ABSTRACT
Structural and dynamical properties of cis-1,4-polyisoprene-graphite system were compared by four coarse-grained models. Coarse-graining of graphene layers replaced four carbon atoms by a single bead while four mapping schemes were used for the polymer. Pressure-correction was applied to the nonbonded part of the coarse-grained potential among coarse-grained polyisoprene beads. Among structural properties density profiles, bond orientation and conformation tensor as function of distance from the graphite surface were studied. Bulk values were achieved at around 2 nm from the graphite surface. Higher degree of coarse-graining showed comparatively larger fluctuations in data. Among dynamical properties mean square displacement and autocorrelation of end-to-end unit vectors for varied distances from the graphite surface were studied. Dynamics study indicated that pressure-correction method used to optimise pressure of the system resulted in slower dynamics for the higher degree of coarse-graining.
Acknowledgments
The authors thank PG Senapathy Centre for Computing Resource at IIT Madras for providing computational facilities.
Disclosure statement
No potential conflict of interest was reported by the author(s).