Abstract
Molecular dynamics simulations are performed for aqueous solutions of polymers: Poly (vinyl alcohol) (PVA), Poly (vinyl methylether) (PVME), and Poly (N-isopropyl acrylamide) (PNiPAM). The distributions and dynamics of hydrogen-bonds, the translational diffusion of water, and the orientational relaxation of water are analyzed to investigate the properties of water which is highly influenced by the surrounding polymer chains. The water molecules around the polymer chains are highly hindered by the chains.
| Original language | English |
|---|---|
| Pages (from-to) | 359-374 |
| Number of pages | 16 |
| Journal | Molecular Simulation |
| Volume | 16 |
| Issue number | 4-6 |
| DOIs | |
| Publication status | Published - Jan 1 1996 |
| Externally published | Yes |
Keywords
- Hydrogel
- Molecular dynamics
- Polymer
- Simulation
- Water
ASJC Scopus subject areas
- Chemistry(all)
- Information Systems
- Modelling and Simulation
- Chemical Engineering(all)
- Materials Science(all)
- Condensed Matter Physics