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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 transfer at nanoscale is one of the key scientific issues facing the advanced materials-oriented materials chemistry engineering discipline.Refering on the research thought of molecular thermodynamics to study molecular transfer, starting from the interaction between molecules, combined with molecular simulation Technology is expected to eventually establish a theoretical model to achieve the quantitative prediction of molecular transfer.In this paper, several research examples initially explored how to carry out the molecular transfer at the nanoscale from the intermolecular interaction, using molecular simulation method to analyze the special Based on which the regulation and prediction of molecular transfer behavior can be realized and the design and application of membrane materials with abundant nanostructures and catalytic materials can be guided.