Improved Gaussian self-consistent method - Applications to homopolymers with different architectures in dilute solution

Details Improved Gaussian self-consistent method - Applications to homopolymers with different architectures in dilute solution Improved Gaussian self-consistent method - Applications to homopolymers with different architectures in dilute solution

2002-07-08

arxiv.org/abs/cond-mat/0207204v1

Physics

Condensed Matter

Soft Condensed Matter

RevTeX 13 pages, 9 PS figures. Accepted for publication in J. Chem. Phys

Scientific paper

10.1063/1.1500357

A version of the Gaussian self-consistent (GSC) method, which avoids the use of the Edwards' virial expansion, is presented. Instead, the mean energy is evaluated directly via a convolution of the attractive part of the pair-wise non-bonded potential with the Gaussian trial radial distribution function. The hard sphere repulsion is taken into account via a suitably generalised Carnahan-Starling term. Comparison of the mean-squared inter-monomer distances and radius of gyration, as well as of the mean energy, between the results from the GSC calculations and Monte Carlo (MC) simulation in continuous space are made across the coil-to-globule transition for isolated ring, open and star homopolymers of varied lengths and flexibility. Importantly, both techniques utilise the same polymer model so that the data points could be directly superimposed. A surprisingly good overall agreement is found between these GSC and MC results. Caveats of the Gaussian technique and ways for going beyond it are also discussed.

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