Title: Simulation of adsorption-desorption characteristics of clay minerals on heptadecane: coupled grand canonical Monte Carlo - molecular dynamics

Authors: Qiuqi Chen; Ruigang Zhang; Heng Yang; Cheng Liu; Junjie Xiong; Zhangping Yan; Ruiyu He; Linyan Li; Xin Tang

Addresses: Chongqing Three Gorges University, No. 66, Tianxing Road, Wanzhou District, Chongqing City, 404100, China ' Chongqing Key Laboratory of Resource and Environmental Effects of Major Geological Events (Chongqing Institute of Geology and Mineral Resources), No.111, Lanxin Avenue, Konggang New City, Yubei District, Chongqing, 401120, China ' Daqing Oilfield Exploration and Development Institute, No. 18, Xiling Road, Ranghulu District, Daqing City, Heilongjiang Province, 163100, China ' CNOOC EnerTech-Drilling and Production Co., Room 313, CNOOC Well Control Centre Building, No. 688 Bohai Shiyou Road, Binhai New Area, Binhai Xinqu, Tianjin, 300452, China ' Chongqing Three Gorges University, No. 66, Tianxing Road, Wanzhou District, Chongqing City, 404100, China ' Chongqing Three Gorges University, No. 66, Tianxing Road, Wanzhou District, Chongqing City, 404100, China ' Chongqing Three Gorges University, No. 66, Tianxing Road, Wanzhou District, Chongqing City, 404100, China ' Chongqing Three Gorges University, No. 66, Tianxing Road, Wanzhou District, Chongqing City, 404100, China ' Chongqing Three Gorges University, No. 66, Tianxing Road, Wanzhou District, Chongqing City, 404100, China; China University of Mining and Technology, No.1 University Road, Xuzhou City, Jiangsu Province, 221116, China

Abstract: Shale oil is mainly found in nanopores. Based on the grand canonical Monte Carlo-molecular dynamics (GCMC-MD) method, the occurrence model of heptadecane (n-C17) saturated adsorption by illite, montmorillonite and kaolinite, was successfully constructed. The saturated adsorption model was also simulated by molecular dynamics. The study shows that there is a difference in the adsorption capacity of different minerals for alkanes. Montmorillonite > illite > kaolinite, and the mineral species dominates the isothermal adsorption process. The increase of slit pore size and pressure is helpful to increase the adsorption capacity of clay minerals to n-C17, while the temperature inhibits the adsorption. Excess adsorption increases rapidly with pore size at first, then more gradually, indicating a decreasing proportion of adsorbed n-C17 with increasing pore width. Thesis describes the occurrence law of alkanes in shale matrix pores and provides a theoretical basis for shale oil exploration and development. [Received: February 20, 2025; Accepted: May 12, 2025]

Keywords: illite; montmorillonite; kaolinite; isothermal adsorption; molecular dynamics; MD.

DOI: 10.1504/IJOGCT.2026.153791

International Journal of Oil, Gas and Coal Technology, 2026 Vol.39 No.4, pp.393 - 409

Received: 18 Dec 2024
Accepted: 12 May 2025
Published online: 26 May 2026 *

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