Ya-Wun LuHsin-Yu ChangHeng-Kwong TsaoYU-JANE SHENG2024-10-082024-10-082024-09-0110706631https://www.scopus.com/record/display.uri?eid=2-s2.0-85204181303&origin=resultslisthttps://scholars.lib.ntu.edu.tw/handle/123456789/721859The wettability and imbibition dynamics of water within 2-dimensional hexagonal boron nitride (h-BN) nanochannels were investigated through nanoscale molecular dynamics simulations. Results from the sessile drop and liquid plug methods indicate that the contact angle on h-BN is notably lower than that on graphene, with single-layer h-BN exhibiting greater hydrophobicity compared to multilayer h-BN. The disjoining pressure in liquid nanoplug was calculated to validate the Young-Laplace equation. During the imbibition process, the penetration length follows l2 = Slt. Simultaneously, the decrease in internal energy (ΔE) follows ΔE = −SEt1/2. While the Lucas-Washburn expression (l2 ∼ wt) can capture such behavior, it does not account for the dependence on channel width (w), where w = Nb, with N denoting the number of h-BN sheets and b the thickness. In wide nanoslits (N > 4), the penetration velocity decreases as the channel width increases. The final ΔE converge to the same value, and SE2/Sl remains constant. In narrow nanoslits (N ≤ 4), the penetration velocity does not decrease consistently with channel width. The final ΔE does not converge to a consistent value for N = 1, 1.5, and 2, and SE exhibits distinct trends with Sl. Comparisons reveal that water in h-BN nanochannels exhibits a notably higher imbibition velocity than in graphene due to differences in the driving force.falsejournal article10.1063/5.02241172-s2.0-85204181303