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Aqueous two-phase systems (ATPSs), that is, phase-separating solutions ofwater soluble but mutually immiscible molecular species, offer fascinatingprospects for selective partitioning, purification, and extraction. Here, weformulate a general Brownian dynamics based coarse-grained simulation model fora polymeric ATPS comprising two water soluble but mutually immiscible polymerspecies. A third solute species, representing, e.g., nanoparticles (NPs),additional macromolecular species, or impurities can readily be incorporatedinto the model. We demonstrate that the model captures satisfactorily the phaseseparation, partitioning, and interfacial properties of a model ATPS composedof a polymer mixture of dextran and polyethylene glycol (PEG) in which magneticNPs selectively partition into one of the two polymeric phases. The NPpartitioning is characterized both via the computational model andexperimentally under different conditions. The simulation model captures thetrends observed in the experiments and quantitatively links the partitioningbehavior to the component species interactions. Finally, the response of thesimulation model to external magnetic field, with the magnetic NPs as theadditional partitioned component, shows that the ATPS interface fluctuationscan be controlled by the magnetic field at length scales much smaller thanthose probed experimentally to date.

A Coarse-grained Model for Aqueous Two-phase Systems: Application to Ferrofluids