Citation: Rong-liang Wu, Xin-long Qiu, Xiao-zhen Yang. Molecular Dynamics Simulations of Atomistic Hydration Structures of Poly(vinyl methyl ether)[J]. Chinese Journal of Polymer Science, ;2016, 34(11): 1396-1410. doi: 10.1007/s10118-016-1853-x shu

Molecular Dynamics Simulations of Atomistic Hydration Structures of Poly(vinyl methyl ether)

a.
College of Material Science and Engineering, State Key Laboratory for Modification of Chemical Fibers and Polymer Materials, Donghua University, Shanghai 201620, China
b.
Beijing National Laboratory for Molecular Sciences, State Key Laboratory of Polymer Science and Engineering, Joint Laboratory of Polymer Science and Materials, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China

Corresponding author: Rong-liang Wu, wurl@dhu.edu.cn
Received Date: 13 March 2016
Revised Date: 20 June 2016
Accepted Date: 23 June 2016

Fund Project: the Innovation Program of Shanghai Science and Technology Commission 14521100600the National Natural Science Foundation of China 21304017

Molecular dynamics simulations have been performed on the aqueous solutions of poly(vinyl methyl ether) (PVME) at various concentrations. Both radial and spatial distribution functions are used to investigate the detailed hydration structures. The structures of water are found to get increasingly concentrated when polymers are introduced and the water motions are severely hindered by the polymer matrix. At low concentrations, larger populations of tt conformers in meso dyads than those at higher concentrationsare found and this phenomenon is believed to be due to the increasing in bonding of water molecule to two ether oxygens in meso dyad. At higher concentrations, the size and conformations of polymers are quite similar to those in bulk. A transition of hydrogen bond fractions between PVME and water at around the concentration of 0.3 is observed and this value is perfectly in agreement with the results of conformational analysis and Raman spectra. Second neighbor hydrogen bond statistics revealed the domination of complicated hydrogen bond networks at low concentrations, but single hydrogen bonds as well as isolated clusters composed of 2-4 water molecules are usual around each polymer repeat unit.
- Molecular dynamics,
- Poly(vinyl methyl ether),
- Solvation structure,
- Hydrogen bonds
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