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The phase change material (PCM), which is based on straight-chain alkanes, has received more and more attention for thermal management. To explore the mechanism of the thermal property of PCM from the microscopic scale, the molecular model of the PCM which consists of n-dodecane with amorphous structure is established in this study. The molecular dynamics (MD) simulation is performed with periodic boundary conditions and COMPASS force field. The melting temperature of n-dodecane is also determined by differential scanning calorimeter (DSC). The results show that the deviation of the isobaric heat capacity of the n-dodecane based PCM by MD method from the perviously reported value is 6.5%. The deviation of the simulated melting temperature of the PCM from the value from the DSC analysis is 7.6%. The simulated thermal conductivity of the PCM shows a slightly decreasing trend with pressure increasing, in a range of 0.1–0.4 W·m-1·K-1.
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Keywords:
- diffusion coefficient /
- specific heat capacity /
- thermal conductivity /
- molecular dynamics
[1] Rao Z H, Wang S F, Zhang Z G 2012 Renew. Sust. Energ. Rev. 16 3136
[2] Rao Z H, Wang S F, Zhang G Q 2011 Energy Convers. Manage. 52 3408
[3] Chen Q, Wang S Y, Sun M H 2012 Acta Phys. Sin. 61 146101 (in Chinese) [陈青, 王淑英, 孙民华 2012 61 146101]
[4] Xia D, Wang X Q 2012 Acta Phys. Sin. 61 130510 (in Chinese) [夏冬, 王新强 2012 61 130510]
[5] Yang P, Wu Y S, Xu H F, Xu X X, Zhang L Q, Li P 2011 Acta Phys. Sin. 60 066601 (in Chinese) [杨平, 吴勇胜, 许海锋, 许鲜欣, 张立强, 李培 2011 60 066601]
[6] Yin K L, Xu D J, Xia Q, Ye Y J, Wu G Y, Chen C L 2004 Acta Phys. Chim. Sin. 20 302 (in Chinese) [殷开梁, 徐端钧, 夏庆, 叶雅静, 邬国英, 陈正隆 2004 物理化学学报 20 302]
[7] Que Y, Liu C, Chen Q Y 2010 Mat. Rev. 24 77 (in Chinese) [阙燚, 刘朝, 陈秋阳 2010 材料导报 24 77]
[8] Rao Z H, Wang S F, Zhang Y L 2012 Phase Transitions 85 400
[9] Andersen H C 1980 J. Chem. Phys. 72 2384
[10] Berendsen H J C, Postma J P M, van Gunsteren W F, DiNola A, Haak J R 1984 J. Chem. Phys. 81 3684
[11] Allen M P, Tildesley D J 1987 Clarendon Press (Oxford) p78
[12] Karasawa N, Goddard W A 1992 Macromolecules 25 7268
[13] Eward P P 1921 Ann. Phys. 369 253
[14] Sun H 1998 J. Phys. Chem. B 102 7338
[15] Accelrys Software Inc 2010 Materials Studio Release Notes, Release 5.5, San Diego: Accelrys Software Inc.
[16] Nosé S 1991 Prog. Theor. Phys. Suppl. 103 1
[17] Gao Y F 2011 Ph. D. Dissertation (Shanghai: East China Normal University) (in Chinese) [高玉凤 2011 博士学位论文 (上海: 华东师范大学)]
[18] West R C 1977 Handbook of Chemistry and Physics (58th ed.) (CRC Press)
[19] Tanaka Y, ltani Y, Kubota H, Makita T 1988 Int. J. Thermophys 9 331
[20] Rao Y, Lin G, Luo Y, Chen S, Wang L 2007 Heat Transfer-Asian Research 36 28
[21] Sari A, Karaipekli A 2007 Appl. Therm. Eng. 27 1271
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[1] Rao Z H, Wang S F, Zhang Z G 2012 Renew. Sust. Energ. Rev. 16 3136
[2] Rao Z H, Wang S F, Zhang G Q 2011 Energy Convers. Manage. 52 3408
[3] Chen Q, Wang S Y, Sun M H 2012 Acta Phys. Sin. 61 146101 (in Chinese) [陈青, 王淑英, 孙民华 2012 61 146101]
[4] Xia D, Wang X Q 2012 Acta Phys. Sin. 61 130510 (in Chinese) [夏冬, 王新强 2012 61 130510]
[5] Yang P, Wu Y S, Xu H F, Xu X X, Zhang L Q, Li P 2011 Acta Phys. Sin. 60 066601 (in Chinese) [杨平, 吴勇胜, 许海锋, 许鲜欣, 张立强, 李培 2011 60 066601]
[6] Yin K L, Xu D J, Xia Q, Ye Y J, Wu G Y, Chen C L 2004 Acta Phys. Chim. Sin. 20 302 (in Chinese) [殷开梁, 徐端钧, 夏庆, 叶雅静, 邬国英, 陈正隆 2004 物理化学学报 20 302]
[7] Que Y, Liu C, Chen Q Y 2010 Mat. Rev. 24 77 (in Chinese) [阙燚, 刘朝, 陈秋阳 2010 材料导报 24 77]
[8] Rao Z H, Wang S F, Zhang Y L 2012 Phase Transitions 85 400
[9] Andersen H C 1980 J. Chem. Phys. 72 2384
[10] Berendsen H J C, Postma J P M, van Gunsteren W F, DiNola A, Haak J R 1984 J. Chem. Phys. 81 3684
[11] Allen M P, Tildesley D J 1987 Clarendon Press (Oxford) p78
[12] Karasawa N, Goddard W A 1992 Macromolecules 25 7268
[13] Eward P P 1921 Ann. Phys. 369 253
[14] Sun H 1998 J. Phys. Chem. B 102 7338
[15] Accelrys Software Inc 2010 Materials Studio Release Notes, Release 5.5, San Diego: Accelrys Software Inc.
[16] Nosé S 1991 Prog. Theor. Phys. Suppl. 103 1
[17] Gao Y F 2011 Ph. D. Dissertation (Shanghai: East China Normal University) (in Chinese) [高玉凤 2011 博士学位论文 (上海: 华东师范大学)]
[18] West R C 1977 Handbook of Chemistry and Physics (58th ed.) (CRC Press)
[19] Tanaka Y, ltani Y, Kubota H, Makita T 1988 Int. J. Thermophys 9 331
[20] Rao Y, Lin G, Luo Y, Chen S, Wang L 2007 Heat Transfer-Asian Research 36 28
[21] Sari A, Karaipekli A 2007 Appl. Therm. Eng. 27 1271
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