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Thermodynamic and structural properties of polystyrene/C60 composites: A molecular dynamics study |
| Junsheng Yang(杨俊升)1, Ziliang Zhu(朱子亮)2, Duohui Huang(黄多辉)1, Qilong Cao(曹启龙)1 |
1 Computational Physics Key Laboratory of Sichuan Province, Yibin University, Yibin 644000, China;
2 Weifang University of Science and Technology, Shouguang 262700, China |
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Abstract To tailor properties of polymer composites are very important for their applications. Very small concentrations of nanoparticles can significantly alter their physical characteristics. In this work, molecular dynamics simulations are performed to study the thermodynamic and structural properties of polystyrene/C60 (PS/C60) composites. The calculated densities, glass transition temperatures, and coefficient of thermal expansion of the bulk PS are in agreement with the experimental data available, implying that our calculations are reasonable. We find that the glass transition temperature Tg increases accordingly with an added concentration of C60 for PS/C60 composites. However, the self-diffusion coefficient D decreases with increase of addition of C60. For the volumetric coefficients of thermal expansion (CTE) of bulk PS and PS/C60 composites, it can be seen that the CTE increases with increasing content of C60 above Tg (rubbery region). However, the CTE decreases with increasing content of C60 below Tg (glassy region).
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Received: 11 September 2019
Revised: 29 November 2019
Accepted manuscript online:
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PACS:
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31.15.xv
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(Molecular dynamics and other numerical methods)
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65.80.-g
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(Thermal properties of small particles, nanocrystals, nanotubes, and other related systems)
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65.40.De
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(Thermal expansion; thermomechanical effects)
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| Fund: Project supported by the National Natural Science Foundation of China (Grant No. 11704329), the Scientific Research Fund of Sichuan Provincial Education Department of China (Grant No. 15ZB293), the Pre-Research Project of Yibin University of China (Grant No. 2019YY06), and the Open Research Fund of Computational Physics Key Laboratory of Sichuan Province at Yibin University of China (Grant No. JSWL2014KF02). |
Corresponding Authors:
Junsheng Yang, Qilong Cao
E-mail: yangjunsheng2005@163.com;qlcao@mail.ustc.edu.cn
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Cite this article:
Junsheng Yang(杨俊升), Ziliang Zhu(朱子亮), Duohui Huang(黄多辉), Qilong Cao(曹启龙) Thermodynamic and structural properties of polystyrene/C60 composites: A molecular dynamics study 2020 Chin. Phys. B 29 023104
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| [1] |
Tsagaropoulos G and Eisenberg A 1995 Macromolecules 28 396
|
| [2] |
Bing L, Lingyu L, Bingbing W and Li C Y 2009 Nat. Nanotechnol. 4 358
|
| [3] |
Kropka J M, Garcia S V and Green P F 2008 Nano Lett. 8 1061
|
| [4] |
Oh H and Green P F 2009 Nat. Mater. 8 139
|
| [5] |
Ndoro T V M, Voyiatzis E, Ghanbari A, Theodorou D N, Böhm M C and Müllerplathe F 2011 Macromolecules 44 2316
|
| [6] |
Cho J, Joshi M S and Sun C T 2006 Compos. Sci. & Technol. 66 1941
|
| [7] |
Yan C, Horn R M V, Tsai C C, Graham M J, Jeong K U, Wang B, Auriemma F, Rosa C D, Lotz B and Cheng S Z D 2009 Macromolecules 42 4758
|
| [8] |
Sun Y, Li H, Huang Y, Chen E, Zhao L, Gan Z and Yan S 2006 Polymer 47 2455
|
| [9] |
Cheng S, Hu W, Yu M and Yan S 2007 Polymer 48 4264
|
| [10] |
Chang H, Zhang J, Lin L I, Wang Z, Yang C, Takahashi I, Ozaki Y and Yan S 2010 Macromolecules 43 362
|
| [11] |
Mahfuz H, Adnan A, Rangari V K, Hasan M M, Jeelani S, Wright W J and Deteresa S J 2006 Appl. Phys. Lett. 88 083119
|
| [12] |
Wei C, Srivastava D and Cho K 2002 Nano Lett. 2 647
|
| [13] |
Yang S, Choi J and Cho M 2012 Acs Appl. Mater. & Interfaces 4 4792
|
| [14] |
Yang S and Cho M 2009 Appl. Phys. Lett. 94 223104
|
| [15] |
Yu S, Yang S and Cho M 2009 Polymer 50 945
|
| [16] |
Liu J, Wu S, Zhang L, Wang W and Cao D 2011 Phys. Chem. Chem. Phys. Pccp 13 518
|
| [17] |
Yang M J, Koutsos V and Zaiser M 2005 J. Phys. Chem. B 109 10009
|
| [18] |
Sun H 1998 J. Phys. Chem. B 102 7338
|
| [19] |
Stevens M J 2001 Macromolecules 34 2710
|
| [20] |
Wu C and Xu W 2006 Polymer 47 6004
|
| [21] |
Tack J L and Ford D M 2008 J. Mol. Graph. & Modell. 26 1269
|
| [22] |
Yang J S, Yang C L, Wang M S, Chen B D and Ma X G 2012 Rsc Adv. 2 2836
|
| [23] |
Grujicic M, Cao G and Roy W N 2004 Appl. Surf. Sci. 227 349
|
| [24] |
Andersena H C 1983 J. Comput. Phys. 52 24
|
| [25] |
Song T, Goh S H and Lee S Y 2003 Polymer 44 2563
|
| [26] |
Brandrup J, Immergut E H, Grulke E A, Abe A and Bloch D R 1999 Polymer Handbook (New York: Wiley) Vol. 89
|
| [27] |
Yang J S, Huang D H, Cao Q L, Li Q, Wang L Z and Wang F H 2013 Chin. Phys. B 22 098101
|
| [28] |
Teh S L, Linton D, Sumpter B and Dadmun M D 2011 Macromolecules 44 7737
|
| [29] |
Sanz A, Wong H C, Nedoma A J, Douglas J F and Cabral J T 2015 Polymer 68 47
|
| [30] |
Yang J S, Yang C L, Wang M S, Chen B D and Ma X G 2011 Phys. Chem. Chem. Phys. 13 15476
|
| [31] |
Harmandaris V A and Kremer K 2009 Macromolecules 42 791
|
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