化工新型材料

化工新型材料 ›› 2018, Vol. 46 ›› Issue (5) : 158-160.

科学研究

正二十六烷烃体系相变过程的分子动力学模拟研究

作者信息 +

Molecular dynamics simulation on phase change process of n-hexacosane system

Li Xinfang¹, Wu Shuying²

Author information +

文章历史 +

Received		Published
2016-12-21		2018-05-20
Issue Date	Revised Date
2018-07-03	2016-12-21

PDF (2376K)

摘要

采用分子动力学模拟的方法,用末端距分布、扭转角分布和全局取向有序参数对正二十六烷烃体系相变过程的微观结构变化进行了研究。研究表明:体系的有序性均随着温度的升高而逐渐降低,正二十六烷烃分子在熔化过程中倾向于采取伸展和交叉两种构象,且逐渐以交叉构象为主,这一倾向与熔化过程中体系有序度降低的热力学理论一致。根据体系自扩散系数的突变,可以计算出正二十六烷烃的熔化与凝固温度分别为329.4K和335.1K,与实验值基本吻合。

Abstract

The phase change process of n-hexacosane system was investigated using molecular dynamics (MD) method.MD simulation results indicated that n-hexacosane molecules gradually turned disorderly with increasing temperature.The investigation on the microstructures at temperatures revealed that n-hexacosane molecules tended to arrange with stretching and crossing conformations during the melting process,and gradually taken the cross conformation as the main conformation,which was consistent with the fundamental of order-decrease.According to the sharp change of self-diffusion constants with the simulation temperatures,the melting temperature and solidification point were 329.4K and 335.1K,respectively,which were consistent with the experimental ones.

关键词

正二十六烷烃 / 相变 / 微观结构 / 扩散系数 / 分子动力学

Key words

n-hexacosane / phase change / microstructure / diffusion coefficient / molecular dynamics

引用本文

引用格式 ▾

正二十六烷烃体系相变过程的分子动力学模拟研究[J]. 化工新型材料, 2018, 46(5): 158-160 DOI:

登录浏览全文

4963

注册一个新账户忘记密码

参考文献

原文顺序 | 出版日期 | 本文引用

[1] Seddegh S,Wang X L,Henderson A D.Solar domestic hot water systems using latent heat energy storage medium:a review[J].Renewable and Sustainable Energy Reviews,2015,49(4):517-533.
[2] Fan L,Khodadadi J.Thermal conductivity enhancement of phase change materials for thermal energy storage:a review[J].Renewable and Sustainable Energy Reviews,2011,15(1):24-30.
[3] 张仁元.相变材料与相变储能技术[M].北京:科学出版社,2009.
[4] 李志生,张姝婷.相变材料的研究进展与应用综述[J].建筑节能,2016,44(4):57-60.
[5] 张飞,陶则超,郭全贵.压缩膨胀石墨/石蜡相变复合材料微观结构与强化传热研究[J].化工新型材料,2016,44(6):135-137.
[6] Stritih U,Butala V.Experimental investigation of energy saving in buildings with PCM cold storage[J].International Journal of Refrigeration,2010,33(33):1676-1683.
[7] Li H,Marcus P,Christian D.Evaluation of paraffin/water emulsion as a phase change slurry for cooling applications[J].Energy,2009,34(9):1145-1151.
[8] 陈宇.管壳内石蜡相变传热过程的数值模拟与优化[D].长沙:中南大学,2014.
[9] 张金辉.石蜡及其复合相变材料的热物性研究[D].青岛:青岛科技大学,2014.
[10] 张平.石蜡类相变材料的设计及其热物性与阻燃性能研究[D].合肥:中国科学技术大学,2011.
[11] 闫全英,王威.低温相变石蜡储热性能的实验研究[J].太阳能学报,2006,27(8):805-810.
[12] 饶中浩,汪双凤,张艳来,等.相变材料热物理性质的分子动力学模拟[J].物理学报,2013,62(5):323-328.
[13] Ma P C,Kim J K,Tang B Z.Functionalization of carbon nanotubes using a silane coupling agent[J].Carbon,2006,44(15):3232-3238.
[14] 殷开梁,徐端钧,夏庆,等.正十六烷体系凝固过程的分子动力学模拟[J].物理化学学报,2004,20(3):302-305.
[15] Fujiwara S,Sato T.Molecular dynamics simulations of structural formation of a single polymer chain:bond-orientational order and conformational defects[J].J Chem Phys,1997,107(2):613-622.
[16] 杨海凤,李海龙,肖亚梅,等.受限于碳纳米管中水结构及其扩散的分子动力学模拟研究[J].人工晶体学报,2014,43(12):3295-3300.
[17] Nie C D,Tong X Wu S Y,et al.Paraffin confined in carbon nanotubes as nanoencapsulated phase change materials:experimental and molecular dynamics studies[J].Royal Society of Chemistry,2015,5(113):92812-92817.