| 초록 |
We have developed the force fields by molecular dynamics simulations of polyvinyl alcohol(PVA), which exhibits hydrogen bonding interactions by the side groups, employing 2,4-pentanediol as a model molecule. We describe the hydrogen bonding only with electrostatic interactions and van der Waals interactions. In order to check the validity of this force field, we performed the molecular dynamics simulation and compared the X-ray data and NMR data of model compounds with the calculated results. In addition, we investigated how the conformations of PVA differ among the gas phase, solutions and melts. |
