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
1. [1]
  van Durme, K., Loozen, E., Nies, E. and van Mele, B., Macromolecules, 2005, 38:10234 doi: 10.1021/ma051745y
2. [2]
  Schafer-Soenen, H., Moerkerke, R., Berghmans, H., Koningsveld, R., Dusek, K. and Solc, K., Macromolecules, 1997, 30:410 doi: 10.1021/ma960114o
3. [3]
  Maeda, H., J. Polym. Sci., Part B:Polym. Phys., 1994, 32:91 doi: 10.1002/polb.1994.090320112
4. [4]
  van Durme, K., van Assche, G., Nies, E. and van Mele, B., J. Phys. Chem. B., 2007, 111:1288 doi: 10.1021/jp063322j
5. [5]
  Sun, B., Lai, H. and Wu, P., J. Phys. Chem. B., 2011, 115:1335 doi: 10.1021/jp1066007
6. [6]
  Némethy, G. and Scheraga, H.A., J. Chem. Phys., 1962, 36:3401 doi: 10.1063/1.1732473
7. [7]
  Frank, H.S. and Evans, M.W., J. Chem. Phys., 1945, 13:507 doi: 10.1063/1.1723985
8. [8]
  Tamai, Y.T. and Nakanishi, K., Macromolecules, 1996, 29:6750 doi: 10.1021/ma951635z
9. [9]
  Meeussen, F., Bauwens, Y., Moerkerke, R., Nies, E. and Berghmans, H., Polymer, 2000, 41:3737 doi: 10.1016/S0032-3861(99)00513-3
10. [10]
  Maeda, Y., Langmuir, 2001, 17:1737 doi: 10.1021/la001346q
11. [11]
  Zhang, J., Berge, B., Meeussen, F., Nies, E., Berghmans, H. and Shen, D., Macromolecules, 2003, 36:9145 doi: 10.1021/ma0303869
12. [12]
  Zeng, X. and Yang, X., J. Phys. Chem. B, 2004, 108:17384 doi: 10.1021/jp047076s
13. [13]
  Loozen, E., Nies, E., Heremans, K. and Berghmans, H., J. Phys. Chem. B, 2006, 110:7793
14. [14]
  Nies, E., Berghmans, H., Heenan, R.K. and King, S.M., J. Phys. Chem. B, 2006, 110:5321 doi: 10.1021/jp055718l
15. [15]
  Xavier, P. and Bose, S., J. Phys. Chem. B., 2013, 117:8633 doi: 10.1021/jp404610w
16. [16]
  Bharati, A., Xavier, P., Kar, G.P., Madras, G. and Bose, S., J. Phys. Chem. B, 2014, 118:2214
17. [17]
  van der Spoel, D., van Maaren, P.J., Larsson, P. and Timneanu, N., J. Phys. Chem. B, 2006, 110:4393 doi: 10.1021/jp0572535
18. [18]
  Kokubo, H. and Pettitt, B.M., J. Phys. Chem. B, 2007, 111:5233 doi: 10.1021/jp067659x
19. [19]
  Zhang, R., Li, H., Lei, Y. and Han, S., J. Phys. Chem. B, 2005, 109:7482 doi: 10.1021/jp044566b
20. [20]
  Vishnyakov, A., Lyubartsev, A.P. and Laaksonen, A., J. Phys. Chem. A, 2001, 105:1702 doi: 10.1021/jp0007336
21. [21]
  Jorgensen, W.L. and Tirado-Rives, J., J. Am. Chem. Soc., 1988, 110:1657 doi: 10.1021/ja00214a001
22. [22]
  Berendsen, H.J.C., Grigera, J.R. and Straatsma, T.P., J. Phys. Chem., 1987, 91:6269 doi: 10.1021/j100308a038
23. [23]
  Kaminski, G.A., Friesner, R.A., Tirado-Rives, J. and Jorgensen, W.L., J. Phys. Chem. B, 2001, 105:6474 doi: 10.1021/jp003919d
24. [24]
  Jorgensen, W.L., Maxwell, D.S. and Tirado-Rives, J., J. Am. Chem. Soc., 1996, 118:11225 doi: 10.1021/ja9621760
25. [25]
