|本期目录/Table of Contents|

[1]王金剑,周洲,王刚,等.块体聚乙烯相变过程中结构及性质的分子动力学模拟[J].南京工业大学学报(自然科学版),2015,37(05):34-41.[doi:10.3969/j.issn.1671-7627.2015.05.006]
 WANG Jinjian,ZHOU Zhou,WANG Gang,et al.Molecular dynamics simulation on structure and properties of bulk polyethylene during phase transition[J].Journal of NANJING TECH UNIVERSITY(NATURAL SCIENCE EDITION),2015,37(05):34-41.[doi:10.3969/j.issn.1671-7627.2015.05.006]
点击复制

块体聚乙烯相变过程中结构及性质的分子动力学模拟()
分享到:

《南京工业大学学报(自然科学版)》[ISSN:1671-7627/CN:32-1670/N]

卷:
37
期数:
2015年05期
页码:
34-41
栏目:
出版日期:
2015-09-10

文章信息/Info

Title:
Molecular dynamics simulation on structure and properties of bulk polyethylene during phase transition
文章编号:
1671-7627(2015)05-0034-08
作者:
王金剑周洲王刚朱小蕾
南京工业大学 化工学院 材料化学工程国家重点实验室,江苏 南京 210009
Author(s):
WANG JinjianZHOU ZhouWANG GangZHU Xiaolei
State Key Laboratory of Materials-Oriented Chemical Engineering,College of Chemical Engineering,Nanjing Tech University,Nanjing 210009,China
关键词:
聚乙烯 结晶 分子动力学模拟 链构象
Keywords:
polyethylene crystallization molecular dynamics simulation chain conformation
分类号:
O631.1;O642.4
DOI:
10.3969/j.issn.1671-7627.2015.05.006
文献标志码:
A
摘要:
通过分子动力学模拟研究不同链长的聚乙烯(PE)块体在熔化和结晶过程中结构和性质的变化。能量分解分析从热力学角度探究不同相互作用在相变中的作用。扩散系数则用于动力学的考察。结构快照、键取向有序参数、键长、键角和二面角分布以及反式构象概率揭示块体结构和链结构的变化。结果表明:不同链长的PE在熔化和结晶过程中表现出不同的相行为。短链PE可生成有序晶体,而长链PE则形成半晶。具有较短链的PE晶体由伸直链和一次折叠链构成。而在较低有序度的半晶中,链的构象主要为自由卷曲链以及包含部分伸直链段的多次折叠链。长链间的缠绕在动力学上阻碍了这些半晶向晶态的转变。
Abstract:
Structure and property changes of bulk polyethylene(PE)with different chain lengths during melting and crystallization were studied in terms of molecular dynamics simulation.Energy component analyses were used to detect the effects of different interactions on phase transition from the viewpoint of thermodynamics.Influences of kinetic factors were measured with diffusion coefficient.Structural snapshot,bond orientation order parameter,bond length,bond angle,and dihedral angle distributions,and percentage of trans conformations revealed the changes in bulk and chain structures.Results demonstrated that the PE polymers with short and long chains had different phase behaviors in melting and crystallization.Ordered crystalline could be formed for short chains,while they were semi-crystalline for the longer ones.The PE crystalline with short chain length consisted of the extended and one-folded chains,while the freely curled and several-folded chains with partly extended segments were the main chain conformations for semi-crystalline with lower order degree.Entanglement between long chains hindered the transition from semi-crystalline to crystalline in kinetics.

参考文献/References:

