Polymers in Flow Fields

The simulations of a tethered polymer in a Poiseuille flow [74] yield a series of morphological transitions from sphere to deformed sphere to trumpet to stem and flower to rod, similar to theoretically predicted structures [129-131]. The crossovers between the various regimes occur at flow rates close to the theoretical estimates for a similar system. Moreover, the simulations in [74] show that backflow effects lead to an effective increase in viscosity, which is attributed to the fluctuations of the free polymer end rather than its shape. 

The conformational, structural, and transport properties of free flexible polymers in microchannel flow have been studied in [128,132] by hybrid MPC-MD simulations. These simulations confirm the cross streamline migration of the molecules as previously observed in [133-138]. In addition, various other polymer properties are addressed in [132]. 

All these hybrid simulations confirm that MPC is an excellent method to study the non-equilibrium behavior of polymers in flow fields. In the next section, we will provide a more detailed example for a more complicated object, namely an ultrasoft 

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