| Popis: |
We present constant pressure molecular dynamics simulation results of a micelle in an aqueous environment confined between two surfaces. The lipid-water interactions are described in terms of the MARTINI force field, and the constant pressure simulation approach as described in Winkler and Hentschke (J Chem Phys 99:5405–5417 (1993), [1]) is applied. The fluid–surface interactions are taken into account by a static external potential field. Our results provide a molecular picture of the surface-induced structure of the fluid, the fluid dynamics, and the corresponding non-linear properties of the micelle as a mechanical system. Hence, the performed analyses provide insight into lubrication at the nanoscale of the articulating system; the lubrication effect becomes nonlinear in terms of the basic defect creation-annihilation mechanism. According to the model of facilitated lubrication Gadomski et al. (Tribol Lett 30:83–90 (2008), [2]), micellar interactions contribute to a lowering the friction coefficient of articular cartilage (AC). |