[1] Hossain D,Tschopp M A,Ward D K,et al.Molecular dynamics simulations of deformation mechanisms of amorphous polyethylene[J].Polymer,2010,51(25):6071-6083.
[2] Shimizu T,Yamamoto T.Melting and crystallization in thin film of n-alkanes:a molecular dynamics simulation[J].J Chem Phys,2000,113(8):3351-3359.
[3] Yildirim E,Yurtsever M.A comparative study on the efficiencies of polyethylene compatibilizers by using theoretical methods[J].J Polym Res,2012,doi:10.1007/s10965-011-9771-7.
[4] Cheng S Z D,Lotz B.Nucleation control in polymer crystallization:structural and morphological probes in different length-and time-scales for selection processes[J].Philos T R Soc A,2003,361:517-536.
[5] Olmsted P D,Poon W C K,McLeish T C B,et al.Spinodal-assisted crystallization in polymer melts[J].Phys Rev Lett,1998,81(2):373-376.
[6] Point J J.A new theoretical approach of the secondary nucleation at high supercooling[J].Macromolecules,1979,12(4):770-775.
[7] Meyer H,Muller-Plathe F.Formation of chain-folded structures in supercooled polymer melts examined by MD simulations[J].Macromolecules,2002,35(4):1241-1252.
[8] Yamamoto T.Molecular dynamics simulation of polymer ordering[J].J Chem Phys,1998,109(11):4638-4645; 2001,115(18):8675-8680.
[9] Esselink K,Hilbers P A J,van Beest B W H.Molecular dynamics study of nucleation and melting of n-alkanes[J].J Chem Phys 1994,101(10):9033-9041.
[10] Takeuchi H.Structure formation during the crystallization induction period of a short chain-molecule system:a molecular dynamics study[J].J Chem Phys,1998,109(13):5614-5621.
[11] Fujiwara S,Sato T.Molecular dynamics simulation of structural formation of short polymer chains[J].Phys Rev Lett,1998,80(5):991-994.
[12] Waheed N,Lavine M S,Rutledge G C.Molecular simulation of crystal growth in n-eicosane[J].J Chem Phys,2002,116(5):2301-2309.
[13] Waheed N,Ko M J,Rutledge G C.Molecular simulation of crystal growth in long alkanes[J].Polymer,2005,46(20):8689-8702.
[14] Toxvaerd S.Comment on constrained molecular dynamics of macromolecules[J].J Chem Phys,1987,87(10):6140-6143.
[15] Plimpton S.Fast parallel algorithms for short-range molecular dynamics[J].J Comput Phys,1995,117(1):1-19.
[16] Nosé S.A unified formulation of the constant temperature molecular-dynamics methods[J].J Chem Phys,1984,81(1):511-519.
[17] Hoover W G.Canonical dynamics:equilibrium phase-space distributions[J].Phys Rev A,1985,31(3):1695-1697.
[18] Yamamoto T.Molecular dynamics of polymer crystallization revisited:crystallization from the melt and the glass in longer polyethylene[J].J Chem Phys,2013,139(5):054903.

相似文献/References:

[1]赵学娟,张军.聚偏氟乙烯在不同温度乙醇中的结晶行为[J].南京工业大学学报(自然科学版),2013,35(04):17.[doi:10.3969/j.issn.1671-7627.2013.04.004]
 ZHAO Xuejuan,ZHANG Jun.Crystallization behavior of poly(vinylidene fluoride)in ethanol at different temperatures[J].Journal of NANJING TECH UNIVERSITY(NATURAL SCIENCE EDITION),2013,35(05):17.[doi:10.3969/j.issn.1671-7627.2013.04.004]
[2]范伟平,吴月,王丽娅.溶剂对苯丙酮酸钠结晶的影响[J].南京工业大学学报(自然科学版),1997,19(04):43.
 Fan Weiping Wu Yue Department of Biotechnology and Bioengineering,Nanjing University of Chemical Technology,Nanjing,et al.SOLVENT EFFECT ON CRYSTALLIZATION OF PHENYLPYRUVIC ACID SODIUM SALT[J].Journal of NANJING TECH UNIVERSITY(NATURAL SCIENCE EDITION),1997,19(05):43.
[3]陈苏,潘恩黎.PE/PS合金的研究进展[J].南京工业大学学报(自然科学版),1997,19(04):101.
 Chen Su Department of Chemical Engineering,Nanjing University of Chemical Technology,Nanjing,et al.DEVELOPMENT OF STUDYING ON PE/PS ALLOYS[J].Journal of NANJING TECH UNIVERSITY(NATURAL SCIENCE EDITION),1997,19(05):101.

备注/Memo

备注/Memo:
收稿日期:2014-11-13
基金项目:国家自然科学基金(21276122,91434109)
作者简介:王金剑(1987—),男,江苏泰州人,博士生,主要研究方向为计算化学; 朱小蕾(联系人),教授,E-mail:xlzhu@njtech.edu.cn.
引用本文:王金剑,周洲,王刚,等.块体聚乙烯相变过程中结构及性质的分子动力学模拟[J].南京工业大学学报:自然科学版,2015,37(5):34-41..
更新日期/Last Update: 2015-09-20