纳米复合材料自组装结构与电学性能的杂化粒子场分子动力学模拟
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- 英文论文题名：Self-assembled structure and electrical property of nanocomposites: hybrid particle-field molecular dynamics simulation
- 论文作者：赵英 ; 董大朋 ; 于乃森 ; 董斌
- 英文论文作者：Ying Zhao ; Dapeng Dong ; 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：碳纳米管 ; 嵌段共聚物 ; 自组装结构 ; 电学性质 ; 杂化粒子场分子动力学模拟
- 会议召开时间：2016-07-01
- 会议录名称：中国化学会第30届学术年会摘要集-第四十分会：纳米体系理论与模拟
- 语种：中文
- 分类号：TB33
- 学会代码：ZGHY
- 会议名称：中国化学会第30届学术年会-第四十分会 ; 纳米体系理论与模拟
- 会议地点：中国辽宁大连
- 主办单位：中国化学会
- 学会名称：中国化学会
- 页数：1
- 文件大小：266k
- 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)。在由珠簧链制成的不同模板中,柔性棒状颗粒的聚集过程可以模拟到毫秒级别。较长的碳纳米管体系的平衡态形貌与几个实验上的研究假设,即碳纳米管自组装为二级"多尺度"组装,吻合得很好。利用杂化粒子场分子动力学模拟所获得的碳纳米管结构,运动电阻网络法来计算自组装结构的电学性能。对于较长的碳纳米管,计算出的电导率行为与许多实验上获得的定律相一致。
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). Aggregation of flexible rod-like particles included in different matrices made of a bead spring chains, has been modeled on millisecond scale. The equilibrium morphologies obtained for longer CNTs are in good agreement with the one proposed by several experimental studies hypothesizing a two level "multiscale" organization of CNTs assemblies. Electrical properties of the assembled structures have been calculated from CNTs configurations obtained from MD-SCF using a resistor network approach. The calculated conductivities behaviours for longer CNTs are in agreement with power laws obtained by numerous experiments.
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). Aggregation of flexible rod-like particles included in different matrices made of a bead spring chains, has been modeled on millisecond scale. The equilibrium morphologies obtained for longer CNTs are in good agreement with the one proposed by several experimental studies hypothesizing a two level "multiscale" organization of CNTs assemblies. Electrical properties of the assembled structures have been calculated from CNTs configurations obtained from MD-SCF using a resistor network approach. The calculated conductivities behaviours for longer CNTs are in agreement with power laws obtained by numerous experiments.
引文
[1]Zhao,Y.;De Nicola,A.;Kawakatsu,T.;Milano,G.J.Comput.Chem.2012,33,868.
[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.
[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.