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在平衡状态下和剪切状态下,两形纳米立方体的聚合

Takahiro Yokoyama¹, Yusei Kobayashi², Noriyoshi Arai¹

¹Department of Mechanical Engineering, Keio University, 223-8522 Yokohama, Japan. anikouba@ipfdd.de.

|August 14, 2023

概括

两性纳米立方体自组装成各种结构. 控制疏水面和剪切条件允许调整聚合物大小和形状,用于纳米技术中的应用.

科学领域:

软物质物理学软物质物理学
纳米粒子自组装自组装器
计算材料科学科学计算材料科学

背景情况:

两性纳米粒子提供可调节的特性,用于自组装.
具有形状异构的不一致的纳米粒子是复杂系统的有价值模型.
了解自组装动态对于设计功能性纳米材料至关重要.

研究的目的:

研究两性纳米立方体的自组装到有限的聚合物.
探索平衡和剪切诱导的聚合行为.
确定纳米粒子设计和条件如何影响聚合特征.

主要方法:

使用了分子动力学 (MD) 模拟.
使用的动力蒙特卡洛 (KMC) 计算.
系统地改变了纳米立方体的特性 (疏水面数/位置) 和悬浮条件 (剪切).

主要成果:

纳米立方体根据补丁配置自组装成各种结构 (杆,随机走路).
聚合物的稳定性随着结合能相对于热能而增加.
剪切加速聚合,但减少了最终的集群大小.
MD和KMC表现出良好的协议,三块补丁立方体的差异归因于有限尺寸效应.

结论:

纳米粒子设计 (疏水面密度) 和工艺参数 (剪切) 控制自组装结果.
速率内核分析揭示了集群生长和分裂的机制.
结果使得针对纳米粒子聚合物大小和形状进行有针对性的控制.

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