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Molecular Dynamics Study of Polymer−Water Interaction in Hydrogels. 1. Hydrogen-Bond Structure
Abstract
Molecular dynamics simulations have been performed for hydrogel models of poly(vinyl alcohol) (PVA), poly(vinyl methyl ether) (PVME), and poly( N -isopropylacrylamide) (PNiPAM). The spatial distributions and stability of hydrogen bonds in the vicinity of polymer segments are analyzed to investigate the properties of water which is highly cooperative with the surrounding polymer chains. Water−water hydrogen bonds are enhanced around hydrophobic groups especially for PVME and PNiPAM by the hydrophobic hydration. Hydrogen bonds are also stabilized around hydrophilic groups for PVME and PNiPAM. The stabilization is accounted for by a severe constraint of the mutual orientation between water and polar group.
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Cites
Computer Simulation of Liquids
Allen, M. P., & Tildesley, D. J. (2017) · doi:10.1093/oso/9780198803195.001.0001 · Cited by 20,945
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Danielsen, S. P. O., Beech, H. K., Wang, S., El-Zaatari, B. M., Wang, X., Sapir, L., Ouchi, T., Wang, Z., Johnson, P. N., Hu, Y., et al. (2021) · Chemical Reviews · doi:10.1021/acs.chemrev.0c01304 · Cited by 336
Effect of ionic crosslinking on the water state in hydrogel chitosan membranes
Ostrowska-Czubenko, J., & Gierszewska-Drużyńska, M. (2009) · Carbohydrate Polymers · doi:10.1016/j.carbpol.2009.01.036 · Cited by 278
Maeda, Y., Nakamura, T., & Ikeda, I. (2001) · Macromolecules · doi:10.1021/ma001306t · Cited by 253
Instant Thermal Switching from Soft Hydrogel to Rigid Plastics Inspired by Thermophile Proteins
Nonoyama, T., Lee, Y. W., Ota, K., Fujioka, K., Hong, W., & Gong, J. P. (2020) · Advanced Materials · doi:10.1002/adma.201905878 · Cited by 208
Metadata
- Authors
- Tamai, Y., Tanaka, H., & Nakanishi, K.
- Venue
- Macromolecules
- Publisher
- American Chemical Society (ACS)
- Published
- 1996-01-01
- Volume
- 29
- Issue
- 21
- Pages
- 6750-6760
- ISSN
- 0024-9297 (ISSN-L)
- 1520-5835
- OpenAlex
- W1978572996
- Cited by
- 264
- References
- 1
- FWCI
- 3.09
- Type
- journal article
- Language
- en
- Open access
- closed
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