Solution and Interfacial Properties of Catenated Polymers

链状聚合物的溶液和界面性质

• 批准号: 2114640
• 负责人: Mesfin Tsige
• 金额: $ 32.1万
• 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: 2022
• 资助国家: 美国
• 起止时间: 2022-07-01 至 2025-06-30
• 项目状态: 未结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=2114640&HistoricalAwards=false
• 关键词: Solution; Interfacial; Properties; Catenated; Polymers

NONTECHNICAL SUMMARYDoor chains, snow chains, anchor cables, jewelry necklaces, and chain mail all consist of interconnected metal rings. Because of their interlocked structure, these materials combine flexibility with mechanical strength. Similarly interlocked structures, consisting of two or more intertwined rings, can also be produced on a molecular level by chemical synthesis, where each ring consists of only one single molecule, known as polymer or macrocycle. In the past, the synthesis of these so-called catenanes and polycatenanes has been limited to short chains and low yields. Recent advances in synthesis, however, are pushing the limits of polycatenane synthesis to new levels of complexity and reproducibility, opening a door toward using polycatenanes in nano-scale applications such as molecular motors, programmable electronic switches, and actuators. Because polycatenanes represent a new type of polymer-based architecture, basic understanding of their material properties remains limited.This award supports theoretical and computational research and education aimed at advancing the fundamental understanding of how catenanes and polycatenanes behave in solution and at interfaces. The principal investigator is using state-of-the-art computer simulation methods and machine learning techniques to design and optimize models for interlocked polymeric architectures and use them to elucidate the material properties of polycatenanes in specific applications. This research extends the current frontier of mesoscale and multiscale modeling as a method of informing the design of nanoscale molecular assemblies. The project engages graduate students, undergraduate students through the NSF-REU center at the School of Polymer Science and Polymer Engineering, and high school students from the Akron, Ohio area. The principal investigator and the graduate students supported by this grant will visit local schools that are serving large numbers of minorities and will encourage this group of students to take science courses and pursue careers in STEM.TECHNICAL SUMMARYThis NSF award supports theoretical and computational research and education aimed at advancing the fundamental understanding of polymer architectures known as catenanes and polycatenanes. Catenanes, together with the more complex polycatenanes, represent mechanically interlocked polymeric structures that are held together by mechanical bonds, not by covalent bonds that usually determine the properties of polymers. The PI will employ molecular simulation techniques based on a bead-spring coarse-grained model to investigate and rationalize the material properties of catenanes in solution and at interfaces. Specific projects target the translocation of catenated polymers through narrow pores, the tension distribution in catenated polymer brushes, and the development of machine learning-guided mesoscale models for catenanes. This research provides groundwork for including catenanes into the mesoscale and multiscale modeling of polymeric architectures and thus extends the current frontier of simulating complex supramolecular assemblies. The project involves graduate students as well as undergraduate students through the NSF-REU center at the School of Polymer Science and Polymer Engineering, and high school students from the Akron, Ohio area.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.

非技术摘要连锁店，雪带，锚点，珠宝项链和链条邮件都由互连的金属环组成。由于它们的互锁结构，这些材料将灵活性与机械强度相结合。类似地，互锁的结构，由两个或多个相互缠绕的环组成，也可以通过化学合成在分子水平上产生，其中每个环仅由一个单个分子组成，称为聚合物或大环。过去，这些所谓的catenanes和聚会烯烯的合成仅限于短链和低产量。然而，合成的最新进展是将多产素合成的限制推向了新的复杂性和可重复性的水平，为在纳米级应用中使用聚会烯烷打开了一扇门，例如分子电机，可编程电子开关和执行器。由于聚会烯烷代表了一种新型的基于聚合物的建筑，因此对其物质特性的基本理解仍然有限。该奖项支持理论和计算研究和教育，旨在促进对Catenanes和Polycatenanes在解决方案和接口方面的基本了解。首席研究者正在使用最先进的计算机仿真方法和机器学习技术来设计和优化互锁聚合物体系结构的模型，并使用它们来阐明在特定应用中PolyCatenanes的材料属性。这项研究扩展了当前的中尺度和多尺度建模的前沿，作为告知纳米级分子组件设计的一种方法。该项目通过聚合物科学与聚合物工程学院的NSF-REU中心以及来自俄亥俄州阿克伦地区的高中生与研究生，本科生。该赠款支持的首席研究员和研究生将访问当地学校，这些学校正在为大量少数群体服务，并鼓励这群学生参加科学课程并从事STEM的职业。技术简介NSF奖励旨在支持理论和计算研究和教育，旨在促进对已知的ASCATENANES和POLYCATENANENS和POLYCANENES的基本了解。 Catenanes与更复杂的聚会烯烷一起代表了机械互锁的聚合物结构，这些结构是由机械键组合在一起的，而不是通过共价键，而共价键通常决定聚合物的性质。 PI将采用基于珠子的粗粒模型采用分子模拟技术来研究和合理化溶液和界面中catenanes的材料特性。特定的项目针对聚合物的易位，通过狭窄的毛孔，吻合聚合物刷中的张力分布以及用于Catenanes的机器学习引导的中尺度模型的开发。这项研究为将Catenanes纳入中尺度和聚合物结构的多尺度建模提供了基础，因此扩展了模拟复杂超分子组件的当前前沿。该项目涉及通过聚合物科学与聚合物工程学院的NSF-REU中心以及来自俄亥俄州阿克伦市阿克伦地区的高中生的研究生以及本科生。该奖项反映了NSF的法定任务，并被认为是通过该基金会的知识分子功能和广泛影响来评估CRITERIA CRITERIA的评估，以评估值得进行。