CAS: Degradable Polyacrylates From Natural and Scalable Building Blocks

非技术摘要：从纸尿裤到胶水和化妆品，各种各样的日常产品都依赖于一种被称为丙烯酸类的聚合物材料来创造感兴趣的特性。然而，像许多塑料一样，目前的丙烯酸酯很难重复使用、回收或降解，导致这些重要材料的长期可持续性面临环境和社会问题。该项目致力于开发廉价的商用添加剂，这些添加剂可以少量加入到丙烯酸产品中，在不影响其性能的情况下显著提高其可回收性和降解性，同时提供更广泛的基础科学理解。重点放在实验和计算机模拟的结合上，以提供对这些特殊添加剂的最有效设计的基本见解。此外，还计划开展一系列更广泛的影响活动，通过为K-12学生开展数字推广活动和一系列互动讲座来培养下一代科学家和工程师，以提高所有年龄段的学生的科学交流技能。总而言之，通过促进经济发展和国家繁荣的科学进步，改善丙烯酸酯的可持续性和未来社会领导人的培养将符合国家利益。技术摘要：该项目的智力价值寻求通过使用商业上可获得的、可伸缩的天然建筑材料来最大化聚丙烯酸酯的降解性。具体地说，两次推进将优化1，2-二硫杂环戊烷(如α-硫辛酸和硫辛酸乙酯)与丙烯酸酯共聚单体的共聚，方法是开发半间歇聚合技术，抵消组成漂移，这是这些自由基共聚合的特征。将开发利用快速矩方法框架的混合模拟策略，以实现作为反应条件函数的聚合物序列和相关降解性的逆设计的计算机内机器学习例程。平均分子序列、可降解性和材料性能之间的联系将在粘合剂性能的背景下使用一套表征技术来研究，以在模拟和实验之间建立反馈回路。此外，还计划开展更广泛的影响活动，以加强下一代科学家和工程师的渠道。对于K-12年级的学生来说，手机应用程序的创建将有助于补充面对面或完全远程的外联活动，并让他们对聚合物世界感到兴奋。对于所有年龄段的学生，但特别强调本科生和研究生，一系列互动讲座将传达经过验证的加强科学交流技能的策略，包括书面和口头。该奖项反映了NSF的法定使命，并通过使用基金会的智力优势和更广泛的影响审查标准进行评估，被认为值得支持。

NON-TECHNICAL SUMMARY:A wide variety of everyday products, ranging from diapers to glues and cosmetics, rely on a class of polymeric materials known as ‘acrylics’ to create the properties of interest. However, like many plastics, current acrylics are difficult to reuse, recycle, or degrade, causing environmental and societal problems in the long-term sustainability of these important materials. This project seeks to develop cheap and commercially available additives that can be incorporated into acrylic products in small amounts to dramatically improve their recyclability and degradability without impacting their properties, while at the same time providing broader fundamental scientific understanding. Emphasis is placed on a combination of experiments and computer simulations to provide fundamental insights into the most efficient design of these special additives. In addition, a collection of broader impact activities is planned to cultivate the next generation of scientists and engineers through the development of digital outreach activities for K-12 students and a series of interactive lectures to improve the scientific communication skills for students of all ages. In summary, improving the sustainability of acrylics and the pipeline of future leaders in society will serve the national interest by promoting progress in science with implications in economic development and national prosperity.TECHNICAL SUMMARY:The intellectual merit of this project seeks to maximize the degradability of polyacrylates through the use of natural and scalable building blocks that are commercially available and inexpensive. Specifically, two thrusts will optimize the copolymerization of 1,2-dithiolanes such as alpha-lipoic acid and ethyl lipoate with acrylate comonomers through the development of semi-batch polymerization techniques that counteract composition drift, which is characteristic of these free-radical copolymerizations. Hybrid simulation strategies that leverage the fast method-of-moments framework will be developed to enable in-silico machine learning routines for the inverse design of polymer sequence and related degradability as a function of reaction conditions. The connection between average molecular sequence, degradability, and material properties will be studied in the context of adhesive performance using a suite of characterization techniques to create a feedback loop between simulations and experiments. In addition, broader impacts activities are planned that will strengthen the pipeline of next-generation scientists and engineers. For K-12 students, the creation of a phone app will serve to complement outreach activities either in-person or fully remote and excite them about the world of polymers. For students of all ages, but with a particular emphasis on undergraduate and graduate, a series of interactive lectures will convey tried-and-true strategies for strengthening scientific communication skills, both written and oral..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.