溶液中的化学反应是常规分子动力学模拟很难捕捉到的小概率事件。为了在接近实验条件下用反应力场方法模拟溶液里的化学反应，根据化学反应势能面变化非常复杂的特点以及我们在反应力场开发和应用方面的研究基础，提出了开发一个新的、基于反应力场的多维副本交换分子动力学方法（RE-RMD）。拟在前期工作基础上进一步完善以温度为变量的RE-RMD方法，开发哈密顿变量的RE-RMD方法，并开发包含温度和哈密顿变量的多维RE-RMD方法。拟在LAMMPS软件框架下实现、并通过与其它理论计算和实验数据对比来验证新方法。将应用于模拟磷酸铝沸石的水热合成反应，预测合成初期形成的凝胶的化学组成，结合实验数据研究磷酸铝沸石的合成机理。本项目的成功实施将显著提高用反应力场动力学模拟化学反应的效率，使得模拟可以在接近实验的温度浓度条件下进行，对研究溶液反应机理有重要意义，同时可进一步丰富我们关于模拟小概率事件的知识和方法储备。

Chemical reactions in solutions are typical rare-events that cannot be captured by normal molecular dynamics simulations. In order to simulate chemical reactions in solutions under conditions close to experiments, we proposed to develop a new multidimensional replica exchange reactive molecular dynamics (RE-RMD) method based on our experiences in developing reactive force fields. We will enhance our early work on temperature RE-MD. Considering the complexity of potential energy surfaces for chemical reactions, we plan to implement Hamiltonian variable RE-RMD using adjustable ReaxFF. Combining temperature and Hamiltonian variable RE-RMD methods, we will implement the multi-dimensional RE-RMD method. The proposed methods will be implemented in the LAMMPS software environment, and validated using other computational and experimental data. Based on the validated methods and software we will study the thermal-synthesize of phosphoro-alumina zeolites. The success of this project will provide theoretical guidance to understand chemical reactions in solution, and enhance our collection of knowledge and methodology on simulation of rare-events.