Thermodynamic and structural properties of polystyrene/C60 composites: A molecular dynamics study

doi:10.1088/1674-1056/ab6312

中国物理B ›› 2020, Vol. 29 ›› Issue (2): 23104-023104.doi: 10.1088/1674-1056/ab6312

• SPECIAL TOPIC—Recent advances in thermoelectric materials and devices • 上一篇下一篇

Thermodynamic and structural properties of polystyrene/C₆₀ composites: A molecular dynamics study

Junsheng Yang(杨俊升), Ziliang Zhu(朱子亮), Duohui Huang(黄多辉), Qilong Cao(曹启龙)

1 Computational Physics Key Laboratory of Sichuan Province, Yibin University, Yibin 644000, China;
2 Weifang University of Science and Technology, Shouguang 262700, China

收稿日期:2019-09-11 修回日期:2019-11-29 出版日期:2020-02-05 发布日期:2020-02-05
通讯作者: Junsheng Yang, Qilong Cao E-mail:yangjunsheng2005@163.com;qlcao@mail.ustc.edu.cn
基金资助:
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).

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

Received:2019-09-11 Revised:2019-11-29 Online:2020-02-05 Published:2020-02-05
Contact: Junsheng Yang, Qilong Cao E-mail:yangjunsheng2005@163.com;qlcao@mail.ustc.edu.cn
Supported by:
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).

摘要/Abstract

摘要： 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 T_g 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 T_g (rubbery region). However, the CTE decreases with increasing content of C₆₀ below T_g (glassy region).

关键词: polystyrene/C₆₀ composites, molecular dynamics, glass transition, diffusion

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 T_g 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 T_g (rubbery region). However, the CTE decreases with increasing content of C₆₀ below T_g (glassy region).

Key words: polystyrene/C₆₀ composites, molecular dynamics, glass transition, diffusion

中图分类号: (Molecular dynamics and other numerical methods)

31.15.xv

65.80.-g (Thermal properties of small particles, nanocrystals, nanotubes, and other related systems) 65.40.De (Thermal expansion; thermomechanical effects)

杨俊升, 朱子亮, 黄多辉, 曹启龙. Thermodynamic and structural properties of polystyrene/C₆₀ composites: A molecular dynamics study[J]. 中国物理B, 2020, 29(2): 23104-023104.

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[J]. Chin. Phys. B, 2020, 29(2): 23104-023104.

参考文献 31

[1]	Tsagaropoulos G and Eisenberg A 1995 Macromolecules 28 396 doi: 10.1021/ma00105a059
[2]	Bing L, Lingyu L, Bingbing W and Li C Y 2009 Nat. Nanotechnol. 4 358 doi: 10.1038/nnano.2009.91
[3]	Kropka J M, Garcia S V and Green P F 2008 Nano Lett. 8 1061 doi: 10.1021/nl072980s
[4]	Oh H and Green P F 2009 Nat. Mater. 8 139 doi: 10.1038/nmat2354
[5]	Ndoro T V M, Voyiatzis E, Ghanbari A, Theodorou D N, Böhm M C and Müllerplathe F 2011 Macromolecules 44 2316 doi: 10.1021/ma102833u
[6]	Cho J, Joshi M S and Sun C T 2006 Compos. Sci. & Technol. 66 1941 doi: s. Sci.
[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 doi: 10.1021/ma900475h
[8]	Sun Y, Li H, Huang Y, Chen E, Zhao L, Gan Z and Yan S 2006 Polymer 47 2455 doi: 10.1016/j.polymer.2006.02.002
[9]	Cheng S, Hu W, Yu M and Yan S 2007 Polymer 48 4264 doi: 10.1016/j.polymer.2007.05.030
[10]	Chang H, Zhang J, Lin L I, Wang Z, Yang C, Takahashi I, Ozaki Y and Yan S 2010 Macromolecules 43 362 doi: 10.1021/ma902235f
[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 doi: 10.1063/1.2179132
[12]	Wei C, Srivastava D and Cho K 2002 Nano Lett. 2 647 doi: 10.1021/nl025554+
[13]	Yang S, Choi J and Cho M 2012 Acs Appl. Mater. & Interfaces 4 4792 doi: ppl. Mater.
[14]	Yang S and Cho M 2009 Appl. Phys. Lett. 94 223104 doi: 10.1063/1.3143669
[15]	Yu S, Yang S and Cho M 2009 Polymer 50 945 doi: 10.1016/j.polymer.2008.11.054
[16]	Liu J, Wu S, Zhang L, Wang W and Cao D 2011 Phys. Chem. Chem. Phys. Pccp 13 518 doi: 10.1039/C0CP00297F
[17]	Yang M J, Koutsos V and Zaiser M 2005 J. Phys. Chem. B 109 10009 doi: 10.1021/jp0442403
[18]	Sun H 1998 J. Phys. Chem. B 102 7338 doi: 10.1021/jp980939v
[19]	Stevens M J 2001 Macromolecules 34 2710 doi: 10.1021/ma000553u
[20]	Wu C and Xu W 2006 Polymer 47 6004 doi: 10.1016/j.polymer.2006.06.025
[21]	Tack J L and Ford D M 2008 J. Mol. Graph. & Modell. 26 1269 doi: l. Graph.
[22]	Yang J S, Yang C L, Wang M S, Chen B D and Ma X G 2012 Rsc Adv. 2 2836 doi: 10.1039/c2ra00751g
[23]	Grujicic M, Cao G and Roy W N 2004 Appl. Surf. Sci. 227 349 doi: 10.1016/j.apsusc.2003.12.018
[24]	Andersena H C 1983 J. Comput. Phys. 52 24 doi: 10.1016/0021-9991(83)90014-1
[25]	Song T, Goh S H and Lee S Y 2003 Polymer 44 2563 doi: 10.1016/S0032-3861(03)00102-2
[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 doi: 10.1088/1674-1056/22/9/098101
[28]	Teh S L, Linton D, Sumpter B and Dadmun M D 2011 Macromolecules 44 7737 doi: 10.1021/ma200795g
[29]	Sanz A, Wong H C, Nedoma A J, Douglas J F and Cabral J T 2015 Polymer 68 47 doi: 10.1016/j.polymer.2015.05.001
[30]	Yang J S, Yang C L, Wang M S, Chen B D and Ma X G 2011 Phys. Chem. Chem. Phys. 13 15476 doi: 10.1039/c1cp20695h
[31]	Harmandaris V A and Kremer K 2009 Macromolecules 42 791 doi: 10.1021/ma8018624

Thermodynamic and structural properties of polystyrene/C₆₀ composites: A molecular dynamics study

Thermodynamic and structural properties of polystyrene/C₆₀ composites: A molecular dynamics study

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