Monte Carlo Simulation of Off-Lattice Polymer Chains: Effective Pair Potentials in Dilute Solution

Monte Carlo methods are used to calculate the mean squared radius of gyration, , potential of mean force, U(r), and second osmotic virial coefficient, B 2 , of polymer chains. Two model of polymers as off-lattice chains of tangent hard spheres are used. In the first, the beads of the chains are simply hard spheres (the athermal case). In the second, the beads of the chains are allowed to interact with nonadjacent beads on the same chain and with beads on a different chain via a square-well potential. In both model, conformations of chains with 50, 100, 200, and 500 segments were generated. In the square-well model, square-well potentials e=0.15kT, -0.3kT, and -0.45kT were used