We found a match
Your institution may have rights to this item. Sign in to continue.
- Title
Numerical investigation of microscale dynamic contact angles of the CO2–water–silica system using coarse-grained molecular approach.
- Authors
Huang, Pengyu; Shen, Luming; Gan, Yixiang; Maggi, Federico; El-Zein, Abbas
- Abstract
The dynamic contact angle of a gas–liquid–solid system depends on the contact line velocity and ignoring this effect could lead to inaccurate estimations of the capillary pressures in microporous media. While most existing coarse-grained molecular dynamics (CGMD) models use one particle to represent a few molecules, we present a novel CGMD framework to model microscale CO2/water flows in silica with each particle representing hundreds of thousands of molecules. The framework can reproduce the densities and viscosities of water and CO2, water–CO2 interfacial tension, and static contact angle over a wide range of pressures. The validated framework is applied to study the velocity-dependency of contact angle of the microscale CO2–water–silica system. The results indicate that the assumption in the molecular kinetic theory that liquid–solid interaction is similar to the reversible work of adhesion between liquid and solid may not hold for CO2–water–silica systems.
- Subjects
CONTACT angle; MOLECULAR theory; MOLECULAR dynamics; INTERFACIAL tension; PARTICLE dynamics
- Publication
Computational Mechanics, 2020, Vol 66, Issue 3, p707
- ISSN
0178-7675
- Publication type
Article
- DOI
10.1007/s00466-020-01873-7