Li Zheng, Kou Jianlong
Research Centre of Multiphase Flow in Porous Media , China University of Petroleum (East China) , Qingdao 266580 , China.
Institute of Condensed Matter Physics , Zhejiang Normal University , Jinhua 321004 , China.
J Phys Chem Lett. 2019 Aug 1;10(15):4291-4296. doi: 10.1021/acs.jpclett.9b01576. Epub 2019 Jul 18.
Understanding molecule transport through nanochannels is fundamental to geophysics, bioengineering, and physical chemistry. Here, molecular dynamics simulations combined with theoretical analysis are conducted to investigate hydrocarbon-water mixture flow in organic nanochannels. The flow is sensitive to the mixture compositions. The total flux decreases sharply with hydrocarbon content before the critical value, while it almost holds constant after the critical value, which is attributed to the spontaneous adsorption of hydrocarbon on the organic surface. An effective theory based on updating the Navier-Stokes equation with a slip boundary is proposed and validated to describe the mixture flow in nanochannels. The established quantitative relations between the total flux/slip length and the mixture composition are consistent with the molecular dynamics results.
理解分子通过纳米通道的传输对于地球物理学、生物工程和物理化学至关重要。在此，进行了分子动力学模拟与理论分析相结合的研究，以探究有机纳米通道中烃 - 水混合物流体。该流动对混合物组成敏感。在临界值之前，总通量随烃含量急剧下降，而在临界值之后几乎保持恒定，这归因于烃在有机表面的自发吸附。提出并验证了一种基于用滑移边界更新纳维 - 斯托克斯方程的有效理论，以描述纳米通道中的混合物流体。所建立的总通量/滑移长度与混合物组成之间的定量关系与分子动力学结果一致。
