Combinatorial Design and Structure-Property Relationships of Antifouling Materials

生物污染是许多科技应用中长期存在的问题，因此开发和了解高生物惰性和生物相容性的防污材料对于许多基础和实际应用至关重要。当前的材料设计策略经常遇到不一致的数据集和启发式成本和时间广泛的优化过程的困难。本工作旨在提出一种潜在的转化策略，将数学建模、分子模拟和实验相结合，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，以便更好地评估防污聚合物涂层的成分-结构-性能-性能关系，然后利用这一可靠来源开发基于结构的下一代防污材料设计的计算预测模型。本研究将为新型防污设计和制造提供新知识，促进科学进步，促进国家繁荣。教育和外展活动将侧重于加强招收和留住各级学生的策略，特别是来自代表性不足的群体的学生，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。本提案的主要目标是通过理解和设计在不同空间和时间尺度上防污聚合物与污垢之间的界面相互作用，开发一种基于化学信息学的新策略，结合计算和实验技术来设计新的独特的防污聚合物。将开发一种协同大数据驱动的计算方法，以在原子水平上研究蛋白质和聚合物刷之间的界面相互作用，然后将界面相互作用与它们的结构-性质关系和防污势联系起来。然后，通过计算设计选择一系列具有良好控制表面性能的聚合物刷，并测试聚合物化学和刷的拓扑参数对其防污性能的组合影响。最后，将开发一个QSAR模型，以更好地协调来自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、结构依赖的物理/化学/生物特性和防污性能之间的关系。所获得的防污材料也可以作为探索其他生物活性特性的基础，用于受控纳米颗粒合成、组织工程和生物相容性表面修饰。该设计策略将有潜力应用于其他高分子材料的开发，如抗菌材料、自组装材料和水凝胶材料。该奖项反映了美国国家科学基金会的法定使命，并通过使用基金会的知识价值和更广泛的影响审查标准进行评估，被认为值得支持。

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.