Multiscale Modeling of Polyelectrolyte Dynamics

Atomistic simulations were performed using NAMD software package.^[29] CHARMM General Force Field^[30] was used to parameterize PEO, whereas partial charges of ionic species were extracted from ab‐initio MD simulations performed with CP2K^[31] (see Supporting Information for details). Atomistic trajectories were then used to evaluate the pair distribution functions to calibrate a Coarse Grained Force Field (CG‐FF) based on a single bead per monomer.^[32] The CG‐FF was parameterized based on a multi‐scale approach previously used for biopolymers^[33, ^34] and illustrated in Section S2, Supporting Information. The results of these simulations were employed for the finite element modeling (performed with COMSOL Multiphysics) of the temperature and mass density profiles in the polyelectrolyte as reported in Section S3, Supporting Information.