I-Corps: Virtual Lab for Coatings Design and Development

I-Corps：涂料设计和开发虚拟实验室

• 批准号: 1952030
• 负责人: Mesfin Tsige
• 金额: $ 5万
• 依托单位: University of Akron
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2020
• 资助国家: 美国
• 起止时间: 2020-02-01 至 2022-07-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1952030&HistoricalAwards=false
• 关键词: Corps; Virtual; Lab; Coatings; Design

The broader impact/commercial potential of this I-Corps project is to provide a software products that can catalyze high throughput design in the chemicals, materials, and energy space. The initial focus is to drastically cut the time to market, and development costs of functional organic coatings, which are under both regulatory and consumer pressure to develop custom solutions without loss of performance. An adjacent market is composites development, heavily dependent on fillers for its needs for lightweight materials. The computer-aided engineering market will be approximately $13 billion by 2025, while the industrial coatings market by itself is currently worth $115 billion globally. The benefits of these high-throughput solutions for development of advanced polymeric materials include reduced toxins and energy consumption. This I-Corps project leverages the use of molecular markers to develop a novel engineering design software for functional coatings. Using machine learning to correlate molecular markers to percolation threshold, and thereby failure through barrier ingress, the software would provide a unique method to down-select formulations to the most promising subset. The “virtual lab” approach is akin to high-throughput drug discovery. Current methods in coatings development fail to provide a physico-chemical or molecular underpinning to field performance and eventual failure. The design of experiments for coating assessment and formulation development commonly utilizes statistical software. This separation from mechanistic understanding often results in trial and error approaches, based largely on chemical intuition; furthermore, this leads to multiple accelerated aging runs that add significant lead time for field deployment of a given formulation as sub-optimal solutions. Developed software would provide a significant leap in design that translates to tailored polymeric advanced materials beyond functional coatings.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.

该I-Corps项目的更广泛的影响/商业潜力是提供一种软件产品，该产品可以催化化学物质，材料和能量空间中的高吞吐量设计。最初的重点是要大幅度地削减上市时间，以及功能性有机涂料的开发成本，这些涂料既在监管和消费者的压力下，以开发自定义解决方案而不会失去绩效。相邻的市场是组成的开发，在很大程度上取决于其对轻质材料的需求。到2025年，计算机辅助工程市场将约为130亿美元，而工业涂料市场本身的价值为全球1,150亿美元。这些高通量解决方案在高级聚合物材料中开发的好处包括减少毒素和能耗。该I-Corps项目利用分子标记来开发用于功能涂料的新型工程设计软件。使用机器学习将分子标记物与渗透阈值相关联，从而通过屏障入口失败，该软件将提供一种独特的方法，使选择公式将公式降低到最有望的子集。 “虚拟实验室”方法类似于高通量药物发现。涂料开发的当前方法无法为现场性能和最终失败提供物理化学或分子的基础。用于涂料评估和公式开发的实验的设计通常利用统计软件。与机械理解的分离通常会导致基于化学直觉的试验和错误方法。此外，这会导致多个加速衰老运行，从而增加了给定公式作为亚最佳解决方案的现场部署的大量交付时间。开发的软件将在设计方面具有重大的飞跃，转化为量身定制的聚合物高级材料以外的功能涂料。该奖项反映了NSF的法定任务，并通过使用基金会的知识分子优点和更广泛的影响审查标准来评估诚实的支持。