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Molecular dynamics simulation with a coarse grain model is performed to study the influence of single nanoparticle on the polymer crystallization behavior. By changing the mode of action of the polymer-nanoparticle (i.e. attraction or repulsion), the strength of the polymer-nanoparticle interactions, as well as the chain length of the polymer molecular, and by calculating the bond order parameter to characterize the influence in the cooling process, different effects of single nanoparticle on the polymer crystallization behavior are studied. This study has shown that the nanoparticle has no obvious effect on the whole polymer system composed of single nanoparticles. However, nanoparticles can promote the degree of order of polymer chains in crystallization process and enhance partially the polymer crystallization. Under the attraction and strong strength of the polymer-nanoparticle interaction, it is found that obviously the nanoparticle enhances the polymer crystallization partially. Furthermore, the chain length of the polymer molecular also shows some effect on the crystallization and the long-chain sample has a better enhancement for the polymer crystallization than the short-chain one under a strong attraction strength.
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Keywords:
- nanoparticle/polymer systems /
- semi-crystalline /
- crystallization behavior /
- molecular dynamics simulation
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[2] Gao X, Jin M N, Bu H S 2000 J. Polym. Sci. Part B: Polym. Phys 38 3285
[3] Mucha M, Marszalek J, Fidrych A 2000 Polymer 41 4137
[4] Kim S H, Ahn S H, Hirai T 2003 Polymer 44 5625
[5] Zhou X M, Chen X M, Wu X B, Shui J P, Zhu Z G 2011 Acta Phys. Sin. 60 036102 (in Chinese) [周学懋, 陈晓萌, 吴学邦, 水嘉鹏, 朱震刚 2011 60 036102]
[6] Strobl G 2000 Eur. Phys. J. E 3 165
[7] Starr F W, Schrøder T B, Glotzer S C 2002 Macromolecules 35 4481
[8] Rittigstein P, Torkelson J M 2006 J. Polym. Sci. Part B: Polym. Phys. 44 2935
[9] LeBaron P C, Wang Z, Pinnavaia T J 1999 Appl. Clay Sci. 15 11
[10] Andrews R, Weisenberger M C 2004 Curr. Opin. Solid State Mat. Sci. 8 31
[11] Sahoo N G, Rana S, Cho J W, Li L, Chan S H 2010 Prog. Polym. Sci. 35 837
[12] Wu X B, Shang S Y, Xu Q L, Shui J P, Zhu Z G 2007 Acta Phys. Sin. 56 4798 (in Chinese) [吴学邦, 尚淑英, 许巧玲, 水嘉鹏, 朱震钢 2007 56 4798]
[13] Smith J S, Bedrov D, Smith G D 2003 Compos. Sci. Technol. 63 1599
[14] Brown D 2007 Macromolecules 41 1499
[15] Wu X B, Xu Q L, Shang S Y, Shui J P 2008 Chin. Phys. Lett. 25 1338
[16] Liu J, Gao Y Y, Cao D P, Zhang L Q, Guo Z H 2011 Langmuir 27 7926
[17] Liu J, Wu S Z, Zhang L Q, Wang W C, Cao D P 2011 Phys. Chem. Chem. Phys. 13 518
[18] Wang X H, Li S B, Zhang L X, Liang H J 2011 Chin Phys B 20 083601
[19] Duan F L, Yan S D 2012 Chin. J. Comput. Phys. 29 759 (in Chinese) [段芳莉, 颜世铛 2012 计算物理 29 759]
[20] Meyer H, Muller-Plathe F 2001 J. Chem. Phys 115 7807
[21] Reith D, Meyer H, Muller-Plathe F 2001 Macromolecules 34 2335
[22] Meyer H, Muller-Plathe F 2002 Macromolecules 35 1241
[23] Meyer H 2006 J. Chem. Theory Comput 2 616
[24] Zhang D S, Meyer H 2007 J. Polym. Sci. Part B: Polym. Phys. 45 2161
[25] Plimpton S 1995 J. Comput. Phys. 7 1
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[1] Jancar J, Douglas J F, Starr F W, Kumar S K, Cassagnau P, Lesser A J, Sternstein S S, Buehler M J 2010 Polymer 51 3321
[2] Gao X, Jin M N, Bu H S 2000 J. Polym. Sci. Part B: Polym. Phys 38 3285
[3] Mucha M, Marszalek J, Fidrych A 2000 Polymer 41 4137
[4] Kim S H, Ahn S H, Hirai T 2003 Polymer 44 5625
[5] Zhou X M, Chen X M, Wu X B, Shui J P, Zhu Z G 2011 Acta Phys. Sin. 60 036102 (in Chinese) [周学懋, 陈晓萌, 吴学邦, 水嘉鹏, 朱震刚 2011 60 036102]
[6] Strobl G 2000 Eur. Phys. J. E 3 165
[7] Starr F W, Schrøder T B, Glotzer S C 2002 Macromolecules 35 4481
[8] Rittigstein P, Torkelson J M 2006 J. Polym. Sci. Part B: Polym. Phys. 44 2935
[9] LeBaron P C, Wang Z, Pinnavaia T J 1999 Appl. Clay Sci. 15 11
[10] Andrews R, Weisenberger M C 2004 Curr. Opin. Solid State Mat. Sci. 8 31
[11] Sahoo N G, Rana S, Cho J W, Li L, Chan S H 2010 Prog. Polym. Sci. 35 837
[12] Wu X B, Shang S Y, Xu Q L, Shui J P, Zhu Z G 2007 Acta Phys. Sin. 56 4798 (in Chinese) [吴学邦, 尚淑英, 许巧玲, 水嘉鹏, 朱震钢 2007 56 4798]
[13] Smith J S, Bedrov D, Smith G D 2003 Compos. Sci. Technol. 63 1599
[14] Brown D 2007 Macromolecules 41 1499
[15] Wu X B, Xu Q L, Shang S Y, Shui J P 2008 Chin. Phys. Lett. 25 1338
[16] Liu J, Gao Y Y, Cao D P, Zhang L Q, Guo Z H 2011 Langmuir 27 7926
[17] Liu J, Wu S Z, Zhang L Q, Wang W C, Cao D P 2011 Phys. Chem. Chem. Phys. 13 518
[18] Wang X H, Li S B, Zhang L X, Liang H J 2011 Chin Phys B 20 083601
[19] Duan F L, Yan S D 2012 Chin. J. Comput. Phys. 29 759 (in Chinese) [段芳莉, 颜世铛 2012 计算物理 29 759]
[20] Meyer H, Muller-Plathe F 2001 J. Chem. Phys 115 7807
[21] Reith D, Meyer H, Muller-Plathe F 2001 Macromolecules 34 2335
[22] Meyer H, Muller-Plathe F 2002 Macromolecules 35 1241
[23] Meyer H 2006 J. Chem. Theory Comput 2 616
[24] Zhang D S, Meyer H 2007 J. Polym. Sci. Part B: Polym. Phys. 45 2161
[25] Plimpton S 1995 J. Comput. Phys. 7 1
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