EAGER: Simulation-Aided Design and Synthesis of Bio-inspired Membranes for Water Desalination and Purification

膜非常适合于淡化或净化水，同时使用很少的电力。然而，由于纯净的淡水日益稀缺，创新是必要的。为了指导新膜的设计，我们建议从细胞壁中的蛋白质通道中学习，其中一些对于分离（如海水淡化）非常有效。EAGER计划主要关注高风险、高回报的工作，包括合成纳米多孔二氧化硅膜，该膜具有可调、可控制的孔径和所需化学和电荷的官能团，并粘附在表面。这些将构成实现生物启发膜概念验证的基础。我们将扩展我们对生物纳米孔的初步分子模拟，以获得对其卓越性能的物理化学原理的基本理解。这些原理将指导人工膜的设计。将对该概念验证的渗透率和选择性进行测试，以验证该方法，并作为进一步性能和优化研究的基础。尽管有大量关于膜分离的文献，但创新的化学合成和基于分子模拟的设计很少结合在一起。到目前为止，还没有经过验证的、模拟辅助的方法来设计基于生物膜性能的关键机制的人工膜。在细胞膜中，每个纳米尺度的水通道蛋白通道每秒允许30亿个水分子通过，同时阻止质子进入细胞。发现导致这些孔的高渗透性和选择性的主要分子和合作相互作用与生物学有关，但我们的主要目标是利用这些系统提供的见解来实现人工膜设计，以达到反映生物孔的目的。合成这样的设计是一项不平凡的，高风险的工作，然而巨大的进步和我们自己在纳米级精确材料合成方面的经验应该允许我们实现结构化设计，包括功能化纳米孔的有序阵列，正如计算所指导的那样。该项目将材料科学的创新与最先进的计算方法和生物学的指导结合起来，合理地设计膜，以满足紧迫的水需求，使用的方法可以扩展到许多其他分离问题。超过10亿人无法获得安全的饮用水，这使得更有效的海水淡化和净化成为美国国家工程院的重大挑战之一。这项研究是向高性能膜迈出的一步，旨在以一种变革的方式解决这些需求。基于仿真的设计方法适用于其他分离过程的膜，在制药，生化处理或能源领域。此外，该项目为本科生提供了多学科的教育体验。新视野数学、工程、技术和科学（METS）项目将继续用于吸引高中生，并吸引他们学习科学和工程。国际交流将得到加强，包括与德国同事和日本国家材料科学研究所的合作。

Membranes are well suited to desalinate or purify water, while using little power. Innovation is required, however, as scarcity of pure, fresh water is a growing concern. To guide the design of new membranes, we propose to learn from protein channels in cell walls, some of which are remarkably efficient for separations such as water desalination. This EAGER proposal focuses primarily on the high-risk, high-reward endeavor that consists of the synthesis of nanoporous silica membranes with tunable, controlled pore sizes and functional groups of the desired chemistry and charge, tethered to the surface. These will form the basis for realizing a proof-of concept bio-inspired membrane. We will extend our preliminary molecular simulations of biological nanopores to obtain fundamental understanding in the physico-chemical principles that are responsible for their superior performance. These principles will then guide the design of the artificial membranes. Permeance and selectivity of this proof-of-concept will be tested to validate the methodology, and as a basis for further performance and optimization studies. Despite a vast literature on membrane separations, innovative chemical synthesis and molecular simulation-based design are rarely integrated. To date there is no validated, simulation-aided methodology to design artificial membranes based on the critical mechanisms underlying the performance of biological membranes. In a cell membrane, each aquaporin protein channel of nanoscale dimensions allows for the passage of three billion water molecules per second, while blocking protons from entering the cell. Discovering the principal molecular and cooperative interactions leading to the high permeation and selectivity of such pores is relevant to biology, but our main aim is to use the insights offered by these systems to implement an artificial membrane design for a purpose that mirrors that of the biological pores. To synthesize such a design is a non-trivial, high-risk effort, yet tremendous progress and our own experience in nanoscopically precise materials synthesis should allow us to implement structured designs, including ordered arrays of functionalized nanopores, as guided by the computations. This project merges innovation in materials science with state-of-the-art computational methods and guidance from biology to rationally design membranes for pressing water needs, using an approach that could extend to many other separation problems. More than a billion people live without access to safe drinking water, making more effective water desalination and purification one of the National Academy of Engineering Grand Challenges. This research is a step toward high-performance membranes that seek to address those needs in a transformative way. The simulation-based design methodology is applicable to membranes for other separation processes, in pharmaceutics, biochemical processing or the energy field. In addition, this project offers a multidisciplinary educational experience for undergraduates. The New Visions Math, Engineering, Technology and Science (METS) program will continue to be used to involve high school students and attract them to studies in science and engineering. International exchanges will be strengthened, including collaboration with colleagues in Germany and at the National Institute of Materials Science in Japan.