On the use of the gaussian chain as a monte carlo simulation model for the equilibrium properties of polymer solutions

✍ Scribed by Sonia Jorge; Juan J. Freire; Antonio Rey

• Publisher: John Wiley and Sons
• Year: 1997
• Tongue: English
• Weight: 788 KB
• Volume: 6
• Category: Article
• ISSN: 1022-1344
• DOI: 10.1002/mats.1997.040060117

✦ Synopsis

Abstract

We have explored the performance of a simulation model for Gaussian chains at different concentrations in a good solvent. The Gaussian statistics for the distances between contiguous beads in the model is directly implemented in the individual moves of a Monte Carlo algorithm. When the results of conformational properties for the Gaussian model are compared with those provided by a freely jointed model in the same conditions, significant differences arise at finite concentrations. The modeled Gaussian chain yields incorrect results for the quadratic average dimensions 〈R^2^〉 and 〈S^2^〉 at high concentrations, but correctly reproduces the results for the scaled end‐to‐end distance distribution function at any concentration, showing the effects of the screening of excluded volume when concentration increases. The reason for the wrong behavior of the simulated Gaussian model comes from a strong distortion of the “bond distance” distribution as a result of the concentration increase. We conclude that this model can only be safely applied to infinitely dilute solutions.