10.1021/acs.langmuir.9b00076.s001
Pengyu Huang
Pengyu
Huang
Luming Shen
Luming
Shen
Yixiang Gan
Yixiang
Gan
Federico Maggi
Federico
Maggi
Abbas El-Zein
Abbas
El-Zein
Zhejun Pan
Zhejun
Pan
Atomistic Study of Dynamic Contact Angles in CO<sub>2</sub>–Water–Silica System
American Chemical Society
2019
flow
contact angle
contact line velocities
CO
Dynamic Contact Angles
contact angle values
velocity
2019-03-14 00:00:00
Journal contribution
https://acs.figshare.com/articles/journal_contribution/Atomistic_Study_of_Dynamic_Contact_Angles_in_CO_sub_2_sub_Water_Silica_System/7874489
The
dynamic wetting for the CO<sub>2</sub>–water–silica
system occurring in deep reservoirs is complex because of the interactions
among multiple phases. This work aims to quantify the contact angle
of CO<sub>2</sub>–water flow in the silica channel at six different
flow velocities using molecular dynamics. The dynamic contact angle
values at different contact line velocities are obtained for the CO<sub>2</sub>–water–silica system. By calculating the rates
of the adsorption–desorption process of CO<sub>2</sub> and
water molecules on the silica surface using molecular dynamics simulations,
it has been found that the results of the dynamic contact angle can
be explained by the molecular kinetic theory and predicted from the
equilibrium molecular simulations. Moreover, the capillary pressure
at different contact line velocities is predicted according to the
Young–Laplace equation. The change in contact angles at different
velocities is compared with empirical equations in terms of capillary
number. The results of this study can help us better understand the
dynamic process of the multiphase flow at the nanoscale under realistic
reservoir conditions.