Combinatorial Design and Structure-Property Relationships of Antifouling Materials

防污材料的组合设计及其结构性能关系

• 批准号: 1806138
• 负责人: Jie Zheng
• 金额: $ 34.09万
• 依托单位: University of Akron
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2018
• 资助国家: 美国
• 起止时间: 2018-06-15 至 2023-05-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1806138&HistoricalAwards=false
• 关键词: Combinatorial; Design; Structure; Property; Relationships

Biofouling is a long-standing problem in many scientific and technological applications, thus development and understanding of highly bioinert and biocompatible antifouling materials are crucial for many fundamental and practical applications. The current materials design strategy often encounters the difficulties of inconsistent datasets and heuristically cost- and time-extensive optimization procedures. This work aims to propose a potential transforming strategy, combining mathematical modeling, molecular simulations, and experiments, to setup a simple yet robust polymer and coating system to collect a reliable benchmarking dataset for better assessing the component-structure-property-performance relationship of antifouling polymer coatings, and then to use this reliable source to develop a computational predictive model for the structural-based design of next-generation antifouling materials. This proposed research will contribute new knowledge related to new antifouling design and manufacture, promoting both the progress of science and advancing national prosperity. Educational and outreach activities will focus on strategies to enhance recruitment and retention of all-level students particularly from underrepresented groups and to help them to learn interdisciplinary knowledge and skills from polymer physics/chemistry, lab-on-chip design, and ergonomic engineering, thus promoting the next-generation of STEM education.TECHNICAL SUMMARYThe main objective of this proposal is to develop a novel, cheminformatics-based strategy combining computational and experimental techniques to design new distinctive antifouling polymers by understanding and engineering the interfacial interactions between antifouling polymers and fouling species at different spatial and time scales. A synergistic large-data-driven computational approach will be developed to study interfacial interactions between proteins and polymer brushes at atomic level, and then to correlate interfacial interactions with their structure-property relationships and antifouling potentials. Then, a series of polymer brushes, as selected by computational design, with well-controlled surface properties, will be synthesized and tested for their combinatory effects of polymer chemistries and brush topological parameters on their antifouling performance. Finally, a QSAR model will be developed to better reconcile all quantitative computational and experimental data from the benchmarking dataset to describe a relationship among monomer structures, polymer architectures, structural-dependent physical/chemical/biological properties, and antifouling performance. The obtained antifouling materials can also serve as a basis for exploration of other bioactive properties for controlled nanoparticle synthesis, tissue engineering, and biocompatible surface modification. The design strategies will have potential to be applied to the development of other polymer materials, such as antibacterial materials, self-assembling materials, and hydrogel materials.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.

生物污损是许多科学和技术应用中的一个长期存在的问题，因此开发和理解高度生物惰性和生物相容性的生物可降解材料对于许多基础和实际应用至关重要。目前的材料设计策略经常遇到不一致的数据集和成本和时间广泛的优化过程的困难。这项工作的目的是提出一种潜在的转换策略，结合数学建模，分子模拟和实验，建立一个简单而强大的聚合物和涂层系统，以收集可靠的基准数据集，以更好地评估聚合物涂层的组分-结构-性能-性能关系，然后利用这一可靠的来源为下一代可再生材料的基于结构的设计开发一个计算预测模型。本研究将为新型陶瓷的设计和制造提供新的知识，促进科学的进步和国家的繁荣。教育和推广活动将侧重于加强招收和留住各级学生的战略，特别是来自代表性不足群体的学生，并帮助他们学习聚合物物理/化学、芯片实验室设计和人体工程学等跨学科知识和技能，从而促进下一代STEM教育。基于化学信息学的策略，结合计算和实验技术，通过理解和设计在不同空间和时间尺度上的聚合物和污垢物种之间的界面相互作用，来设计新的独特的聚合物。将开发一种协同的大数据驱动的计算方法来研究蛋白质和聚合物刷之间的界面相互作用，在原子水平上，然后将界面相互作用与它们的结构-性质关系和微扰势相关联。然后，一系列的聚合物刷，选择通过计算设计，具有良好的控制表面性能，将合成和测试其组合的聚合物化学和刷的拓扑参数对它们的性能的影响。最后，将开发QSAR模型，以更好地协调基准数据集的所有定量计算和实验数据，以描述单体结构、聚合物结构、结构依赖性物理/化学/生物学性质和聚合物性能之间的关系。所获得的生物相容性材料也可以作为探索其他生物活性特性的基础，用于控制纳米颗粒合成、组织工程和生物相容性表面改性。该设计策略将有潜力应用于其他聚合物材料的开发，如抗菌材料，自组装材料和水凝胶材料。该奖项反映了NSF的法定使命，并已被认为值得通过使用基金会的智力价值和更广泛的影响审查标准进行评估的支持。

项目成果

Machine Learning-Enabled Repurposing and Design of Antifouling Polymer Brushes

• DOI: 10.1016/j.cej.2021.129872
• 发表时间: 2021-04
• 期刊: Chemical Engineering Journal
• 影响因子: 15.1
• 作者: Yonglan Liu;Dong Zhang;Yijing Tang;Yanxian Zhang;Xiong Gong;Shaowen Xie;Jie Zheng

Fundamentals and applications of zwitterionic antifouling polymers

• DOI: 10.1088/1361-6463/ab2cbc
• 发表时间: 2019-07
• 期刊: Journal of Physics D: Applied Physics
• 作者: Yanxian Zhang;Yonglan Liu;Baiping Ren;Dong Zhang;Shaowen Xie;Yung Chang;Jintao Yang;Jiang Wu

Molecular simulations and understanding of antifouling zwitterionic polymer brushes

• DOI: 10.1039/d0tb00520g
• 发表时间: 2020-05-07
• 期刊: JOURNAL OF MATERIALS CHEMISTRY B
• 影响因子: 7
• 作者: Liu, Yonglan;Zhang, Dong;Zheng, Jie
• 通讯作者: Zheng, Jie

Dual‐Responsive Supramolecular Antimicrobial Coating Based on Host‐Guest Recognition

• DOI: 10.1002/admi.202201209
• 发表时间: 2022-08
• 期刊: Advanced Materials Interfaces
• 影响因子: 5.4
• 作者: Yiting Wang;Gangyang Wang;Yifeng Ni;Jiahui Zhou;Shuaibing Wang;Yucong Gu;D. Zhang;S. Zheng

Micro- and macroscopically structured zwitterionic polymers with ultralow fouling property

• DOI: 10.1016/j.jcis.2020.05.122
• 发表时间: 2020-10-15
• 期刊: JOURNAL OF COLLOID AND INTERFACE SCIENCE
• 影响因子: 9.9
• 作者: Zhang, Dong;Ren, Baiping;Zheng, Jie
• 通讯作者: Zheng, Jie