将Triblock Janus粒子的自组合路径转化为3D开放格子
Hossein Eslami1,2, Florian Müller-Plathe2
1Department of Chemistry, College of Sciences, Persian Gulf University, Boushehr, 75168, Iran.
Small (Weinheim an der Bergstrasse, Germany)
|November 22, 2023
概括
特里布洛克詹纳斯粒子的自我组装形成3D格子,如火,矿和钻石. 晶体稳定性和核形成取决于粒子补丁宽度和涉及集群形成和粒子重定向的两步机制.
科学领域:
- 材料科学 材料科学 材料科学
- 软物质物理学 软物质物理学
- 计算化学的计算化学
背景情况:
- 特里布洛克贾努斯粒子表现出复杂的自我组装行为.
- 了解3D晶体结构从异性质粒子形成的过程,对于设计新材料至关重要.
研究的目的:
- 模拟和分析triblock Janus粒子自组装成3D开放格子的过程.
- 为了研究粒子补丁宽度对晶体稳定性和核化途径的影响.
主要方法:
- 粗粒度分子动力学模拟. 粗粒度分子动力学模拟.
- 分散粒子动力学 (DPD) 包含水力动力学相互作用.
- 对核化自由能量障碍的分析.
主要成果:
- 自组装产生的火,矿和钻石格子,稳定性取决于补丁宽度 (分别是狭窄,中等,宽).
- 核形成是一个两步的过程:液体集群形成和随后的粒子重定向.
- 烧和矿核化障碍约为10kBT,而由于粒子对称性不匹配,钻石核化障碍明显更高 (>20kBT).
结论:
- 补丁宽度是一个关键参数,控制了triblock Janus粒子的自我组装到特定的3D网格.
- 两个阶段的核化机制,特别是粒子重定向,显著影响了晶体形成的能量障碍.
- 这些发现为设计和控制来自异型构建块的自组装结构提供了洞察力.
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