Efficient simulation of processing pathways for functional polymeric materials

功能高分子材料加工路径的高效模拟

• 批准号: 571320-2021
• 负责人: Rottler, Joerg
• 金额: $ 1.82万
• 依托单位: University of British Columbia
• 依托单位国家: 加拿大
• 项目类别: Alliance Grants
• 财政年份: 2021
• 资助国家: 加拿大
• 起止时间: 2021-01-01 至 2022-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=729143
• 关键词: Efficient; simulation; processing; pathways; functional

Polymers are macromolecules that have the ability to self-assemble into specific patterns on the nanoscale. Blends of polymers or copolymers linking several different types of polymers together are used to create charge separating membranes in solar cells, provide pathways for ion transport in batteries, or create lithographical templates for the semiconductor industry. Being able to control the formation of these patterns is crucial for optimizing the performance of these devices. Here we propose to develop new computational tools to simulate the kinetic pathways undertaken by the polymer systems during materials processing. A key component will be a systematic linking between models at different levels of detail, thus arriving at computationally efficient treatments that are still rigorously connected to fundamental physics and chemistry. With such models at hand, processing control parameters can be systematically optimized.

聚合物是能够在纳米尺度上自组装成特定图案的大分子。将几种不同类型的聚合物连接在一起的聚合物或共聚物的混合物用于在太阳能电池中创建电荷分离膜，为电池中的离子传输提供路径，或为半导体行业创建光刻模板。能够控制这些模式的形成对于优化这些设备的性能至关重要。在这里，我们建议开发新的计算工具来模拟聚合物系统在材料加工过程中所采取的动力学路径。一个关键组成部分将是不同细节级别的模型之间的系统链接，从而实现与基础物理和化学严格相关的计算有效的处理方法。有了这样的模型，就可以系统地优化加工控制参数。