Molecular dynamics simulations of active entangled polymers reptating through a passive mesh

The dynamics of active entangled chains using molecular simulations a modified Kremer–Grest model. are diluted in mesh very long passive linear chains, to avoid constraint release effects, and an force is applied the monomers way that it imparts constant polar drift velocity along primitive path. simulation results show that, over wide range activity values, conformational properties tubes not affected, but strongly modified. Despite having explicit tube, verify predictions reptation theory accurately, including diffusion coefficient becomes independent weight at moderate values relaxation low viscosity. Overall, this work provides information on study polymers, giving route map for studying phenomenon efficient simulating polymers with markedly preferential direction contour reproduces physics theory.