陆相页岩有机质-黏土矿物复合孔隙体系中多组分烃类-水混合物赋存的分子模拟

doi:10.11743/ogg20250121

Abstract

Abstract:

Given the diverse hydrocarbon compositions of the Jurassic lacustrine shale gas in the Sichuan Basin， we develop a molecular model for the organic matter-clay mineral composite pore system composed of kerogen and illite slit pores and composite pores. Using molecular dynamics simulations， we explore the microscopic occurrence characteristics of wet gas in the composite pore system and the influential factors related. The results indicate that at lower pressures， hydrocarbon molecules preferentially occupy space near kerogen walls within the composite pores， while the number of hydrocarbon molecules increases under high-pressure conditions， and the heavier hydrocarbon molecules are preferentially concentrated in space near kerogen walls within the composite pores， leaving lighter hydrocarbons to be confined to the illite walls. Under the same pressure conditions， a larger pore diameter meaning larger pore space， can accommodate more hydrocarbon molecules. Under high-pressure conditions， interactions between water molecules get enhanced， forming clusters due to hydrogen bonding. These water clusters can be found on the surface of the kerogen， or free in the composite pores， or develop into a water film on the surface of illite. The organic matter pores， composite pores， and clay mineral pores in the organic matter-clay mineral composite pore system all contribute to the occurrence of hydrocarbons. Compared to organic matter pores， the latter two pore types can accommodate a greater number of hydrocarbon molecules dominated by lighter ones， characterized by higher gas content and better mobility.

Key words: kerogen, illite, wet gas, molecular simulation, composite pore system, lacustrine shale gas, Sichuan Basin

CLC Number:

TE319

Wenxi REN, Xiaojun ZENG, Guangfu WANG, Jianchun GUO, Yuxuan LIU. Molecular simulations of a multicomponent hydrocarbon-water mixture in the organic matter-clay mineral composite pore system of lacustrine shales： A case study of the Da’anzhai Member of the Jurassic Ziliujing Formation， Sichuan Basin[J]. Oil & Gas Geology, 2025, 46(1): 304-314.

Figures/Tables 13

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狭缝孔孔径/nm	压力/MPa
狭缝孔孔径/nm	流体分子总数4 040个	流体分子总数8 080个	流体分子总数12 120个
2	17	35	—
4	11	21	35
6	—	—	17

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Molecular simulations of a multicomponent hydrocarbon-water mixture in the organic matter-clay mineral composite pore system of lacustrine shales： A case study of the Da’anzhai Member of the Jurassic Ziliujing Formation， Sichuan Basin

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