Kaya Orhan
Department of Mechanical Engineering and Mechanics, Lehigh University, Bethlehem, Pennsylvania 18015, United States.
ACS Omega. 2025 May 2;10(18):18650-18656. doi: 10.1021/acsomega.4c11726. eCollection 2025 May 13.
Molecular dynamics simulations were used to study the interfacial formation between pure and saline aqueous slabs and hydrophobic polytetrafluoroethylene (PTFE) surfaces, both porous and nonporous. The simulations revealed that the formation of transient water vapor bridges between the slabs and the hydrophobic surface facilitated initial contact by lowering the energy barrier, ultimately leading to surface adherence. The presence of saline aqueous slabs slowed the contact process and influenced the dynamics of the vapor-phase bridges. Additionally, porous PTFE surfaces accelerated the initial contact of the aqueous slabs and exhibited distinctive ion concentration gradients, particularly at the pore centers, indicating localized salinity. Structural deformations, such as bending and pore contact angles, were quantified, providing new insights into the nano-structural changes during the interactions between the slabs and PTFE surfaces.
分子动力学模拟用于研究纯水和盐水水板与多孔和无孔疏水聚四氟乙烯（PTFE）表面之间的界面形成。模拟结果表明，水板与疏水表面之间形成的瞬态水蒸气桥通过降低能垒促进了初始接触，最终导致表面附着。盐水水板的存在减缓了接触过程，并影响了气相桥的动力学。此外，多孔PTFE表面加速了水板的初始接触，并表现出独特的离子浓度梯度，特别是在孔中心，表明存在局部盐度。对弯曲和孔接触角等结构变形进行了量化，为水板与PTFE表面相互作用过程中的纳米结构变化提供了新的见解。
