Simulations of Reaction Equilibria in Polymer Systems - Method Development and Applications

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Two-phase systems based on polyelectrolyte gels or coacervates are potential candidates for charge-based protein sequestration, while polymers modified by boronic acids are capable of sugar sensing. Their common feature is that there is a chemical reaction inside the system, which is coupled to solute partitioning between the system and the bulk solution. However, while there are many sound experimental studies of such systems, the existing theoretical works provide a qualitative understanding, but suggest different mechanisms to explain the findings. This is partly due to the lack of suitable simulation methods. Recently, we have introduced the Grand-reaction ensemble method (G-RxMC) which opens up the possibilities of simulating reactive polymer systems in equilibrium with a reservoir. Accordingly, within the REquiPoly project, we will further develop this method and apply it to interesting two-phase systems, addressing specific questions arising from experiments performed within the project, or raised by our external partners. Our joint expertise in simulating reactive polymer systems will enable us to perform state-of-the-art simulations with a high level of chemical accuracy matched only by a few teams worldwide.