Coarse-grained, bead-spring model

Figure 17 A sketch of the rigid units of an oligomeric PFPE molecule (a) the flexible bonds with freely jointed beads and springs for coarse-grained bead-spring model and (b) SRS model with polarity (red arrow).

Figure 27 A schematic of coarse-grained, bead-spring model with potential energies (PFPE).

To represent the molecular structure with reasonable accuracy as well as to reduce computational time, the coarse-grained, bead-spring model [Fig. 1.28(b)] was employed to approximate a PFPE molecule. This simplifies the detailed atomistic information while preserving the essence of the molecular internal structure [167]. The off-lattice MC technique with the bead-spring model was used to examine nanoscale PFPE lubricant film structures and stability with internal degrees of freedom [168],... 

Coarse-grained bead-spring models presented here are similar to those used in earlier studies of polymer melts and networks [49, 50] and tethered chains [51]. In this model, each chain consists of N beads, which are referred to as monomers, connected to form a linear chain. The interaction potential V (r) between two monomers separated by a distance r is taken as a Lennard Jones 6 12 potential, Eq. 1. In most... 

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