The generation of Brownian dynamics trajectories for a flexible polymer constituted of statistical Gaussian units with intramolecular long-range (excluded volume) interactions is accomplished. The intramolecular interactions are described by relatively soft repulsive forces derived from an exponentially decaying potential with a cut-off distance. The validity of this method is satisfactorily tested through the comparison of a wide set of numerical results for equilibrium properties (different averaged dimensions and internal distances, and the end-to-end distance distribution factor) with Monte Carlo results from a model that includes the customary hard-spheres representation of excluded volume forces. Furthermore, the numerical values obtained in this study for the different properties are shown to agree with the scaling theories or Renormalization Group predictions. A transport property, the translational diffusion coefficient, is also obtained and included in the numerical analysis.
Посилання на статтю:
Brownian dynamics simulation of flexible polymer chains with excluded volume and hydrodynamic interactions. A comparison with Monte Carlo and theoretical results / Antonio Rey and Juan J. Freire* // Polymer. – 1992. – Vol 33. – P. 3477-3481.