Second virial coefficients of Exp-6 chains: A Monte Carlo simulation

Abstract

The second virial coefficients of Exp-6 chains are calculated using the Monte Carlo method. The results are presented as the scaled second virial coefficient B2/(m2σ3) for various chain lengths m and repulsive-wall steepness parameters α at different scaled temperatures T∗. The scaled coefficient reduces and converges to a constant value as m→∞. Interestingly, the scaled coefficient scales as B2/(m2σ3)∝−α−1, where the dependence reduces for larger m. The gyration radius increases with α, and in good solvent regime, scales like a self-avoiding chain when m→∞. The interaction energy between two chains depends on m, T∗, and α. With increasing m, the interaction becomes less repulsive. With increasing α or T∗, the repulsion between chains increases, and chains behave as they are in good solvent conditions. Moreover, the θ point decreases with increasing α and reducing m. Finally, the results are compared with the theoretical predictions using the PHSC model.