圆锥状纳米颗粒自组装的计算机模拟
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- 英文论文题名：Computer Simulation of Self-assembly of Cone-shaped Nanoparticles
- 论文作者：王亚丽 ; 何学浩
- 英文论文作者：Yali Wang ; Xuehao He ; Department of Chemistry ; University of Tianjin
- 年：2016
- 作者机构：天津大学理学院化学系;
- 论文关键词：布朗动力学 ; 圆锥状颗粒 ; 聚集体尺寸 ; 囊泡结构
- 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-第二十四分会：超分子组装与软物质材料
- 语种：中文
- 分类号：TB383.1
- 学会代码：ZGHY
- 会议名称：中国化学会第30届学术年会-第二十四分会 ; 超分子组装与软物质材料
- 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：203k
- 原文格式：D
- 会议级别：全国
摘要
圆锥状颗粒自组装形成囊泡状结构是一个很有意义但是研究较少的课题~([1][2])。本文中研究了两种圆锥状颗粒:一种是"Janus"结构的AB型,另一种是"sandwich"结构的BAB型。通过布朗动力学模拟详细研究了颗粒组装的动力学机理以及组装结构。颗粒组装遵循成核生长机制,在生长过程中颗粒聚集到生长的"种子"上。与AB型颗粒而言相比,BAB型颗粒更复杂的相互作用降低了其生长速率。聚集体尺寸更多取决于圆锥角,而和颗粒结构的依赖性较弱;而且,模拟得到的聚集体尺寸和理论分析结果基本一致。此外,组装结构由圆锥角、圆锥形貌和颗粒结构共同决定,包括部分弯曲结构、错组装囊泡、完美囊泡和闭合大聚集体。我们的模拟结果可以为非球形纳米颗粒的设计提供指导,而这些纳米颗粒可以组装形成新的纳米材料结构。
Self-assembly of cone-shaped particles into vesicle-like structures is an interesting yet poor understood topic. In this work, two kinds of cone-like particles are modelled: AB type with "Janus" structure and BAB type with "sandwich" structure. Details of assembled structures and kinetic mechanism of particle assembly are provided using Brownian Dynamics simulations. Cluster growth follows the nucleation and growth mechanism in which free particles add to the growing "seeds". Compared to AB type, more specific interactions of BAB type particle reduce its growth rate. Cluster size is in well agreement with theoretical results, more dependent on cone angle and less dependent on particle structure, and the cluster geometries are codetermined by cone angle, cone shape and particle structure, containing partial curved structures, malformed vesicles, perfect vesicles and closed large aggregates. Simulation results are anticipated to provide guidance in designing of nonspherical particles suitable for assembly of nanostructures in materials science.
Self-assembly of cone-shaped particles into vesicle-like structures is an interesting yet poor understood topic. In this work, two kinds of cone-like particles are modelled: AB type with "Janus" structure and BAB type with "sandwich" structure. Details of assembled structures and kinetic mechanism of particle assembly are provided using Brownian Dynamics simulations. Cluster growth follows the nucleation and growth mechanism in which free particles add to the growing "seeds". Compared to AB type, more specific interactions of BAB type particle reduce its growth rate. Cluster size is in well agreement with theoretical results, more dependent on cone angle and less dependent on particle structure, and the cluster geometries are codetermined by cone angle, cone shape and particle structure, containing partial curved structures, malformed vesicles, perfect vesicles and closed large aggregates. Simulation results are anticipated to provide guidance in designing of nonspherical particles suitable for assembly of nanostructures in materials science.
引文
[1]T.Chen;Z.Zhang;S.C.Glotzer.Proc.Natl.Acad.Sci.U.S.A.2007,104:717.
[2]T.Chen;Z.Zhang;S.C.Glotzer.Langmuir.2007,23:6598.
[2]T.Chen;Z.Zhang;S.C.Glotzer.Langmuir.2007,23:6598.