Detailed structures and mechanism of polymer solvation

A model system, polyethylene (PE) in biphenyl is simulated, to gain the insight into the detailed solvation structures and the molecular mechanism of polymer chain solvation. Using atomistic molecular dynamics (MD) simulation, it is found that when the biphenyl is far from PE chain or in the bulk, the dihedral angle of the two rings in the solvent molecule are 32 degree.