Design of Hybrid Materials for Gas Separations Using Molecular Simulation

使用分子模拟设计用于气体分离的混合材料

• 批准号: 9984621
• 负责人: David Ford
• 金额: $ 5万
• 依托单位: Texas A&M Engineering Experiment Station
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2000
• 资助国家: 美国
• 起止时间: 2000-06-01 至 2001-05-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9984621&HistoricalAwards=false
• 关键词: Design; Hybrid; Materials; Gas; Separations

ABSTRACTProposal Number: CTS-9984621Principal Investigator: David M. FordInstitution: Texas A&M UniversityTitle: Design of Hybrid Materials for Gas Separations Using Molecular SimulationAn emerging class of gas separations, where a dilute species of higher molecular weight must be removed from a light gas stream, is becoming increasingly important due to economic and environmental driving forces. Examples include the removal of volatile organic compounds from air and the removal of higher molecular weight alkanes from natural gas. This project examines a novel hybrid membrane for such separations. The membranes are mesoporous (5 nanometer) ceramics that are surface-derivatized with organic oligomers having desired chemical functionalities. A very useful aspect of these membranes is that free volume and surface chemistry can be modified independently; the former quantity is related to how many oligomer chains are deposited, while the latter is dictated by the chemistry of the chosen oligomer. Both quantities can be varied to obtain optimal characteristics for a particular separation. In addition to experimental synthesis and testing, molecular simulation is being used as a primary tool for advancing the engineering of these hybrid membranes and providing a means for materials design. Membrane processes often provide favorable economic alternatives to traditional gas-separation processes. Process economics dictate that membranes for such separations must be selective for the larger, more dilute components; this type of selectivity is the opposite of the usual "sieving" behavior exploited in most membrane separations. This work explores the synthesis and evaluation of a novel type of membrane created by chemically modifying the surfaces of porous ceramic materials with organic chains. Such treatment creates an environment that is friendly to larger organic compounds and enhances their removal from the gas stream. Such a separation strategy is expected to yield economic and operational advantages in practice.

摘要提案编号：CTS-9984621 首席研究员：David M. Ford 机构：德克萨斯 A&M 大学 标题：使用分子模拟设计用于气体分离的混合材料一类新兴的气体分离，必须从轻气流中去除较高分子量的稀物质，由于经济和环境的驱动力，变得越来越重要。例子包括从空气中去除挥发性有机化合物和从天然气中去除较高分子量的烷烃。 该项目研究了一种用于此类分离的新型混合膜。 该膜是介孔（5 纳米）陶瓷，采用具有所需化学功能的有机低聚物进行表面衍生化。 这些膜的一个非常有用的方面是自由体积和表面化学可以独立修改；前者的数量与沉积的低聚物链的数量有关，而后者则取决于所选低聚物的化学性质。 可以改变这两个量以获得特定分离的最佳特性。 除了实验合成和测试之外，分子模拟还被用作推进这些杂化膜工程设计并提供材料设计手段的主要工具。膜工艺通常为传统气体分离工艺提供有利的经济替代方案。 工艺经济性决定了用于此类分离的膜必须对较大、较稀的组分具有选择性；这种类型的选择性与大多数膜分离中通常采用的“筛分”行为相反。这项工作探索了一种新型膜的合成和评估，该膜是通过用有机链对多孔陶瓷材料的表面进行化学改性而产生的。 这种处理创造了一个对较大有机化合物友好的环境，并增强了它们从气流中的去除。这种分离策略预计将在实践中产生经济和运营优势。