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

基于双凝胶或凝聚体的两相系统是基于电荷的蛋白质螯合的潜在候选者，而由硼酸修饰的聚合物能够进行糖传感。它们的共同特征是系统内部存在化学反应，这与系统和本体溶液之间的溶质分配相耦合。然而，虽然有许多健全的实验研究，这样的系统，现有的理论工作提供了一个定性的理解，但建议不同的机制来解释的结果。部分原因是缺乏合适的模拟方法。最近，我们引入了大反应系综方法（G-RxMC），它开辟了模拟反应性聚合物系统与油藏平衡的可能性。因此，在REquiPoly项目中，我们将进一步开发这种方法，并将其应用于有趣的两相系统，解决项目内进行的实验或我们的外部合作伙伴提出的具体问题。我们在模拟反应性聚合物系统方面的共同专业知识将使我们能够以全球少数团队能够比拟的高水平化学准确性进行最先进的模拟。

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.