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.

该项目的目标是了解和定量预测小分子通过纳米结构材料的传输，方法是采用从头计算的分层方法。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来准确预测模型纳米结构膜中的热力学溶解度和短时示踪扩散系数来实现的。预测核糖核酸纳米结构的新方法正在开发和验证中。来自分子模拟的信息正在广义流体力学和过渡态理论的背景下用于预测宏观渗透率。然后，通过与正在进行的负载型纳米多孔碳膜和负载型聚合物-无机膜的实验进行比较，验证了这些预测。这一结果将为设计纳米结构膜以满足当前和未来分离科学的挑战提供一个合理的框架。