An Explicit Solvent Model of Coacervate Structure and Thermodynamics
Samuel Procopio
Chemical and Biomolecular Engineering, University of Tennessee
First discovered in the early 1900s and ubiquitous in biological systems, complex coacervates have recently garnered significant attention from scientists and engineers. Composed of oppositely charged macromolecules, these dense liquid phases exhibit high biocompatibility, strong adhesive properties, and excellent cargo encapsulation capabilities. Because of their complex nature, the structural, dynamic, and thermodynamic properties of coacervates remain difficult to predict. Molecular dynamics (MD) simulations help elucidate these properties at the molecular scale. Building upon the explicit solvent model developed by Alonso et al., this poster applies their methodology to systems composed of extended polymer chains. By measuring structural properties such as polymer density, solvent content, and Voronoi cavity radii, this work replicates the qualitative trends of the original study and tests its hypotheses regarding longer chain lengths. Ultimately, our simulation data confirms the hypothesis that coacervate density and internal mesh size (cavity radii) plateau for polymers between 50 and 100 monomers in length.
Interactive Structures
Color Legend:
- Red = Polyanion
- yellow = Nonpolar solvent
- blue = Polycation
References
1. Reference: Alonso, K., Baksi, A., Knight, I., Nguyen, N., Farshad, M., Srivastava, S., & Whitmer, J. K. (2026). An explicit solvent model of coacervate structure and thermodynamics. The Journal of Chemical Physics, 164(2), Article 024904.
posted: May 7, 2026.