嵌段共聚物/碳纳米管纳米复合材料的杂化粒子场分子动力学模拟
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- 英文论文题名：Nanocomposites of block copolymer/CNTs:hybrid particle-field molecular dynamics simulation
- 论文作者：赵英 ; 于乃森 ; 董斌
- 英文论文作者：Ying Zhao ; Naisen Yu ; Bin Dong ; School of Physics and Materials Engineering ; Dalian Nationalities University
- 年：2016
- 作者机构：大连民族大学物理与材料工程学院;
- 论文关键词：嵌段共聚物 ; 碳纳米管 ; 杂化粒子场分子动力学模拟
- 会议召开时间：2016-08-25
- 会议录名称：中国化学会2016年软物质理论计算与模拟会议论文摘要集
- 语种：中文
- 分类号：TB383.1;TB33
- 学会代码：ZGHY
- 会议名称：中国化学会2016年软物质理论计算与模拟会议
- 会议地点：中国天津
- 主办单位：中国化学会
- 学会名称：中国化学会
- 页数：2
- 文件大小：182k
- 原文格式：D
- 会议级别：全国
摘要
我们利用杂化粒子场分子动力学模拟方法研究了碳纳米管在不同聚合物相中的自组装过程。这种高效的计算手段可以模拟大尺度体系(最高为1,500,000粒子)。模拟了嵌段共聚物相分离的不同制备方法获得的熔体。碳纳米管在以下三种不同的具有对称不相容嵌段的嵌段共聚物链熔体中进行了自组装。(1)在一个模拟箱中放置具有随机取向的嵌段共聚物和碳纳米管随机分布的混合物(BRCR);(2)将具有随机位置和方向的碳纳米管放入已经自组装为层状相的嵌段共聚物模板中(BTCR);(3)将碳米管以随机取向插入嵌段共聚物层状相模板中的兼容嵌段中,但是所有碳米管都与层状界面平行(BTCO)。建立在不同的初始结构获得的嵌段共聚物体系的模拟结果,可以预测基于目前的嵌段共聚物和碳纳米管相分离的制造技术,可以导致共连续缺陷的纳米结构的形成。这可以在较低的纳米管含量下,合成具有较低的逾渗值和较高电导率的纳米复合材料。此外,基于有序层状的嵌段共聚物相得纳米模板可在比碳纳米管逾渗值高时,获得相对更高的电导率。
Self assembly processes of Carbon Nanotubes(CNTs),dispersed in different polymer phases,have been investigated using hybrid particle-field molecular dynamics(MD-SCF).This efficient computational technique allowed the simulation of large scale systems(up to ~1,500,000 particles).Phase separating block copolymer meltshave been simulated by considering different preparation strategies.CNTs assemblies have been obtained in melts of symmetric block copolymer chains with incompatible blocks in three different ways as follows:(I) starting from a random mixture of BCP and CNTs both randomly distributed in a random orientation in the simulation boxes(named BRCR),(II) placing CNTs in random position and orientation into the BCP template already assembled in lamellar morphology(named BTCR),and(III) placing CNTs in the compatible block of BCP lamellar template in random orientations but always parallel to lamellar planes(named BTCO).On the basis of simulation results obtained for BCPs systems with different starting configurations,it possible to speculate that fabrication techniques based on contemporary BCPs and CNTs phase separations,leading to co-continuous defective nanostructures,can be more efficient in producing nanocomposites with lower percolation threshold and higher conductivities at low CNTs contents.On the other hand,nanopatterning based on ordered lamellar BCPs phases could give higher conductivities for contents of CNTs higher than percolation threshold.
Self assembly processes of Carbon Nanotubes(CNTs),dispersed in different polymer phases,have been investigated using hybrid particle-field molecular dynamics(MD-SCF).This efficient computational technique allowed the simulation of large scale systems(up to ~1,500,000 particles).Phase separating block copolymer meltshave been simulated by considering different preparation strategies.CNTs assemblies have been obtained in melts of symmetric block copolymer chains with incompatible blocks in three different ways as follows:(I) starting from a random mixture of BCP and CNTs both randomly distributed in a random orientation in the simulation boxes(named BRCR),(II) placing CNTs in random position and orientation into the BCP template already assembled in lamellar morphology(named BTCR),and(III) placing CNTs in the compatible block of BCP lamellar template in random orientations but always parallel to lamellar planes(named BTCO).On the basis of simulation results obtained for BCPs systems with different starting configurations,it possible to speculate that fabrication techniques based on contemporary BCPs and CNTs phase separations,leading to co-continuous defective nanostructures,can be more efficient in producing nanocomposites with lower percolation threshold and higher conductivities at low CNTs contents.On the other hand,nanopatterning based on ordered lamellar BCPs phases could give higher conductivities for contents of CNTs higher than percolation threshold.
引文
[1]Zhao,Y.;De Nicola,A.;Kawakatsu,T.;Milano,G.J.Comput.Chem.2012,33,868.
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[2]Zhao,Y.;Milano,G.;Cong,Y.;Yu,N.;He,Y.Y.;Cong,Y.;Yuan,Q.;Dong,B.J.Phys.Chem.C,2015,119,25009.