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通过分子模拟微调合体聚合物晶体的微调

Miguel Herranz¹, Clara Pedrosa¹, Daniel Martínez-Fernández¹

¹Institute for Optoelectronic Systems and Microtechnology (ISOM) and Escuela Técnica Superior de Ingenieros Industriales (ETSII), Universidad Politécnica de Madrid (UPM) C. José Gutiérrez Abascal 2, 28006 Madrid, Spain.

Physical review. E

|July 19, 2023

概括

分子模拟揭示了多样化的二维和三维聚合物晶体结构,可根据吸引范围调节. 一个几何模型预测了这些形态,有助于设计体聚合物晶体.

科学领域:

软物质物理学软物质物理学
材料科学材料科学材料科学
计算化学的计算化学

背景情况:

了解聚合物的自我组装对于设计先进材料至关重要.
聚合物链相互作用,特别是吸引力,决定了新出现的结构.

研究的目的:

在2D和3D中确定有吸引力的,灵活的聚合物链的相位图.
为了识别和描述由此产生的晶体形态.
开发聚合物晶体形成的预测模型.

主要方法:

广泛的分子模拟被用来探索相位空间.
对模拟数据的分析确定了各种晶体结构.
一个基于累积邻居的几何模型被开发和验证.

主要成果:

观察到各种各样的晶体形态,包括3D中的FCC,HCP和Frank-Kasper相,以及2D中的三角形和正方形格子.
观察到的结构对链际吸引力范围高度敏感.
拟议的几何模型准确地预测了大多数观察到的结构和过渡.

结论:

吸引范围是控制聚合物晶体形态的一个关键参数.
几何模型为理解和设计体聚合物晶体提供了一个强大的工具.
这项工作为通过受控自组装提供了具有定制性质的工程材料的途径.

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