Quantitative Assessment of Free and Adsorbed Shale Oil in Kerogen Pores Using Molecular Dynamics Simulations and Experiment Characterization

Yuhao Guo (), Liqiang Sima, Liang Wang, Song Tang, Jun Li, Wujun Jin, Bowen Liu and Bojie Li
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Yuhao Guo: School of Geoscience and Technology, Southwest Petroleum University, Chengdu 610500, China
Liqiang Sima: School of Geoscience and Technology, Southwest Petroleum University, Chengdu 610500, China
Liang Wang: College of Energy, Chengdu University of Technology, Chengdu 610051, China
Song Tang: Petro China Southwest Oil & Gasfield Company, Chengdu 629000, China
Jun Li: Sinopec Petroleum Exploration and Production Research Institute, Beijing 100089, China
Wujun Jin: Sinopec Petroleum Exploration and Production Research Institute, Beijing 100089, China
Bowen Liu: Petro China Southwest Oil & Gasfield Company, Chengdu 629000, China
Bojie Li: Petro China Southwest Oil & Gasfield Company, Chengdu 629000, China

Energies, 2025, vol. 18, issue 21, 1-21

Abstract: Understanding the microscopic occurrence states of shale oil—particularly the distribution between adsorbed and free phases—is essential for optimizing the development of unconventional reservoirs. In this study, we propose an integrated methodology that combines experimental techniques with molecular dynamics simulations to investigate shale oil behavior within kerogen nanopores. Specifically, pyrolysis–gas chromatography–mass spectrometry (PY-GC-MS), solid-state 13 C nuclear magnetic resonance ( 13 C NMR), Fourier transform infrared spectroscopy (FTIR), and X-ray photoelectron spectroscopy (XPS) were performed to construct a representative kerogen molecular model based on shale samples from the Lianggaoshan Formation in the Sichuan Basin. Grand Canonical Monte Carlo (GCMC) simulations and a theoretical occurrence model were applied to quantify the adsorption characteristics of n-dodecane under varying pore sizes, temperatures, and pressure. The results show that temperature exerts a stronger influence than pore diameter on adsorption capacity, with adsorption decreasing by over 50% at higher temperatures, and pressure has a limited effect on the adsorption amount of dodecane molecules. This study offers a robust workflow for evaluating shale oil occurrence states in complex pore systems and provides guidance for thermal stimulation strategies in tight oil reservoirs.

Keywords: kerogen; shale oil; molecular dynamic; occurrence state (search for similar items in EconPapers)
JEL-codes: Q Q0 Q4 Q40 Q41 Q42 Q43 Q47 Q48 Q49 (search for similar items in EconPapers)
Date: 2025
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