|
| 分子模拟辅助分子印迹聚合物设计与制备研究进展 |
| Recent Advances in Molecular Simulation-Assisted Design and Preparation of Molecularly Imprinted Polymers |
| 投稿时间：2025-04-17 修订日期：2025-05-11 |
| DOI： |
| 中文关键词: 分子印迹技术 分子模拟 分子动力学 量子力学 设计 制备 |
| 英文关键词:Molecular imprinting technology, Molecular simulation technology, Molecular dynamics, Quantum mechanics, Design, Preparation |
| 基金项目:湖南省自然科学基金(2024JJ8079,2024JJ8257,2023JJ60202,2023JJ31000)、国家自然科学基金（42407062） |
|
| 摘要点击次数: 24 |
| 全文下载次数: 0 |
| 中文摘要: |
| 分子印迹聚合物（molecularly imprinted polymers，MIPs）的理性设计与高效制备是拓展其在分离分析、催化转化及传感检测等领域应用的关键。传统试错法虽可实现MIPs的制备，但存在周期长、成本高和效率低等显著缺陷。分子模拟技术通过计算机辅助设计，不仅能显著提升MIPs制备效率、降低研发成本，更能从原子层面解析分子识别机制，为突破传统研发瓶颈提供新的解决方案。本文系统综述了量子力学（quantum mechanics，QM）、分子动力学（molecular dynamics，MD）、蒙特卡洛（Monte Carlo，MC）及多尺度混合模拟等计算方法在MIPs设计与制备中的最新研究进展，重点阐述其在功能单体筛选、模板-单体结合能预测、溶剂体系优化、聚合反应路径模拟以及分子识别机理解析等方面的具体应用。通过对比分析不同模拟方法的适用场景与局限性，进一步探讨了分子模拟与MIPs合成相结合的前沿发展方向，以期为MIPs的理性设计与性能优化提供理论指导。 |
| 英文摘要: |
| The rational design and efficient preparation of molecularly imprinted polymers (MIPs) are crucial for expanding their applications in separation analysis, catalytic conversion, and sensing detection. Although conventional trial-and-error methods have been employed for MIPs synthesis, they suffer from significant limitations, including long development cycles, high costs, and low efficiency. Molecular simulation technology, through computer-aided design, not only enhances the preparation efficiency and reduces research costs but also elucidates molecular recognition mechanisms at the atomic level, offering innovative solutions to overcome bottlenecks in conventional development strategies. This review systematically summarizes recent advances in computational approaches—such as quantum mechanics (QM), molecular dynamics (MD), Monte Carlo (MC), and multi-scale hybrid simulations—for the design and preparation of MIPs. Key applications in functional monomer screening, template-monomer binding energy prediction, solvent system optimization, polymerization pathway simulation, and molecular recognition mechanism analysis are highlighted. By comparing the applicable scenarios and limitations of different simulation methods, this work further explores cutting-edge research directions for integrating molecular simulations with MIPs synthesis. The aim is to provide theoretical guidance for the rational design and performance optimization of MIPs, thereby promoting their practical utilization in advanced chemical technologies. |
| 查看/发表评论 下载PDF阅读器 |
| 关闭 |
|
|
|