Mixed resolution model for C60 cluster bombardment of solid benzene

Molecular dynamics simulations of C60 cluster bombardment have been instrumental in elucidating physical phenomena related to the sputtering process; however, chemical phenomena can also play an important role in C60 cluster bombardment of molecular solids. Therefore, a mixed resolution model of C60 cluster bombardment is being developed, where the reactive zone is represented by an all atom region, and the remaining part of the target is described by a coarse-grained representation. A reactive many body potential describes the interactions among atoms; whereas, pair potentials describe the interactions between coarse-grained beads and between coarse-grained beads and atoms. Solid benzene is used to develop the methodology of blending the potentials. The blending of potentials is evaluated by the differences in the velocities of the pressure waves (generated by the C60 impact) between the all atom benzene, coarse-grained benzene and the mixed resolution benzene systems. Initial testing with 1 keV C60 cluster bombardment simulations show a smooth transition between regions.