alexa Molecular Dynamics Simulations of Atomistic Detailed Hydration Structures of Poly(vinyl methyl ether) | OMICS International| Abstract

ISSN: 2161-0398

Journal of Physical Chemistry & Biophysics

  • Research Article   
  • J Phys Chem Biophys 2015, Vol 5(6): 192
  • DOI: 10.4172/2161-0398.1000192

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

Rongliang Wu1,2*, Xinlong Qiu1, Xiguo Zeng2, Bin Kong2 and Xiaozhen Yang2
1College of Material Science and Engineering, State Key Laboratory for Modification of Chemical Fibers and Polymer Materials, Donghua University, Shanghai, China
2Beijing National Laboratory for Molecular Sciences, State Key Laboratory of Polymer Science and Engineering, Joint Laboratory of Polymer Science and Materials, Beijing, China
*Corresponding Author : Rongliang Wu, College of Material Science and Engineering, State Key Laboratory for Modification of Chemical Fibers and Polymer Materials, Donghua University, Shanghai 201620, China, Tel: +862167792914, Email: [email protected]

Received Date: Oct 27, 2015 / Accepted Date: Nov 07, 2015 / Published Date: Nov 10, 2015

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 concentrations are found and this phenomenon is believed to be due to the increase of water molecule bonding to two ether oxygens in meso dyad. At higher concentrations the sizes and conformations of polymers are quite similar with 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 coincides perfectly well with the results of conformational analysis and Raman spectra. Second neighbor hydrogen bond statistics showed that complicated hydrogen bond networks take the lead at low concentrations, but single hydrogen bonds as well as isolated clusters composed of 2-4 water molecules are found common around each polymer repeat unit.

Keywords: Molecular dynamics; PVME; Hydration structure; Solvation

Citation: Wu R, Qiu X, Zeng X, Kong B, Yang X (2015) Molecular Dynamics Simulations of Atomistic Detailed Hydration Structures of Poly(vinyl methyl ether). J Phys Chem Biophys 5: 192. Doi: 10.4172/2161-0398.1000192

Copyright: © 2015 Wu R, et al. This is an open-access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited.

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