A Soft Coarse-Grained Model for Multicomponent Polymer Solutions

Multicomponent polymer solutions are fascinating systems for printable optoelectronics. Due to their complex structural, thermodynamic, dynamic, and rheological properties, the molecular-level mechanisms controlling these properties are only partially understood. Here, a mesoscopic soft coarse-grained model which hybrids the particle-based and the field-based methods is developed for multicomponent polymer solutions. Within this model, polymers and solvent molecules are described by discrete worm-like chains [1] and single beads, respectively. The non-bonded interactions are introduced through a density functional as a function of local densities. These densities are calculated by a simple particle-to-mesh scheme [2] which enables us to explore large size systems. Different scenarios for polymer solubility in solvent and cosolvent are considered. Conformational and structural properties of ternary solutions in a broad range of concentrations are addressed [3].


[1] J. Zhang, D. Mukherji, and K. Daoulas, Eur. Phys. J. Special Topics 225, 1423 (2016)
[2] K. Daoulas and M. Müller, J. Chem. Phys. 125, 184904 (2006)
[3] J. Zhang, D. Mukherji, K. Kremer and K. Daoulas, in preparation.