Polymer Vesicles in a Nanochannel under Flow Fields: A DPD Simulation Study

FS Wu and JP Lin and LQ Wang and SL Lin, MACROMOLECULAR THEORY AND SIMULATIONS, 31, 2200027 (2022).

DOI: 10.1002/mats.202200027

The general lack of knowledge on the dynamics of polymer vesicles under flow field has confounded their applications in drug delivery and other fields. Therefore, dissipative particle dynamics (DPD) simulations on the dynamic behavior of diblock copolymer vesicles in a nanochannel under Poiseuille flow are conducted. The simulation results show that the block copolymer vesicles with hydrophobic blocks of different rigidities exhibit significantly different mechanical stabilities under the flow fields. With increasing the Reynolds number, the coil-coil block copolymer vesicles undergo a shape transition from spherical to bullet-like to asymmetric and eventually split into two parts. In contrast, the rod-coil block copolymer vesicles deform from spherical to bullet-like to parachute-like structures and ultimately ruptured. The flow-induced distortion and reorganization of copolymers mainly cause the deformation of vesicles. The distinguished motions of the block copolymers with different rigid blocks lead to the distinct performance of the vesicles. The findings could help understand the flow behavior of polymer vesicles in a nanochannel or a blood vessel and assist the design of bio-functional polymersomes.

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