations with implicit solvent are not clearly seen in snapshots of chain conformations, although there is a clustering of monomers. An analysis of the single chain structure factor using a Kratky plot is misleading, and not consistent with an analysis of cluster formation or a visual examination of snap-shots. The simulations suggest that the presence of explicit solvent molecules can be an important aspect of polyelectrolyte behavior in poor solvents. |
