Computational Study of Complex Coacervate Core Micelle Structures and Properties

Complex coacervate core micelles (C3Ms) are microscopic structures formed through liquid-liquid phase separation in oppositely charged polyelectrolytes solution. Despite their promising applicability in biotechnology, characterizating their detailed properties, especially those of core region, remains difficult in experiments and coarse-grained models.
To address this, we investigated the structure of C3Ms, including size and microscopic properties by performing molecular dynamics simulations. We constructed scaling relation of C3M structure with respect to chain length and compared with modified experimental results to confirm the reliability of our methods. Then we characterized the core region of C3Ms, including water content, structural and dynamical properties of water in the core region, and determined the effect of chain length on these features. We believe our study offer a computational approach to studying C3M with atomistic detail and microscopic insights into the micelle design for applications.