Hydrodynamic interactions govern not only the flows of fluids like water or oil but they also greatly influence the properties of mesoscopic entities dissolved in these fluids, such as polymers of various architectures and topologies. To resolve their influence in detail, one must consider all interactions between solvent molecules and each monomer of the polymeric chain – a cumbersome and time-consuming procedure, which renders the problem of diffusive motion for long polymers or in concentrated solutions intractable. In recent work, Doctoral student Lisa Sappl and her supervisors Christos Likos and Andreas Zöttl developed a coarse-grained technique that allows to view the whole polymer as a single, soft, penetrable colloid. Lisa thereafter developed a fine-tuned method that combines ideas from stochastic modeling, molecular and collision dynamics to simulate both the polymer and the solvent in an efficient way that reproduces the diffusion dynamics of the full, monomer-resolved polymer in solution. This dramatic improvement in algorithm efficiency was received very positively by both the reviewers and the Editors of The Journal of Chemical Physics, who selected the publication as their Editor’s Pick.
Publication: Lisa Sappl, Christos N. Likos and Andreas Zöttl, Multi-Particle Collision Dynamics for a coarse-grained model of soft colloids applied to ring polymers, The Journal of Chemical Physics 159, 114904 (2023) https://doi.org/10.1063/5.0165191
