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CAREER: Fundamental Limits of Physical Adsorption in Porous Materials

职业：多孔材料物理吸附的基本限制

基本信息

批准号：
1653375
负责人：
Christopher Wilmer
金额：
$ 50万
依托单位：
University of Pittsburgh
依托单位国家：
美国
项目类别：
Standard Grant
财政年份：
2017
资助国家：
美国
起止时间：
2017-02-15 至 2023-01-31
项目状态：
已结题

来源：
https://www.nsf.gov/awardsearch/showAward?AWD_ID=1653375&HistoricalAwards=false
关键词：
CAREER Fundamental Limits Physical Adsorption

项目摘要

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.

职业：多孔材料物理吸附的基本极限1653375 Wilmer新型多孔材料的开发是改进重要的气体存储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，开发新的过滤器来消除空气中的微量气体污染物，以及将二氧化碳从烟道气中分离出来，以减少燃烧化石燃料造成的温室气体排放。在过去的十年里，分子水平上的新型多孔材料的设计导致了可用结构的指数增长，孔隙率、拓扑结构和比表面积的变化都影响着材料在特定应用中的性能。计算方法能够在特定条件下快速筛选可用的材料，但也强调了某些材料性能的技术目标可能无法实现。在这个项目中，将使用计算方法来探索在常温和亚常温下材料对多孔材料的物理吸附的极限性能。尽管过去的计算筛选建议了一类材料，即金属有机骨架(MOF)的吸附容量的物理极限，但该项目将探索伪材料，它代表了物质在多孔材料中的所有潜在原子排列。伪材料性能的上界必然代表真实材料子集的上界，从而提供可用于工程设计和研究优先顺序的材料性能的物理极限的标识。用经典分子模型计算吸附容量和扩散系数，用麦克斯韦模型预测混合基质膜的选择性；拟材料的力场参数将系统地、连续地变化，以达到合理的范围。将使用优化程序来管理参数的大量潜在配置。观察到的材料性能上限将与材料设计参数相关，如表面积和孔体积等。一名研究生将接受这一项目的培训，该项目还将包括对来自代表不足的少数群体的高中生和本科生的指导。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，包括那些与碳捕获有关的电影，以缓解气候变化。