DMREF: Collaborative Research: Simulation-Based Design of Functional Sub-nanometer Porous Membranes

含有高密度纳米管阵列的聚合物薄膜作为贯通通道是非常理想的环境友好和有效的选择性传输系统。然而，成功设计和合成的聚合物膜，可以在溶液中处理，并具有精确的亚纳米直径的孔，垂直通道对齐，和可调的孔内部化学类似于生物跨膜蛋白质仍然具有挑战性的生产。该项目采用了合作的理论/实验努力来建模，设计和合成功能化的环肽纳米管（CPNs），以了解其在溶液中的组装和与嵌段共聚物的共组装的机制。本研究项目的目标是产生机械坚固的自组装肽纳米管，其内部具有功能性，可用于选择性多孔膜。为了实现这一总体目标，我们将（一）制造和表征多孔环肽纳米管（CPNs）功能化的极性（胺）基团，（二）生产分层膜与控制的垂直分布的CP与极性和非极性基团使用可交联的嵌段共聚物矩阵，和（iii）调查的选择性机制与可调孔功能膜朝向新的运输能力。经过验证的大规模模拟工作将与实验相结合，以快速评估材料设计参数并预测材料性能，从而规避与纯组合方法相关的挑战。该研究项目旨在通过模拟绘制出有机纳米管的新生物质空间来开辟新天地。有关肽/聚合物混合纳米结构的基本物理学的新知识将是产生新的功能亚纳米多孔膜的基础，以研究生物学中观察到的关键传输现象的分子机制。西北大学和加州大学伯克利分校的K-12外展和本科生研究项目将分别利用这两个机构的夏季机会招募代表性不足的少数民族学生和女性进入研究团队。一个有机纳米管材料的图像库将被创建，并将作为一个开放访问的数据库，供公众宣传，并为其他研究人员确定我们的功能纳米结构和方法的更广泛的应用。将创建虚拟和实验室实验模块，以促进各级材料物理和化学的有效学习，并将有助于NanoHub和即将到来的网络基础设施。将通过与学术界、工业界和国家实验室的互动，为研究生和博士后研究员提供职业发展以及工作与生活平衡方面的指导和辅导。

1234305/1235439 PI: Keten/Xu Polymer thin films containing high-density arrays of nanotubes as through channels are very desirable as environmentally friendly and efficient selective transport systems. However, successful design and synthesis of polymer membranes that can be processed in solution and have precise subnanometer diameter pores, vertical channel alignment, and tunable pore interior chemistry similar to biological transmembrane proteins has remained challenging to produce. This project employs a collaborative theoretical / experimental effort to model, design and synthesize functionalized cyclic peptide nanotubes (CPNs) to understand mechanisms governing their assembly in solution and co-assembly with block copolymers. The objective of this research project is to generate mechanically robust self-assembling peptide nanotubes with functional interiors that could be used in selective porous membranes. To achieve this overarching objective, we will (i) fabricate and characterize porous cyclic peptide nanotubes (CPNs) functionalized with a polar (amine) group, (ii) produce layered membranes with control over the vertical distribution of CPs with polar and non-polar groups using crosslinkable block copolymer matrix, and (iii) investigate selectivity mechanisms in membranes with tunable pore functionalities toward novel transport capabilities. Validated large-scale simulation efforts will be integrated with experiments to rapidly evaluate material design parameters and predict material properties, circumventing challenges associated with purely combinatorial approaches. This research project aims to break new ground by mapping out the nascent material space of organic nanotubes through simulations. Fresh knowledge pertaining to the underlying physics of peptide/polymer hybrid nanostructures will be foundational for generating novel functional subnanoporous membranes toward new platforms to study molecular mechanisms underpinning key transport phenomena observed in biology. K-12 outreach and undergraduate research programs at Northwestern University and the University of California, Berkeley, respectively, will be leveraged to recruit underrepresented minority students and women into the research team through summer opportunities at both institutions. An image library for organic nanotube materials will be created and will serve as an open-access database for public outreach, and for other researchers to identify broader applications of our functional nanostructures and methods. Modules for virtual and laboratory experiments will be created to promote effective learning in materials physics and chemistry at all levels, and will be contributed to NanoHub and forthcoming cyber infrastructures. Guidance and mentorship on career development as well as work-life balance will be provided for graduate students and postdoctoral fellows through interactions with academia, industry and national labs.