Molecular dynamics study on occurrence and flow mechanisms of shale oil under kaolinite nanoconfinement

ZHANG YUPENG; PENG BO; CHEN XIAOQIAN; WANG ZETENG; WANG RUIQI; SUN NINGJING; CHENG KAI; SUN YINGYING

doi:10.13809/j.cnki.cn32-1825/te.2025391

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Molecular dynamics study on occurrence and flow mechanisms of shale oil under kaolinite nanoconfinement
Vol. 16, Issue 2, Pages: 363-373(2026)
Received：17 September 2025，

Published：26 March 2026
DOI： 10.13809/j.cnki.cn32-1825/te.2025391
稿件说明：

移动端阅览

张玉鹏, 彭勃, 陈晓倩, 等. 高岭石纳米限域下页岩油赋存与流动机制的分子动力学研究[J]. 油气藏评价与开发, 2026, 16(2): 363-373. DOI： 10.13809/j.cnki.cn32-1825/te.2025391.

ZHANG Yupeng, PENG Bo, CHEN Xiaoqian, et al. Molecular dynamics study on occurrence and flow mechanisms of shale oil under kaolinite nanoconfinement[J]. Petroleum Reservoir Evaluation and Development, 2026, 16(2): 363-373. DOI： 10.13809/j.cnki.cn32-1825/te.2025391.

摘要

厘清页岩油在黏土矿物纳米孔隙中的微观赋存状态与流动迁移特征，对提升非常规油藏开发效率具有重要意义。针对页岩储层中广泛存在的高岭石矿物及其界面效应，采用分子动力学模拟方法构建晶间纳米缝隙模型，模拟研究烷烃类页岩油组分在高岭石纳米孔中的赋存形态与动力学行为。研究设置不同孔径（1~8 nm）、储层温度（335.15~435.15 K）、地层压力（15~50 MPa）和驱替力大小工况，系统分析孔径、温度、压力、驱替作用等多影响因素对页岩油分子密度分布、扩散性能和界面滑移行为的影响，揭示孔隙结构、温度、压力、驱替作用下页岩油在高岭石孔隙内的演化机制。模型结果显示：高岭石纳米孔径增大促使页岩油分子在孔隙中心区域由吸附态向游离态转变，吸附层厚度与单位面积吸附量同步升高，在靠近孔壁区域形成“类固层”结构。温度升高增强分子热运动，减弱分子与孔壁之间的作用能，扩散系数提升超3倍，表明热采可有效提升页岩油的流动性。压力升高强化液-固相互作用与分子聚集趋势，分子运动受限，导致体系整体扩散能力下降约30%。在驱替作用下，页岩油呈现明显的边界滑移特征，滑移长度和平均流速随驱替力增强显著增加，揭示出驱替力可有效突破纳米限域对分子运动的限制，增强宏观流动响应。尽管流动状态变化显著，但孔壁处吸附层结构整体保持稳定，体现出黏土表面对分子层具有较强的稳定吸附能力，揭示了高岭石纳米孔隙中页岩油分子的典型赋存-运移协同机制，明确了不同热力驱动条件下分子结构与输运参数的变化规律，为黏土孔隙中的吸附控制、扩散受限与滑移渗流研究提供了分子尺度理论支撑。研究成果可为页岩油热采、驱替等提高采收率技术方案的优化提供模型基础和关键微观参数依据。

Abstract

To improve the development efficiency of unconventional reservoirs

it is essential to clarify the microscopic occurrence states and flow migration characteristics of shale oil in clay mineral nanopores. Focusing on the widely distributed kaolinite in shale reservoirs and its interfacial effects

an intercrystalline nanoslit model was constructed through simulations of molecular dynamics (MD) to investigate the occurrence forms and dynamic behaviors of alkane components of shale oil in kaolinite nanopores. Simulations were conducted under different pore sizes (1-8 nm)

reservoir temperatures (335.15-435.15 K)

formation pressures (15-50 MPa)

and driving forces. The influences of pore structure

temperature

pressure

and driving force on the density distribution

diffusion performance

and interfacial slip behavior of shale oil molecules were systematically analyzed

revealing the evolution mechanisms of shale oil in kaolinite pores under these effects. The results showed that increasing kaolinite nanopore size promoted the transition of shale oil molecules in the pore center from adsorbed to free states. The thickness of the adsorption layer increased simultaneously with the adsorption amount per unit area

forming a quasi-solid layer near the pore surface. Elevated temperature enhanced molecular thermal motion

weakened the interaction energy between molecules and the pore surface

and increased the diffusion coefficient by more than 3 times

indicating that thermal recovery could effectively improve shale oil mobility. Increased pressure strengthened liquid-solid interactions and molecular aggregation

restricting molecular motion and reducing the system’s overall diffusion capacity by approximately 30%. Under driving forces

shale oil exhibited pronounced interfacial slip

with slip length and average flow velocity increasing significantly with driving force

demonstrating that driving forces could effectively break through the limitations of nanoconfinement on molecular motion and enhance macroscopic flow response. Despite significant changes in flow states

the adsorption layer near the pore surface remained generally stable

reflecting the strong and stable adsorption capacity of clay surfaces for molecular layers. This study reveals the typical occurrence-migration synergistic mechanism of shale oil molecules in kaolinite nanopores and clarifies the variation patterns of molecular structure and transport parameters under different thermal and driving conditions. These insights provide molecular-scale theoretical support for the study of adsorption-controlled

diffusion-limited

and slip-dominated transport flow in clay pores and supply key microscopic parameters and model framework for optimizing thermal recovery and displacement strategies to enhance shale oil recovery.

关键词

Keywords

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