The hydrophobic nature of polymers can be characterized by the scaling behavior of single chains in various solvents. In the study, we perform atomistic (AA) molecular dynamics simulations of poly(styrene) (PS) chains in water. We calculate chain properties such as the radius of gyration and end to end distance as a function of monomer length. Following, we perform metadynamics calculations of single polymer chains of PS using radius of gyration as a reaction coordinate. Next we will compare the results of these simulations with a new coarse grained (CG) model for PS in solution.

Molecular dynamics of single-chain hydrophobic polymers in water

251st National Meeting (2016)

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