基于分子间相互作用的纳米尺度分子传递

纳米尺度下的分子传递是以纳米先进材料为导向的材料化学工程学科所面临的关键科学问题之一.借鉴分子热力学的建模研究思路研究分子传递,从分子之间相互作用出发,结合分子模拟技术,有望最终建立理论模型,实现分子传递的定量预测.本文通过几个研究实例初步探索了如何从分子间相互作用出发开展纳米尺度下分子传递的研究,利用分子模拟手段解析纳米尺度下特殊的微结构,并以此为基础进而实现对分子传递行为的调控和预测,指导具有丰富纳米结构的膜材料以及催化材料的设计和应用.

Molecular transport at nanoscale studied based on intermolecular interactions

Molecular transport at nanoscale is one of the key scientific questions for material-oriented chemical engineering which focuses in advance nanomaterial. Based on intermolecular interactions and combined with molecular simulation, the theoretical model can be finally built to realize the quantitively prediction of the behavior of fluid molecular transport at nanoscale with the help of molecular thermodynamics modeling method. The cases listed in this work performed the preliminary studies to understand how to investigate the molecular transport behavior at nanoscale based on intermolecular interactions. First, unique microstructures consisted by fluid molecules at nanoscale were analyzed by molecular simulation. Understanding the microstructures is the base to realize regulation and prediction of molecular transport at nanoscale for nanoporous membrane and catalysis material design and application.