  Jorgensen, W.L., Chandrasekhar, J., Madura, J.D., Impey, R.W. and Klein, M.L., J. Chem. Phys., 1983, 79:926 doi: 10.1063/1.445869
26. [26]
  Maaren, P.J.v. and Spoel, D.v.d., J. Phys. Chem. B, 2001, 105:2618 doi: 10.1021/jp003843l
27. [27]
  Spoel, D.v.d. and Maaren, P.J.v., J. Chem. Theo. Comput., 2006, 2:1 doi: 10.1021/ct0502256
28. [28]
  Guillot, B., J. Mol. Liq., 2002, 101:219 doi: 10.1016/S0167-7322(02)00094-6
29. [29]
  Spoel, D.v.d., Lindahl, E., Hess, B., Groenhof, G., Mark, A.E. and Berendsen, H.J.C., J. Comput. Chem., 2005, 26:1701 doi: 10.1002/(ISSN)1096-987X
30. [30]
  Ryckaert, J.P. and Bellemans, A., Far. Disc. Chem. Soc., 1978, 66:95 doi: 10.1039/dc9786600095
31. [31]
  Nosé, S., Mol. Phys., 1984, 52:255 doi: 10.1080/00268978400101201
32. [32]
  Hoover, W.G., Phys. Rev. A, 1985, 31:1695 doi: 10.1103/PhysRevA.31.1695
33. [33]
  Parrinello, M. and Rahman, A., J. Appl. Phys., 1981, 52:7182 doi: 10.1063/1.328693
34. [34]
  Essmann, U., Perera, L., Berkowitz, M.L., Darden, T., Lee, H. and Pedersen, L.G., J. Chem. Phys., 1995, 103:8577 doi: 10.1063/1.470117
35. [35]
  Darden, T., York, D. and Pedersen, L., J. Chem. Phys., 1993, 98:10089 doi: 10.1063/1.464397
36. [36]
  Hess, B., Bekker, H., Berendsen, H.J.C. and Fraaije, J.G.E.M., J. Comput. Chem., 1997, 18:1463 doi: 10.1002/(ISSN)1096-987X
37. [37]
  Miyamoto, S. and Kollman, P.A., J. Comput. Chem., 1992, 13:952 doi: 10.1002/(ISSN)1096-987X
38. [38]
  Luzar, A. and Chandler, D., Nature, 1996, 379:55 doi: 10.1038/379055a0
39. [39]
  Luzar, A. and Chandler, D., Phys. Rev. Lett., 1996, 76:928 doi: 10.1103/PhysRevLett.76.928
40. [40]
  Wu, R., Ji, Q., Kong, B. and Yang, X., Sci China Ser B-Chem, 2008, 51:736 doi: 10.1007/s11426-008-0078-4
41. [41]
  Eisenberg, D. and Kauzmann, W. "The structure and properties of water", Oxford University Press, London, U.K., 1969
42. [42]
  Shiomi, T., Hamada, F., Nasako, T., Yoneda, K., Imai, K. and Nakajima, A., Macromolecules, 1990, 23:229 doi: 10.1021/ma00203a039
43. [43]
  Byutner, O.G. and Smith, G.D., Macromolecules, 2000, 33:4264 doi: 10.1021/ma9918295
44. [44]
  Redlich, O. and Kister, A.T., Ind. Eng. Chem., 1948, 40:345 doi: 10.1021/ie50458a036
45. [45]
  Gubskaya, A.V. and Kusalik, P.G.J., Phys. Chem. A., 2004, 108:7165 doi: 10.1021/jp048921+
46. [46]
  Laaksonen, A., Kusalik, P.G. and Svishchev, I.M.J., Phys. Chem. A., 1997, 101:5910 doi: 10.1021/jp970673c
47. [47]
  Yang, X., Kang, S., Hsu, S.L., Stidham, H.D., Smith, P.B. and Leugers, A., Macromolecules, 2001, 34:5037 doi: 10.1021/ma001969a
48. [48]
  Yang, X., Su, Z., Wu, D., Hsu, S.L. and Stidham, H.D., Macromolecules, 1997, 30:3796 doi: 10.1021/ma961804v
49. [49]
  Scheiner, S., "Hydrogen bonding", Oxford University Press, New York, 1997
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