低共熔溶剂(DES)是一类由氢键受体和氢键供体混合而成的新型绿色溶剂，目前在化学、材料、生物和能源领域的应用快速增长。DES中有机合成反应的发展是绿色合成化学研究领域中的一个重要突破。但对其反应微观机制的理论研究还严重滞后。本项目将综合利用量子化学，QM/MM模型，分子动力学和Monte Carlo模拟以及自由能微扰理论，建立和完善研究化学反应在DES中的微观机制和动力学性质的计算方案，并引入“双水平”计算策略来改进MC模拟方法的有效性。重点研究几种典型的有机反应在DES中的机理和反应选择性，定量地描述DES中溶剂-溶剂和溶质-溶剂氢键作用的微观结构，考察这种氢键作用对反应速率和选择性影响的规律，探索DES催化效应和溶剂效应与结构因素的内在联系，对一些实验现象作出合理的解释。该项目的研究对于深入理解分子结构与功能的关系和设计更多高效的绿色合成路线具有重要的理论意义。

Deep eutectic solvent (DES) is an emerging type of green solvent which is composed of hydrogen bond acceptor and hydrogen bond donor components. The applications in the fields of chemistry, materials, biology and energy are growing rapidly. The development of organic synthesis reactions in DES is the important breakthrough in the green synthesis chemistry. However, the theoretical studies on the micro-mechanism of those reactions are still lagging behind seriously. This project will comprehensively utilize quantum chemistry methods, QM/MM model, molecular dynamic simulation, Monte Carlo simulation, and free energy perturbation theory to establish and perfect the calculational approach for the study of mechanism, solvent effect, and dynamic properties of chemical reactions in DES. Further, the effectiveness of the MC simulation method will be improved through the introduction of the effective "dual-level" computing strategy. It focuses on investigating systematically the mechanism and reaction selectivity of several important organic reactions in DES. In this study, the microstructures of solvent-solvent and solute-solvent hydrogen bonding interaction systems will be quantitatively described. We will inspect the crucial role law of the hydrogen bonding to the reaction rate and selectivity in DES environment, explore the intrinsic relationship of the catalytic activity and solvent effect of DES with its structure factors, and make more reasonable explanation to the some experimental phenomena. For the understanding of the relationship between molecular structure and function and design of more efficient green synthetic route, it has very important theoretical significance.