Molecular Transport in Nanostructured Materials: A Hierarchical Approach to Design Nanostructured Membranes

纳米结构材料中的分子传输：设计纳米结构膜的分层方法

• 批准号: 0085461
• 负责人: Norman Wagner
• 金额: $ 114.71万
• 依托单位: University of Delaware
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2000
• 资助国家: 美国
• 起止时间: 2000-09-01 至 2004-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0085461&HistoricalAwards=false
• 关键词: Molecular; Transport; Nanostructured; Materials; Hierarchical

The goal of this project is to understand and quantitatively predict the transport of small molecules through nanostructred material by an ab inito hierarchical approach. This is being achieved by combining quantum mechanics with statistical mechanics and molecular dynamics simulations to accurately predict thermodynamic solubilities and short-time tracer diffusivities in model nanostructred membranes. Novel methods for predicting the nanostructure of NPCs is being developed and validated. The information from this molecular modeling is being used within the context of generalized hydrodynamics and transition state theory to predict macroscopic permeability. These predictions are then validated by comparison to ongoing experiments on supported nanoporous carbon membranes and supported polymer-inorganic membranes. The results will provide a rational framework for designing nanostructred membranes to meet current and future challenges in separation science.

该项目的目的是通过AB Inito等级方法来理解和定量预测小分子通过纳米结构材料的运输。 这是通过将量子力学与统计力学和分子动力学模拟相结合，以准确预测模型纳米结构膜中的热力学溶解度和短时示踪剂扩散率来实现。 正在开发和验证预测NPC纳米结构的新方法。 该分子建模的信息正在广泛的流体动力学和过渡状态理论的背景下使用，以预测宏观渗透性。 然后，通过与支持的纳米多孔碳膜和支持的聚合物无机膜进行的持续实验进行比较来验证这些预测。 结果将为设计纳米膜膜设计以应对分离科学的当前和未来挑战提供合理的框架。