Coarse-grained Simulations of Poly (ethylene oxide) Linear Chains and Catenanes in dilute solutions*

Poly (ethylene oxide) (PEO), known as Polyethylene glycol (PEG) at low molecular weight, is an important petrochemical product that has abundant applications in industry and medicine. Therefore, it is important to understand the effect of PEO topology on its physical properties in solutions. Computational simulations can give detailed properties at the micro-level. Many Monte Carlo simulations have been performed for coarse-grained Poly (ethylene oxide) (PEO) linear chains and catenanes in the melt. Here, we report Molecular dynamics (MD) simulation results on the structural and dynamical properties of PEO linear chains and catenanes in dilute solutions. The MARTINI force field is applied and the interaction between PEO of different topologies with a select group of solvents is also investigated. The numerical results are compared with literature results from all-atom simulations and also with bead-spring model simulation results from our own group.