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迪布洛克共聚物化的弗兰克-卡斯珀相:两种常用的模型的自相一致的现场结果

Juntong He¹, Qiang Wang¹

¹Department of Chemical and Biological Engineering, Colorado State University, 1370 Campus Delivery, Fort Collins, CO 80523, USA.

|February 10, 2024

概括

聚合物自相一致的场计算显示,sigma和A15是不对称双块共聚合物中唯一稳定的弗兰克-卡斯珀相. 模型之间的差异源于它们对聚合物链和相互作用的独特表示.

科学领域:

聚合物物理聚合物物理
材料科学材料科学材料科学
计算化学计算化学

背景情况:

了解块共聚合物的相位行为对于设计先进材料至关重要.
弗兰克-卡斯珀 (FK) 阶段代表软物质系统中的复杂有序结构.
之前的研究已经利用各种理论模型探索了这些阶段.

研究的目的:

构建和比较形状不对称的双块共聚合物化的相位图.
使用两个不同的聚合物自相一致场 (SCF) 模型,研究弗兰克-卡斯珀相的稳定性.
分析模型差异对预测阶段行为的影响.

主要方法:

使用了聚合物自我一致场 (SCF) 的计算.
使用了两个模型:散射粒子动力学链 (DPDC) 模型和标准模型.
在 $\chi N$-$\epsilon$ 平面上构建特定体积分数 (f=0.2,0.3) 的相位图.

主要成果:

与标准模型相一致,西格玛和A15被确定为唯一稳定的FK相.
西格玛和A15阶段的稳定性归因于能量和贡献的平衡.
在特定条件下,DPDC模型发现A15阶段不稳定 (N=10,f=0.3).

结论:

这项研究强调了模型选择在预测块共聚合物相位行为的重要性.
SCF计算为复杂有序相的形成和稳定提供了宝贵的见解.
虽然DPDC和标准模型在质上一致,但由于它们的基本假设存在定量差异.

关键词:

弗兰克·卡斯珀的阶段.形状不对称的形状不对称.双块共聚合物是双块共聚合物的.自相一致的领域理论.

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