原油裂解的反应分子动力学模拟研究进展  

Research progress of oil thermal cracking on the basis ofreactive force field molecular dynamics simulation

作　　者：李美俊 陈浩琛 李凤麒 刘晓强 LI Meijun;CHEN Haochen;LI Fengqi;LIU Xiaoqiang(Faculty of Petroleum,China University of Petroleum-Beijing at Karamay,Karamay,834000,Xinjiang;State Key Laboratory of Petroleum Resources and Engineering(China University of Petroleum(Beijing)),Beijing 102249)

机构地区：[1]中国石油大学(北京)克拉玛依校区石油学院,新疆克拉玛依834000 [2]油气资源与工程全国重点实验室(中国石油大学(北京)),北京102249

出　　处：《长江大学学报（自然科学版）》2024年第3期76-85,共10页Journal of Yangtze University(Natural Science Edition)

基　　金：国家自然科学基金项目“原油裂解分子模拟及超深层油藏保存机制”(42173054)。

摘　　要：反应分子动力学(Reaction Force Field Molecular Dynamics,ReaxFF MD)模拟通过在键级描述化学反应过程中键的断裂和形成,从微观尺度探索复杂的反应机理,弥补了实验研究的不足。该方法已广泛应用于油气地球化学领域,例如干酪根的生烃演化、原油的裂解和相态演化等。本文系统总结和评述了原油裂解反应动力学分子模拟的现状、进展以及未来的发展趋势。首先,对原油各组分的裂解动力学特征、裂解过程、产物分布、生成途径以及热解初始反应机理方面取得的成果进行了总结,并分析了该领域目前存在的挑战及未来的发展方向。尽管分子模拟是研究原油裂解机理的有力工具,但目前仍处于初步研究阶段。现有的研究多采用原油中的某单一组分作为代表,并侧重于考查温度对原油裂解的影响,而对各组分间的相互作用、压力、介质条件和储层环境的影响研究尚不充分。未来的研究应聚焦于构建复杂真实的原油模型,还原地质条件下的原油裂解过程,并将分子模拟、实验和地质研究相结合,为系统研究油气的裂解机理提供重要参考和有用指导。当前的分子模拟研究表明,原油各组分的裂解动力学、裂解产物和裂解过程与实验结果基本一致。与此同时,分子模拟能够追踪自由基、过渡态以及中间体结构,并获取成键特征、活化能、选择性等重要信息。因此,分子模拟可以准确刻画各类烃分子的初始反应路径,并解释裂解产物的差异性。Reactive Force Field Molecular Dynamics(ReaxFF MD)simulations explore the complex mechanisms of chemical reactions at the molecular level by describing bond breaking and formation,thereby overcoming the limitations of experimental research.This method has been widely applied in the field of oil and gas geochemistry,including the hydrocarbon generation of kerogen,crude oil cracking,and phase evolution.This article systematically summarizes and evaluates the current status,progress,and future trends of ReaxFF MD simulations of crude oil cracking reactions.Firstly,the achievements in the characteristics of the cracking kinetics,processes,product distribution,generation pathways,and initial reaction mechanisms of various components of crude oil are summarized,and the challenges and future directions in this field are also analyzed.Despite serving as a powerful tool for studying the mechanism of crude oil cracking,molecular simulations are still in the early stages.Current studies often use a single component of crude oil as a representative and focus on investigating the influence of temperature on crude oil cracking,while research on the interactions among components,the impact of pressure,medium conditions,and reservoir environments remains insufficient.Future study should focus on constructing complex and realistic models of crude oil,reproducing the cracking process under geological conditions,and integrating molecular simulations,experiments,and geological studies to provide important references and guidance for systematically exploring oil and gas cracking mechanisms.Current molecular simulation studies indicate that the kinetics,products,and processes of crude oil cracking are generally consistent with experimental results.Meanwhile,molecular simulations can track the changes in radicals,transition states,and intermediate structures,and obtain important information such as bonding energy,activation energy,and selectivity.Therefore,molecular simulations can accurately depict the initial reaction pathways of var

关 键 词：反应分子动力学(ReaxFF MD) 原油裂解 热解实验 热解机理 

分 类 号：TE19[石油与天然气工程—油气勘探]