Extended test-particle method for predicting the inter- and intramolecular correlation functions of polymeric fluids

The Percus’ test-particle method is extended to predict the interand intramolecular correlation functions of polymeric fluids using a density functional theory developed earlier @J. Chem. Phys. 117, 2368 ~2002!#. The calculated interand intramolecular distribution functions as well as the site–site correlation functions agree well with the results from Monte Carlo simulation for freely jointed hard-sphere chains. Compared with the integral-equation approaches and alternative density functional theories, the present method is free of molecular simulations as input and has the advantage of self-consistency among interand intramolecular correlation functions and thermodynamic properties. © 2003 American Institute of Physics. @DOI: 10.1063/1.1539840#