From molecular dynamics to lattice Boltzmann： a new approach for pore-scale modeling of multi-phase flow

Most current lattice Boltzmann （LBM） models suffer from the deficiency that their parameters have to be obtained by fitting experimental results. In this paper, we propose a new method that integrates the molecular dynamics （MD） simulation and LBM to avoid such defect. The basic idea is to first con...

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Bibliographic Details
Published in:Petroleum science 2015-06, Vol.12 (2), p.282-292
Main Authors: Liu, Xuan, Zhu, Yong-Feng, Gong, Bin, Yu, Jia-Peng, Cui, Shi-Ti
Format: Article
Language:English
Subjects:
Computer simulation
Contact angle
Density
Earth and Environmental Science
Earth Sciences
Economics and Management
Energy Policy
Fittings
Industrial and Production Engineering
Industrial Chemistry/Chemical Engineering
Lattices
Mathematical models
Mineral Resources
Molecular dynamics
Original Paper
Permeability
分子动力学
多相流
孔隙
建模
格子Boltzmann方法
模拟计算
毛细管压力曲线
相互作用力
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Summary:Most current lattice Boltzmann （LBM） models suffer from the deficiency that their parameters have to be obtained by fitting experimental results. In this paper, we propose a new method that integrates the molecular dynamics （MD） simulation and LBM to avoid such defect. The basic idea is to first construct a molecular model based on the actual components of the rock-fluid system, then to compute the interaction force between the rock and the fluid of different densities through the MD simulation. This calculated rock-fluid interaction force, combined with the fluid-fluid force determined from the equation of state, is then used in LBM modeling. Without parameter fitting, this study presents a new systematic approach for pore-scale modeling of multi-phase flow. We have validated this ap- proach by simulating a two-phase separation process and gas-liquid-solid three-phase contact angle. Based on an actual X-ray CT image of a reservoir core, we applied our workflow to calculate the absolute permeability of the core, vapor-liquid H20 relative permeability, and capillary pressure curves.
ISSN:1672-5107
1995-8226
DOI:10.1007/s12182-015-0018-9