ERI: Evaluating Single-Walled Zeolitic Nanotubes for Separation Applications: Adsorption and Transport via Molecular Simulations

化学分离是关键的工业过程，用于从气流中去除二氧化碳和净化饮用水等应用。许多当前的分离方法需要大量的能量，并且仍然受到效率和产率问题的困扰。由称为沸石的晶体材料组成的膜已经成功地克服了这些限制中的一些。沸石具有规则的纳米级孔，充当分子过滤器。化学合成技术确定了精确的孔径，可以根据特定的分子分离需求进行调整。虽然沸石通常采用膜的形式，但它们最近以纳米管的形式产生，产生具有由包含较小孔的壁包围的中心通道的结构。该研究项目将使用分子模拟技术在一系列不同的化学环境中模拟这种新型沸石纳米管结构，评估其增强沸石分离技术的潜力。模拟结果将产生基础知识，以了解这些多尺度结构的能力，并使分离技术的设计，利用其独特的几何形状。研究成果将纳入代顿大学举办的本科热力学课程和高中生夏令营。该项目的教育活动还将在下一代化学工程师中宣传统计数据分析的重要性。本研究的主要目的是通过分子模拟来全面表征新合成的沸石纳米管（ZNTs）的吸附和传输行为。沸石是分离气体混合物、各种有机溶液和用作脱盐膜的有前途的吸附材料。研究任务旨在评估ZNT复制平面沸石行为的能力，以及它们在更高维度结构（如ZNT阵列）中的表现以及作为聚合物膜添加剂的表现。预期ZNT的多尺度特征允许压力驱动的流动，而过滤通过沸石壁径向发生。该项目的结果将为使用这些分层结构材料的潜在变革性分离技术的设计提供信息。首席研究员积极参与经营高中水平的工程夏令营主办的代顿大学。该项目的结果和计算方法将纳入夏令营课程，以培养对分离科学的兴趣，并促进统计数据分析在工程中的重要性。类似的教学材料也将被用于开发一个新的本科生/研究生课程，设计有效的实验，使用统计技术，从而为学生接近现实世界的工程问题做好准备。这个奖项反映了NSF的法定使命，并已被认为是值得通过评估使用基金会的智力价值和更广泛的影响审查标准的支持。

Chemical separations are critical industrial processes used in applications such as removing carbon dioxide from gas streams and purifying drinking water. Many current separation approaches require massive amounts of energy and still suffer from efficiency and yield issues. Membranes consisting of a crystalline material called zeolites have successfully overcome some of these limitations. Zeolites have regular, nanoscale pores that act as molecular filters. The chemical synthesis technique determines the exact pore size, which can be tuned to specific molecular separation needs. While zeolites typically take the form of membranes, they have recently been created in a nanotube form, yielding a structure with a central channel enclosed by walls containing smaller pores. This research project will use molecular simulation techniques to model this novel zeolite nanotube structure in a range of different chemical environments, assessing its potential to enhance zeolite-based separation technologies. The simulation results will produce foundational knowledge to understand the capabilities of these multiscale structures and to enable the design of separation techniques that exploit their unique geometry. Research results will be incorporated into undergraduate thermodynamics courses and high school-student summer camps hosted at the University of Dayton. The project’s educational activities will also promote the importance of statistical data analysis among the next generation of chemical engineers. The primary objective of this research project is to comprehensively characterize the adsorption and transport behavior of the newly synthesized zeolite nanotubes (ZNTs) via molecular simulation. Zeolites are promising adsorbent materials for separating gaseous mixtures, various organic solutions, and use as desalination membranes. The research tasks are designed to evaluate the ability of ZNTs to replicate planar zeolite behaviors and how they perform in higher dimensional structures such as ZNT arrays and as additives to polymeric membranes. The ZNTs’ multiscale features are expected to allow for pressure-driven flow, while filtration occurs radially through the zeolitic walls. The project’s results will inform the design of potentially transformative separation technologies using these hierarchically-structured materials. The principal investigator is heavily involved in operating high school-level engineering summer camps hosted at the University of Dayton. This project’s results and computational methods will be incorporated into the summer camp curriculum to build interest in separation sciences and promote the importance of statistical data analysis in engineering. Similar instruction materials will also be used to develop a new undergraduate/graduate course on designing effective experiments using statistical techniques, thus, preparing students to approach real-world engineering problems.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.