Fluids and Rocks - Introduction to Carbon Capture and Sequestration - page 406

Figure 9.4.4 Molecular-scale predictions of the CO 2 -water interfacial tension
(a) Molecular dynamics (MD) simulation snapshot of a CO 2(aq) molecule and the closest
water molecules (fi rst solvation shell).
(b) Snapshot of a simulation cell in which a region of supercritical CO 2 is in contact with
a region of liquid water. Average density profi les of water and CO 2 in the direction
normal to the CO 2 -water interfaces are shown below the snapshot.
(c) Interfacial tension γ gw as a function of pressure at 373 K; the black triangles are

experimental values; colored symbols are MD simulation predictions obtained with
different CO 2 -water models.
(d) Density of CO 2 adsorbed on the water surface as a function of pressure at 373 K;
the colored symbols are MD simulation predictions; black triangles were deduced
from the experimental data in (c) using the Gibbs adsorption equation.
Figures reproduced from Nielsen et al. [9.14] .