Some comments on the second virial coefficient of semiflexible polymers
Daichi Ida, Takenao Yoshizaki · The Journal of Chemical Physics · 2008
A Monte Carlo study is made of the mean-square radius of gyration S(2) and second virial coefficient A(2) for the two freely rotating chains with the Lennard-Jones (LJ) 6-12 potential and the hard-sphere (HS) one in the range of the bond angle theta from 109 degrees (typical flexible chain) to 175 degrees (typical semiflexible or stiff chain) and in the range of the number n of bonds from 6 to 1000. It is shown that a value may be properly assigned to the collision diameter of the HS potential so that S(2) of the chain with the HS potential agrees well with that of the chain with the LJ one whose parameter values correspond to a good-solvent condition irrespective of the chain stiffness. It is then found that A(2) of the latter chain becomes remarkably smaller than that of the former as the chain stiffness is increased. The result implies that the binary-cluster approximation does not seem to work well for typical semiflexible and stiff polymers.