A coarse-grained approach to modeling gas transport in swelling porous media

IF 7 1区 工程技术 Q1 ENGINEERING, GEOLOGICAL International Journal of Rock Mechanics and Mining Sciences Pub Date : 2024-09-17 DOI:10.1016/j.ijrmms.2024.105918
Jian Wu , Yixiang Gan , Pengyu Huang , Luming Shen
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Abstract

In many engineering applications, understanding gas adsorption and its induced swelling in nanoporous materials is crucial. In this study, we propose a novel coarse-grained molecular dynamics (CGMD) model with gas-gas, solid-solid, and gas-solid interactions explicitly controlled to achieve the coupling between gas transport and solid deformation at the microscale. The CGMD model has the capability to recover solid and gas properties, including density, Young's modulus of the solid, and viscosity of the gas to generate a broad range of swelling ratios relevant to nanostructures by using the innovative bead-spring chain networks. A comparison is made between gas transport through deformable and non-deformable nanochannels of varying sizes (35.4–123.9 nm), which is also compared with the macroscopic Hagen-Poiseuille equation. The proposed model has been further tested in a simplified nanoporous medium composed of four randomly distributed spherical solids. The Kozeny-Carman equation can generally describe the relationship between permeability and porosity, but small deviations are observed in the case of swelling porous media. Our results justify the effect of swelling on reducing gas permeability and provide a new approach to modeling gas transport in swelling porous media at the microscale within the framework of CGMD, with potential applications spanning nanofluidics, energy storage technologies, and environmental nanotechnology.

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膨胀多孔介质中气体传输的粗粒度建模方法
在许多工程应用中,了解纳米多孔材料中的气体吸附及其诱导膨胀至关重要。在本研究中,我们提出了一种新型粗粒度分子动力学(CGMD)模型,该模型明确控制了气体-气体、固体-固体和气体-固体之间的相互作用,从而在微观尺度上实现了气体传输与固体变形之间的耦合。CGMD 模型能够恢复固体和气体的属性,包括密度、固体的杨氏模量和气体的粘度,从而利用创新的珠链网络生成与纳米结构相关的各种膨胀比。比较了气体在不同尺寸(35.4-123.9 nm)的可变形和不可变形纳米通道中的传输情况,并与宏观哈根-普绪耶方程进行了比较。在由四个随机分布的球形固体组成的简化纳米多孔介质中,对所提出的模型进行了进一步测试。Kozeny-Carman方程一般可以描述渗透率与孔隙率之间的关系,但在膨胀多孔介质中会出现微小偏差。我们的研究结果证明了膨胀对降低气体渗透性的影响,并为在 CGMD 框架内模拟微尺度膨胀多孔介质中的气体传输提供了一种新方法,其潜在应用领域涵盖纳米流体、储能技术和环境纳米技术。
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来源期刊
CiteScore
14.00
自引率
5.60%
发文量
196
审稿时长
18 weeks
期刊介绍: The International Journal of Rock Mechanics and Mining Sciences focuses on original research, new developments, site measurements, and case studies within the fields of rock mechanics and rock engineering. Serving as an international platform, it showcases high-quality papers addressing rock mechanics and the application of its principles and techniques in mining and civil engineering projects situated on or within rock masses. These projects encompass a wide range, including slopes, open-pit mines, quarries, shafts, tunnels, caverns, underground mines, metro systems, dams, hydro-electric stations, geothermal energy, petroleum engineering, and radioactive waste disposal. The journal welcomes submissions on various topics, with particular interest in theoretical advancements, analytical and numerical methods, rock testing, site investigation, and case studies.
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