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Molecular dynamics simulations of atomistic hydration structures of poly(vinyl methyl ether)

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Abstract

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.

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Authors and Affiliations

  1. College of Material Science and Engineering, State Key Laboratory for Modification of Chemical Fibers and Polymer Materials, Donghua University, Shanghai, 201620, China

    Rong-liang Wu  (吴荣亮) & **n-long Qiu

  2. Bei**g 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, Bei**g, 100190, China

    **ao-zhen Yang

Authors
  1. Rong-liang Wu  (吴荣亮)
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  2. **n-long Qiu
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  3. **ao-zhen Yang
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Corresponding author

Correspondence to Rong-liang Wu  (吴荣亮).

Additional information

This work was financially supported by the National Natural Science Foundation of China (Nos. 21304017 and 21471030), the Fundamental Research Funds for the Central Universities, and the Innovation Program of Shanghai Municipal Education Commission, and the Innovation Program of Shanghai Science and Technology Commission (No.14521100600).

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Wu, Rl., Qiu, Xl. & Yang, Xz. Molecular dynamics simulations of atomistic hydration structures of poly(vinyl methyl ether). Chin J Polym Sci 34, 1396–1410 (2016). https://doi.org/10.1007/s10118-016-1853-x

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  • DOI: https://doi.org/10.1007/s10118-016-1853-x

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