Mesoscale Simulations for Micellization of Diblock Copolymers*

Polymeric filomicelles have been considered as drug carriers in nanomedicine for their structural stability and long circulation time in the blood flow. Literature (Geng, Y., et al., Nat. Nanotechnol. 2007) suggests that filomicelles formed by poly(ethylene oxide)-b-poly(ε-caprolactone) (PEO-PCL) copolymers have high capacity for paclitaxel (TAX) which could suppress tumor growth. We investigate the micellization of PEO-PCL copolymers using a mesoscale method called dissipative particle dynamics (DPD). Force fields are parameterized to best reproduce the equilibrium configurations of micelles. Inter-species parameters are chosen to reproduce the bulk properties of bead components. The stiffness of the bonds that connect copolymer beads is determined to satisfy the average distance of composing monomers at the same system density. The obtained equilibrium micellar morphologies are simulated in relevant blood flow conditions to characterize the corresponding dynamical response of filomicelles.