使用克雷默-格雷斯特模型的反向映射构建完全原子化的聚合物无形结构
Hiroya Nitta1, Taku Ozawa1, Kenji Yasuoka2
1JSOL Corporation, KUDAN-KAIKAN TERRACE 1-6-5, Kudanminami, Chiyoda-ku, Tokyo 102-0074, Japan.
The Journal of chemical physics
|November 20, 2023
概括
我们开发了一种新方法,从粗粒度 (CG) 模型中构建详细的全原子化 (FA) 形态聚合物结构. 这种高效的方案准确地复制了聚合物链结构,使得复杂的聚合物模型的生成成为可能.
科学领域:
- 聚合物科学 聚合物科学
- 计算化学计算化学
- 材料科学 材料科学 材料科学
背景情况:
- 无形聚合物结构的精确构造对于理解材料特性至关重要.
- 现有的生成全原子化 (FA) 聚合物模型的方法可能是计算密集和复杂的.
- 粗粒度 (CG) 模型提供了一种计算效率高的方法来探索大规模的聚合物行为.
研究的目的:
- 开发一种高效准确的方法来构建全原子化 (FA) 形态聚合物结构.
- 建立一个顺序的反向映射策略,从抽象粗粒度 (CG) 模型到详细的FA模型.
- 通过将生成的结构与传统的FA分子动力学 (MD) 模拟结果进行比较来验证拟议的方法.
主要方法:
- 使用了三级建模方法:CG1 (例如,克雷默-格雷斯特模型),CG2 (单质水平CG模型) 和FA模型.
- 使用的顺序反向映射程序:CG1 -> CG2 -> FA.
- 开发了一种特定的映射关系,以确保FA模型中精确的密度和链半径.
- 将该方案应用于聚乙烯 (PE),cis 1,4-聚乙烯 (PB) 和聚甲基酸 (PMMA).
主要成果:
- 开发的方案成功地构建了PE,PB和PMMA的FA无形聚合物结构.
- 对长期FA MD模拟的验证显示了PE和PB的短程和长程链结构的良好一致性.
- 该方法有效地生成了一个纠的PMMA结构,证明了它对复杂系统的适用性.
结论:
- 拟议的反向映射方法为构建全原子形态聚合物结构提供了一种高效且易于使用的方法.
- 这种技术弥合了计算效率高的CG模型和详细的FA表示之间的差距.
- 经过验证的方案有助于生成复杂的聚合物架构,用于进一步的模拟和分析.
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