Abstract Shale gas is a potential substitute for the gradually depleted conventional oil and gas resources. Since studies on microscopic behavior of shale gas in nano−slits and the exact mechanical mechanisms behind it are still in urgent demand, this paper uses the model of graphite layers to describe microscopic details of shale gas occurrence behavior in organic−rich nano−slits from the viewpoint of molecular interactions by molecular simulation. “Dual adsorption mechanisms” and the consistency theory of gas distributions affected by wall effects under the condition of no overlapped wall force field are proposed to clarify the formation mechanisms of shale gas in the nano−slits. Results also show the critical channel width for all gases to be affected by the nano−scale effects is between 1 and 2 nm, and the regions (counted from the gas zone) for overlapped wall force field in 0.5 and 1 nm slits are about 0.32 and 0.42 nm, respectively. Furthermore, the effects of overlapped wall forces, channel size and pressure variations on gas aggregation and its movability etc., interaction mechanisms inside the nano−slits and their causalities, the development enlightenment for Knudsen layer (KL) and the whole gas have been explicitly depicted and clarified, which is expected to be a useful reference not only for shale gas evaluation and exploitation, but also for widespread research of gas occurrence phenomena in carbon−based materials in the field of industry.

中文翻译：

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通过分子模拟深入了解富含有机物纳米狭缝中页岩气的相互作用和微观行为

摘要 页岩气是逐渐枯竭的常规油气资源的潜在替代品。由于对纳米狭缝中页岩气微观行为及其背后的确切力学机制的研究仍然迫切需要，本文采用石墨层模型来描述富含有机物纳米狭缝中页岩气赋存行为的微观细节。通过分子模拟的分子相互作用的观点。提出“双吸附机制”和无重叠壁力场条件下受壁面效应影响的气体分布一致性理论，阐明纳米缝隙中页岩气的形成机制。结果还显示所有受纳米级效应影响的气体的临界通道宽度在 1 到 2 nm 之间，0.5 和 1 nm 狭缝中重叠壁力场的区域（从气体区算起）分别约为 0.32 和 0.42 nm。此外，重叠壁力、通道尺寸和压力变化对气体聚集及其可移动性等的影响，纳米狭缝内部的相互作用机制及其因果关系，对克努森层（KL）和整个气体的开发启示已经明确对页岩气的评价和开发，以及工业领域碳基材料中天然气赋存现象的广泛研究，有望成为有益的参考。