Janus非球形胶体粒子自组装计算机模拟
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- 英文论文题名：Computer Simulation of Self-assembly of Janus Nonspherical Particles
- 论文作者：何学浩
- 英文论文作者：Xuehao He ; Department of Chemistry ; School of Science ; University of Tianjin
- 年：2016
- 作者机构：天津大学理学院化学系;
- 论文关键词：Janus ; 椭球形 ; 圆锥形 ; 自组装 ; 布朗动力学模拟
- 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-第三十一分会：胶体与界面化学
- 语种：中文
- 分类号：O648.1
- 学会代码：ZGHY
- 会议名称：中国化学会第30届学术年会-第三十一分会 ; 胶体与界面化学
- 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：164k
- 原文格式：D
- 会议级别：全国
摘要
Janus非球形胶体粒子作为一种介观组装基元能够在溶液中聚集成丰富的胶束结构,在很多领域有重要的应用价值,如新型表面活性剂,光子晶体,药物运输及生化传感器等。为了系统研究粒子形貌和组分对胶体粒子自组装过程的影响,我们发展了一种能够描述任意形貌的非球形粒子布朗动力学模拟方法,系统研究了Janus椭球形和圆锥形胶体粒子的自组装行为。阐明了长径比与组分比对Janus椭球粒子组装的影响,研究了不同锥角形粒子形成的自组装结构,分析了组装过程的热容曲线,以及粒子间相互作用势能面及势能面上鞍点之间构象转变的能量最小路径。该研究工作为Janus非球形粒子自组装的深度理解及新的介观组装结构的设计提供指导。
Janus nonspherical particles as mesoscale building blocks can aggregate into various micelle-like structures in solution that have potential applications in many fields such as novel surfactants,photonic crystals,drug delivery and biochemical sensors.We developed a novel BD simulation of nonspherical particles to investigate the self-assembly of Janus ellipsoids and cone-shaped particles.The self-assemblies of Janus ellipsoids or cone-shaped particles depending on the aspect ratio,the component ratio and the cone angle are shown.The specific heat capacity curves in self-assembly and the potential energy surfaces(PESs) of interaction between two Janus particles and the minimum energy paths(MEPs) are analyzed.Our simulation provides guidance for a deep understanding of the self-assembly mechanism of Janus nonspherical particles and design of new mesoscale building blocks.
Janus nonspherical particles as mesoscale building blocks can aggregate into various micelle-like structures in solution that have potential applications in many fields such as novel surfactants,photonic crystals,drug delivery and biochemical sensors.We developed a novel BD simulation of nonspherical particles to investigate the self-assembly of Janus ellipsoids and cone-shaped particles.The self-assemblies of Janus ellipsoids or cone-shaped particles depending on the aspect ratio,the component ratio and the cone angle are shown.The specific heat capacity curves in self-assembly and the potential energy surfaces(PESs) of interaction between two Janus particles and the minimum energy paths(MEPs) are analyzed.Our simulation provides guidance for a deep understanding of the self-assembly mechanism of Janus nonspherical particles and design of new mesoscale building blocks.
引文
[1]Xu,J.;Wang,Y.;He,X.Soft Matter 2015,11,7433.