DMREF: Combinatorial Methods to Enable Rapid Prototyping of Pervaporation Membranes for Bio-Alcohol Recovery

这个设计材料革命和工程我们的未来（DMREF）赠款提供资金的组合实验，分子模拟和理论建模的协同计划，旨在使渗透蒸发膜材料的设计进步。 渗透蒸发是一种用于分离液体混合物的能量友好的方法，其通过优先将液体组分中的一种穿过选择性膜输送到另一侧的气相中而起作用。 通过研究水-醇分离作为模型应用，将获得关于膜材料中结构-功能关系的分子见解。 这项工作将集中在交联聚丙烯酸酯共聚物膜，提供了一个高度的可调性，在化学组成相比，传统的有机硅基膜。 高通量的实验筛选方法，包括基于基质的样品制备和膜性能的测试将结合水和酒精扩散速率的分子模拟，以量化膜性能。 通过数据驱动的验证，将开发一种新的膜性能理论框架，为快速设计用于分离应用的渗透蒸发膜提供预测能力。 渗透蒸发为用于生物燃料和燃料添加剂纯化的传统能源密集型多级蒸馏工艺提供了具有成本效益的替代方案。这项研究可以大大降低来自可再生资源的燃料的生产成本。 开发的快速成型方法也将适用于其他重要渗透蒸发应用的材料设计，如水的脱盐，燃料的脱水，以及从废水流中去除有机物。 除了这些社会效益外，该项目还将通过K-12外展活动，培训来自不同背景的本科生和研究生研究人员以及开发数据库以公开传播研究成果来产生广泛的教育效益。

This Designing Materials to Revolutionize and Engineer our Future (DMREF) grant provides funding for a synergistic program of combinatorial experiments, molecular simulations, and theoretical modeling aimed at making advances in the design of pervaporation membrane materials. Pervaporation is an energy-friendly process for separation of liquid mixtures that works by preferentially transporting one of the liquid components across a selective membrane into the vapor phase on the other side. Molecular insights regarding structure-function relationships in membrane materials will be obtained by studying water-alcohol separation as the model application. The work will focus on crosslinked polyacrylate copolymer membranes that offer a high degree of tunability in chemical composition compared to traditional silicone-based membranes. High-throughput experimental screening methods consisting of matrix-based sample preparation and testing of membrane properties will be combined with molecular simulations of water and alcohol diffusion rates to quantify membrane performance. Through data-driven validation, a novel theoretical framework for membrane performance will be developed, providing predictive capabilities for rapid design of pervaporation membranes for separation applications. Pervaporation provides a cost effective alternative to the traditional energy-intensive, multi-stage distillation processes that are used for the purification of biofuels and fuel additives. This research could significantly reduce the production costs of fuels derived from renewable resources. The rapid prototyping methods to be developed will also be applicable to the design of materials for other important pervaporation applications such as desalination of water, dehydration of fuels, and removal of organics from wastewater streams. In addition to these societal benefits, the project will also have broad educational benefits through K-12 outreach activities, training of undergraduate and graduate researchers from diverse backgrounds, as well as database development for public dissemination of research findings.