Surface morphology effects on clathrate hydrate wettability

Understanding Hysteresis and Gas Trapping in Dissociating Hydrate-Bearing Sediments Using Pore Network Modeling and Three-Dimensional Imaging

“…We assumed that the setting of the hydrate contact angle follows that of the sand. Here, the effect of hydrate phase transition on contact angle was not considered. , …”

“…Here, the effect of hydrate phase transition on contact angle was not considered. 61,62 2.7. Water and Gas Flow Simulation Conditions.…”

Wetting Properties of Clathrate Hydrates in the Presence of Polycyclic Aromatic Compounds: Evidence of Ion-Specific Effects

“…The simulation box was then filled with organic solvents, prepared by varying the heptane–toluene relative composition (see Figure C). In our previous studies, ,, we confirmed that the system size used here is sufficiently large to minimize system-size effects on the estimated contact angles. Employing atomistic MD simulations, each system was simulated at 274 K and 3.45 MPa for 500–700 ns.…”

“…This compound was chosen because it is available commercially, enabling the possible experimental verification of the results presented here. To construct the C1–C2 hydrate surface coated with PAHs, we first prepared the hydrate substrate with X , Y , and Z dimensions of 10.386, 5.193, and 1.731 nm, respectively, following our previously published procedures. , More details on the construction of hydrate substrates are reported in the Supporting Information (SI). Then, we placed 28 PAH molecules on top of the hydrate surface, and we equilibrated the system at 274 K and 3.45 MPa until equilibrium.…”

“…We extracted contact angles from the 2D density profiles obtained for the simulated brine droplets (see insets in Figure ) following previous procedures. ,, Details regarding the methods are reported in the SI. Our simulation results show that the contact angle increases when the toluene content in the solvent is increased (see Figure ).…”