使用局部顺序参数区分双块共聚物的微相分离结构
Fumiki Takano1,2, Masaki Hiratsuka1, Kazuaki Z Takahashi3
1Kogakuin University, 1-24-2 Nishi-Shinjuku, Tokyo, 163-8677, Japan.
Scientific reports
|October 13, 2024
概括
本研究引入了新的局部顺序参数 (LOP) 来分类块共聚合物结构. 这些参数使用MALIO包确定,在相位图中准确区分微相分离的形态.
科学领域:
- 聚合物科学 聚合物科学
- 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:
- 块共聚物表现出复杂的微相分离结构.
- 描述这些有序结构对于理解它们的特性至关重要.
- 现有的方法在区分相邻的形态学方面可能缺乏精度.
研究的目的:
- 开发和验证新的局部顺序参数 (LOPs),用于分类块共聚物微相分离结构.
- 使用计算工具系统地评估大量候选LOP.
- 在相位图中评估所选的LOP的稳定性和适用性.
主要方法:
- 使用分子组合结构学习包识别顺序参数 (MALIO) 用于LOP评估.
- 为各种微相分离结构生成了LOP值的数据集.
- 雇员监督机器学习来选择和完善最好的LOP.
- 评估了LOP分类的准确性,以对抗混合率和块分数的变化.
主要成果:
- 确定了一组有效的LOP,可以准确地区分相邻的微相分离结构.
- 证明了LOP绩效的最小局部区域与结构大小有关.
- 展示了在不同的共聚合物组合下选择的LOP的稳定性.
- 马利奥促进了快速和系统地选择最佳的LOP.
结论:
- 拟议的LOP提供了一个精确的方法来分类块共聚合物形态.
- 这些LOP适用于区块共聚合物相位图的广泛范围.
- MALIO 软件包为发现结构属性描述器提供了一个高效的平台.
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