Brownian dynamics simulation of polymer collapse in a poor solvent: influence of implicit hydrodynamic interactions.

Abstract

The effect of solvent on the collapse dynamics of homopolymers is investigated with Brownian dynamics simulations of a non-linear bead-spring chain model incorporating implicit hydrodynamic interactions. Our simulations suggest that the polymer collapse takes place via a three-stage mechanism, namely, formation of pearls, coarsening of pearls and the formation of a compact globule. The collapse pathways from a good solvent state to a poor solvent state are found to be independent of hydrodynamic interactions. On the other hand, hydrodynamic interaction is found to speed up the collapse rate. At a large quench depth (the depth of the Lennard-Jones potential), independent of the presence of hydrodynamic interaction, polymer molecules are found to be trapped in metastable states for long periods before acquiring their native globular state. The exponents characterizing the decay of various properties such as the radius of gyration are determined and compared with the values reported in the literature.