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使用替代模型的多组件体颗粒薄膜的干燥诱导组装的反向设计
Mayukh Kundu1, Michaela Bush1, Chris A Kieslich2
1Department of Chemical Engineering, Auburn University, Auburn, Alabama 36849, USA.
The Journal of chemical physics
|December 10, 2025
概括
这项研究引入了一个反向设计策略,使用代理建模来设计合膜. 该方法有效地确定所需薄膜结构的加工条件,帮助材料设计.
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
- 计算科学 计算科学
背景情况:
- 通过干燥组装的合膜由于对粒子特性和加工条件的敏感性而难以设计.
- 开发用于合体组件的预测模型对于材料设计至关重要.
研究的目的:
- 开发和测试一个反向设计策略,使用代理建模来设计合膜结构.
- 确定最佳的粒子和处理参数,以实现目标膜形态.
主要方法:
- 使用布朗动力学模拟干燥一个两组件硬球体悬浮液的模拟干燥.
- 采用了替代模型,包括高斯过程回归 (GPR) 和切比舍夫多项式插值,训练了来自模拟膜结构的损失函数.
- 利用训练有素的代孕模型进行近似和优化任务.
主要成果:
- 替代模型在近似膜结构和优化有限数据的设计参数方面被证明是有效的.
- 高斯过程回归模型通常比多项式插曲器提供更高的准确性.
- 多项式插入器提供了一个更高效的计算替代方案.
结论:
- 开发的反向设计策略是设计具有向结构的合材料的强大工具.
- 这种方法为设计不平衡组装流程提供了一个可通用的框架.
- 这些发现对从体悬浮液制造先进的功能材料具有广泛的意义.
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