Yi He1, Shengfu Chen, Jason C. Hower2, Matthew Bernards3, and Shaoyi Jiang3. (1) Department of Chemical Engineering, UNIVERSITY OF WASHINGTON, 241 Benson Hall, Seattle, WA 98195-1750, (2) University of Washington, Chemical Engineering, Seattle, WA 98195, (3) Chemical Engineering, University of Washington, Benson Hall, Box 351750, Seattle, WA 98195
We performed all-atom molecular dynamics simulations to study the friction between surfaces covered with two phosphorylcholine self-assembled monolayers (PC-SAM) under shear. PC-SAM surfaces, with a √7x√7 R19° lattice structure and a parallel arrangement of the head groups, were used as model zwitterionic surfaces. PC-SAM surfaces provide a full representation of the zwitterionic nature of phospholipid surfaces, which are believed to play an important role in the lubrication of biological joints, such as knees and hips. The surfaces were immersed in aqueous solutions and kept in contact with two regions of bulk water. Sodium chloride and potassium chloride solutions at various concentrations were employed to study the effects of the presence of ions on friction. The results show a strong relationship between surface hydration and friction. Higher ionic concentrations or ions with shorter Debye lengths cause a larger disruption to the hydration around the zwitterionic surfaces, leading to the larger friction forces. In addition, the results also show that under nano-scale confinement, friction coefficients of PC-SAM surfaces in pure water are directly proportional to both shear velocity and surface separation distance. These results are comparable to previously published experimental studies.