What is it about?
Three researchers from the University of Vienna show how to efficiently and accurately implement hydrodynamic interactions for polymer solutions. Hydrodynamic interactions govern not only the flows of fluids like water or oil but they also greatly influence the properties of microparticles dissolved in these fluids, such as polymers of various architectures and topologies. In this work, a coarse-grained technique was developed that allows to view the whole polymer as a single, soft, penetrable colloid.
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Why is it important?
To resolve their influence in detail, one must consider all interactions between fluid 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. The fine-tuned method that combines ideas from stochastic modeling, molecular and collision dynamics to simulate both the polymer and the background fluid reproduces the diffusion dynamics of the full, monomer-resolved polymer in solution in an efficient way.
Perspectives
The models developed in this work open the path to simulate more complex systems relevant for many different situations, such as concentrated polymer solutions or polymer systems out of equilibrium. Important examples are polymers in shear flows or under the influence of external forces (e.g. gravity, electric fields), where deformability needs to be accounted for.
Lisa Sappl
University of Vienna
Read the Original
This page is a summary of: Multi-particle collision dynamics for a coarse-grained model of soft colloids applied to ring polymers, The Journal of Chemical Physics, September 2023, American Institute of Physics,
DOI: 10.1063/5.0165191.
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