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

这个项目的目标是理解和定量预测小分子通过纳米结构材料的运输，通过ab - into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的热力学溶解度和短时间示踪剂扩散率来实现的。预测npc纳米结构的新方法正在被开发和验证。这种分子模型的信息被用于广义流体力学和过渡态理论的背景下预测宏观渗透率。这些预测随后通过对支撑型纳米多孔碳膜和支撑型聚合物-无机膜进行的实验进行了验证。这些结果将为设计纳米结构膜提供一个合理的框架，以应对当前和未来分离科学的挑战。

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.