CAREER: Fundamental Limits of Physical Adsorption in Porous Materials

职务名称：职业：多孔材料中物理吸附的基本限制Wilmer新型多孔材料的开发是改进重要气体储存和分离应用的关键部分。这些措施包括部署甲烷和/或氢气作为替代燃料，开发新的过滤器以去除空气中的痕量气体污染物，以及从烟道气中分离二氧化碳以减少燃烧化石燃料产生的温室气体排放。 在过去的十年中，分子水平上的新型多孔材料的设计已经导致可用结构的指数增长，孔隙率、拓扑结构和表面积的变化都影响材料在给定应用中的性能。 计算方法使得能够针对特定条件快速筛选可用材料，但也强调某些材料性能技术目标可能无法实现。 在这个项目中，计算方法将被用来探测在环境温度和低于环境温度下多孔材料物理吸附的材料性能极限。 而过去的计算筛选已经提出了一类材料的吸附能力的物理极限，即，金属有机框架（MOF），这个项目将探索伪材料，它代表了多孔材料中所有潜在的原子排列。 伪材料性能的上限必然代表真实的材料子集的上限，从而提供可用于工程设计和研究优先级的材料性能的物理极限的识别。 经典的分子模型将被用来计算吸附能力和扩散率，和麦克斯韦模型将被用来预测混合基质膜的选择性;力场参数的伪材料将系统地和连续地变化，以支架合理的限制。优化程序将用于管理参数的大的潜在配置。观察到的材料性能的上限将与材料设计参数相关，例如表面积和孔体积等。一名研究生将在该项目中接受培训，该项目还将包括对代表人数不足的少数群体的高中生和大学生进行辅导。 一项教育推广计划将包括制作和传播关于气体吸附基础科学的教育电影，包括与碳捕获以减缓气候变化有关的电影。

Title: CAREER: Fundamental Limits of Physical Adsorption in Porous Materials1653375 WilmerThe development of new porous materials is a critical part of improving important gas storage and separations applications. These include the deployment of methane and/or hydrogen gases as alternative fuels, development of new filters for removing trace gaseous contaminants from air, and separation of carbon dioxide from flue gas to mitigate greenhouse emissions from the burning of fossil fuels. In the past decade, the design of novel porous materials on the molecular level has led to an exponential growth in the available structures, with variations in porosity, topology, and surface area all affecting performance of the material in a given application. Computational methods have enabled rapid screening of the available materials for particular conditions, but also highlighted that certain material performance technical targets may not be achievable. In this project, computational methods will be used to probe the limits of material performance for physical adsorption to porous materials at ambient and sub-ambient temperatures. Whereas past computational screening has suggested physical limits of adsorption capacity for one class of materials, i.e., metal organic frameworks (MOFs), this project will explore pseudomaterials, which represent all potential atomistic arrangements of matter in a porous material. The upper bound in performance of pseudomaterials will necessarily represent an upper bound of the real material subset, and thus provide the identification of physical limits of material performance that can be used for engineering design and research prioritization. Classical molecular modeling will be used to compute adsorption capacity and diffusivity, and the Maxwell model will be used to predict the selectivity of mixed-matrix membranes; force field parameters for the pseudomaterials will be systematically and continuously varied to bracket reasonable limits. Optimization procedures will be used to manage the large potential configuration of parameters. The observed upper bounds for material performance will be correlated to material design parameters, such as surface area and pore volume, among others. One graduate student will be trained in this project, which will also include mentoring of high school students and undergraduates from underrepresented minority groups. An educational outreach plan will include development and dissemination of educational movies on the fundamental science of gas adsorption, including those relevant to carbon capture to mitigate climate change.