Molecular Dynamics Simulation of Structural Variations of Ionic Polymeric Vesicles under Electric Field

JC Li and SS Cai and JB Peng and HF Li and XZ Duan, CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE, 44, 20220553 (2023).

DOI: 10.7503/cjcu20220553

Using coarse -grained molecular dynamics simulations, we studied the deformation and break of ionic polymeric vesicles under the external electric field. We systematically analyzed the structural variations of the poly-meric vesicles during the breaking process(including deformation degree and break rate of the vesicles and redistri- bution of each component, etc.) and the structure of the disassembled vesicles. Our study shows that under the weak electric field, the adhered polyelectrolyte preferentially desorb from the vesicle surface, and the vesicle undergoes a spherical -to -ellipsoidal transition. As the electric field strength increases, the ionic side -groups of ionomer are rearranged, and the ordered structure of the vesicle surface charge is wrecked, resulting in vesicle collapse. The collapsed vesicle further disassembles into the ionomer clusters or tiny ionomer aggregates, which are uniformly dispersed in the solution. Our simulations clarify the mechanism for the breaking process of the ionic polymeric vesicle induced by electric field application on a molecular level, and provide insights into the development of drug release technologies.

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