| 초록 |
In polyvinylalcohol, there is a special interaction which normal synthetic macromolecules do not have, i.e, hydrogen bonding. This interaction causes the conformational deviation of polyvinylalcohol from polymers. Molecular Dynamics simulations are performed for melt systems of polyvinylalcohol in order to find out how the hydrogen bonding affects it’s structure. The local packing and conformations are investigated in terms of pair distribution functions and torsional angle autocorrelation functions. The chain dynamics are also investigated by monitoring the rates of torsional transitions and the orientational autocorrelation times of various C-H vectors which can be compared with experimental spin-lattice relaxation times. |
