Please wait a minute...
浙江大学学报（理学版）
浙江大学学报（理学版）  2021, Vol. 48 Issue (6): 694-699    DOI: 10.3785/j.issn.1008-9497.2021.06.007
物理学     
链刚性和剪切场对纳米棒在纳米复合体系中分布和取向的影响
李丰庆, 何林李
温州大学 数理学院 物理系，浙江 温州 325035
Effects of chain stiffness and shear flow on nanorod distribution and orientation in polymer melts
LI Fengqing, HE Linli
Department of Physics， College of Mathematics and Physics， Wenzhou University， Wenzhou 325035， Zhejiang Province， China
 全文: PDF(1620 KB)   HTML  
摘要： 纳米粒子在聚合物熔体中的分布规律备受关注。采用分子动力学模拟方法研究了纳米棒在聚合物熔体中的分布和取向行为。当高分子链与纳米棒间的相互作用较弱时，纳米棒呈直接接触聚集状态，不利于纳米复合材料性能的改善。当逐渐提高高分子链刚性时，纳米棒的分散程度略有提高；当向纳米复合体系施加剪切场并达到一定强度时，纳米棒的分散程度明显提高。在适当的链刚性和剪切场作用下，纳米棒不仅分散状态良好，而且呈一定的取向分布，纳米复合材料的性能得到较大提高。
关键词： 分子动力学;  纳米复合材料;  纳米棒;  分散度;  取向度    
Abstract: The distribution of nanoparticles in polymer melts is concerned by many researchers.In this paper,the molecular dynamics simulations method is used to investigate the dispersion and orientation of nanorods in polymer melts.We study the influence of the interfacial interaction between the polymer chain and the nanorods on the distribution of nanorod,and solved the relationship between chain stiffness and nanorod dispersion and orientation under the action of the shear flow.While at low interfacial interaction between the polymer chain and the nanorods,it exhibits a direct contact aggregation,which greatly prevents the realization of excellent performance of nanocomposites.With the increase of the chain stiffness,the dispersion of nanorods is slightly increased.Compared with the increase of the chain stiffness,the shear flow not only can greatly improve the dispersion of nanorods but also control the degree of nanorod orientation well.Especially in the semi-flexible polymer melts,one can expect to see the improved orientation and dispersion of nanorods in polymer melts under the shear flow.
Key words: molecular dynamics    nanocomposites    nanorods    dispersion    orientation
收稿日期: 2020-12-17 出版日期: 2021-11-25
CLC:  O 469  
基金资助: 国家自然科学基金资助项目（21674082）.
通讯作者: ORCID：https：//orcid.org/0000-0001-9297-4379，E-mail：linlihe@wzu.edu.cn.     E-mail: linlihe@wzu.edu.cn
作者简介: 李丰庆（1994—），ORCID：https：//orcid.org/0000-0002-3035-9060，男，硕士，主要从事高分子物理研；
服务　　
把本文推荐给朋友
加入引用管理器
E-mail Alert
RSS
作者相关文章　　
李丰庆
何林李

引用本文:

李丰庆, 何林李. 链刚性和剪切场对纳米棒在纳米复合体系中分布和取向的影响[J]. 浙江大学学报（理学版）, 2021, 48(6): 694-699.

LI Fengqing, HE Linli. Effects of chain stiffness and shear flow on nanorod distribution and orientation in polymer melts. Journal of Zhejiang University (Science Edition), 2021, 48(6): 694-699.

链接本文:

https://www.zjujournals.com/sci/CN/10.3785/j.issn.1008-9497.2021.06.007    或    https://www.zjujournals.com/sci/CN/Y2021/V48/I6/694

1 DUAN X H，ZHANG H，LIU J，et al.Optimizing the electrical conductivity of polymer nanocomposites under the shear field by hybrid fillers：Insights from molecular dynamics simulation［J］.Polymer，2019，168：138-145. DOI：10.1016/j.polymer.2019.02.028
2 GAO Y Y，HU F Y，WU Y P，et al.Understanding the structural evolution under the oscillatory shear field to determine the viscoelastic behavior of nanorod filled polymer nanocomposites［J］. Computational Materials Science，2018，142：192-199. DOI：10.1016/j.commatsci. 2017.09.051
3 HORE M J A，FRISCHKNECHT A L，COMPOSTO R J.Nanorod assemblies in polymer films and their dispersion-dependent optical properties［J］. ACS Macro Letters，2012，1（1）：115-121. DOI：10.1021/mz200031g
4 TANG L M，WEDER C.Cellulose whisker/epoxy resin nanocomposites［J］.ACS Applied Materials & Interfaces，2010，2（4）：1073-1080. DOI：10.1021/am100954n
5 VOGIATZIS G G，THEODOROU D N.Multiscale molecular simulations of polymer-matrix nanocomposites［J］.Archives of Computational Methods in Engineering，2018，25（3）：591-645. DOI：10.1007/s11831-016-9207-y
6 CHEN Y L，LIU J，LIU L，et al.Tailoring the alignment of string-like nanoparticle assemblies in a functionalized polymer matrix via steady shear［J］.RSC Advances，2017，7（15）：8898-8907. DOI：10. 1039/C6RA28060A
7 MA R B，MU G Y，ZHANG H，et al.Percolation analysis of the electrical conductive network in a polymer nanocomposite by nanorod functionalization［J］.RSC Advances，2019，9（62）：36324-36333. DOI：10.1039/C9RA04680A
8 GAO Y Y，CAO D P，WU Y P，et al.Controlling the conductive network formation of polymer nanocomposites filled with nanorods through the electric field［J］.Polymer，2016，101：395-405. DOI：10.1016/j.polymer.2016.08.103
9 CIFRA P.Channel confinement of flexible and semiflexible macromolecules［J］.The Journal of Chemical Physics，2009，131（22）：224903. DOI：10. 1063/1.3271830
10 BARANYAI A，CUMMINGS P T.Self-diffusion in strongly driven flows：A non-equilibrium molecular dynamics study［J］.Molecular Physics，1995，86（6）：1307-1314. DOI：10.1016/j.micromeso.2017.04.044
11 BEREZKIN A V，KUDRYAVTSEV Y V，GORKUNOV M V，et al.Ordering of anisotropic nanoparticles in diblock copolymer lamellae：Simulations with dissipative particle dynamics and a molecular theory［J］.The Journal of Chemical Physics，2017，146（14）：144902. DOI：10.1063/1.4979897
[1] 高菊先,丁斌远,何林李. 聚电解质链在柱状受限下的构象转变[J]. 浙江大学学报（理学版）, 2023, 50(5): 580-587.
[2] 龚书楠,胡婷媛,谢文惠,何林李,王向红. 二元环/线高分子在纳米棒界面区域的吸附行为[J]. 浙江大学学报（理学版）, 2022, 49(6): 698-705.
[3] 宋青亮, 王向红. 纳米复合体系中环形高分子链的构型[J]. 浙江大学学报（理学版）, 2018, 45(5): 562-568.
[4] 汪冒君， 宣南霞， 吴 军. 乙酰乳酸合成酶与抑制剂ZJ0777及CIE的分子对接和分子动力学模拟[J]. 浙江大学学报（理学版）, 2015, 42(6): 709-713.