Molecular Dynamics Simulation of the Oil Detachment Process within Silica Nanopores
Molecular Dynamics Simulation of the Oil Detachment Process within Silica Nanopores
复制标题
DOI：
10.1021/acs.jpcc.5b09841
复制
发表时间：
2016-02
影响因子：
3.7
通讯作者：
Hui Yan;Shiling Yuan
中科院分区：
文献类型：
--
作者：
Hui Yan;Shiling Yuan
采用分子动力学模拟方法研究了表面活性剂对纳米二氧化硅孔内驱油过程的影响。首先，在二氧化硅孔隙内建造油缸以模拟水驱后储集岩孔隙中的残余油。在模拟中，我们专注于吸附到孔表面上的油分子的分层组织，然后运行一系列平衡MD模拟，以获得在存在或不存在表面活性剂分子的情况下的油滴的组织结构。模拟结果表明，表面活性剂分子中的疏水链可以渗透到油相中，从而干扰了油滴的分层结构。水分子在表面活性剂极性头周围形成油相与固体表面之间的水通道，对驱油过程起着至关重要的作用。最后，我们用操纵分子动力学（SMD）方法模拟了分子的位移和迁移过程。
We investigated the effect of surfactants on the oil displacement process inside a nanoscale silica pore using molecular dynamics simulations. First, an oil cylinder was built inside a silica pore to mimic residual oil in the porosity of the reservoir rock after water flooding. In the simulations, we focused on a layering organization of oil molecules adsorbed onto the pore surface, and then a series of equilibrium MD simulations were run to obtain the organization structures of the oil drop in the presence or absence of surfactant molecules. These simulated results showed that the surfactant could disturb the layering organization of the oil drop, since the hydrophobic chains of surfactant molecules could penetrate into the oil phase. And around the polar head of the surfactant, water molecules could form water channels between the oil phase and solid surface, which is vital to the displacement process. Finally, we used steered molecular dynamics (SMD) method to mimic the displacement and migration proce...