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

• Published in: Petroleum science Vol. 12; no. 2; pp. 282 - 292
• Main Authors: Liu, Xuan, Zhu, Yong-Feng, Gong, Bin, Yu, Jia-Peng, Cui, Shi-Ti
• Format: Journal Article
• Language: English
• Published: Beijing China University of Petroleum (Beijing) 01.06.2015; College of Engineering, Peking University, Beijing 100871, China; Sinopec Petroleum Exploration and Production Research Institute, Beijing 100083, China%Petrochina Tarim Oilfield Exploration and Production Research Institute, Korla 841000, Xinjiang, China%College of Engineering, Peking University, Beijing 100871, China
• 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; Molecular dynamics; Lattice Boltzmann; Core simulation; Multi-phase flow
• DOI: 10.1007/s12182-015-0018-9
• ISSN: 1672-5107

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.