重庆科技大学学报（自然科学版）2025，Vol.27Issue(2)：1-8,8.DOI:10.19406/j.issn.2097-4531.2025.02.001
超临界多元热流体发生过程的分子动力学模拟可行性研究
On the Feasibility of Molecular Simulation-Based Supercritical Multi-Component Thermal Fluids Generation Process
摘要
Abstract
In the process of supercritical multi-component thermal fluid generation,the composition and yield of products are significantly influenced by reaction conditions.Current experimental and theoretical research methods for this process generally suffer from high costs,low efficiency,and insufficient analyses of complex influencing fac-tors.In light of this,this paper analyzes indoor physical experiments and molecular dynamics simulation results un-der various reaction temperatures,pressures,and organic feedstock mass fractions to investigate the impact of high-temperature conditions on simulated products and the effect of reaction condition differences on reversible reaction equilibrium states.For the supercritical multi-component thermal fluid generation process,simulated and experi-mental product data are obtained through molecular dynamics simulations and indoor experiments,respectively,and their patterns are compared.Results show that:1)The trends of product composition of simulation results under va-rying reaction temperatures,pressures,and feedstock mass fractions demonstrate complete consistency between sim-ulations and experiments.Meanwhile,simulation results and experimental results are very close in numerical val-ues.2)Minor numerical discrepancies are attributed to incomplete water collection during experiments.3)Consid-ering the research cycle and research cost,Molecular dynamics simulations reduce research cycles by over 1/2 and lower costs significantly compared to experimental methods.Molecular dynamics simulation proves to be a viable and cost-effective approach for studying supercritical multi-component thermal fluid generation,and it has great po-tential for popularization.关键词
超临界多元热流体/气化反应/氧化反应/分子动力学模拟/稠油热采Key words
supercritical multi-component thermal fluids/gasification reaction/oxidation reaction/molecular simu-lation/heavy oil thermal recovery分类
石油、天然气工程引用本文复制引用
杨棽垚,杨二龙,戚志林,严文德,孔德煜..超临界多元热流体发生过程的分子动力学模拟可行性研究[J].重庆科技大学学报（自然科学版）,2025,27(2):1-8,8.基金项目
国家自然科学基金企业创新发展联合基金重点支持项目"海上稠油超临界多源多元热流体发生机理及在储层中的作用机制研究"(U22B2074) （U22B2074）
中央支持地方高校改革发展资金人才培养项目"大庆油田致密油藏纳米体系驱油方法研究" （）
重庆市教委科学技术研究项目"稠油热采用超临界多源多元热流体发生机理及热焓值控制方法研究"(KJZD-M202301501) （KJZD-M202301501）
重庆英才计划项目"重稠油注超临界多元热流体开采相态及渗流机理研究"(CSTC2022YCJH-BGZXM0055) （CSTC2022YCJH-BGZXM0055）
