화학공학소재연구정보센터
Journal of Chemical Physics, Vol.118, No.8, 3835-3842, 2003
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 inter- and intramolecular correlation functions of polymeric fluids using a density functional theory developed earlier [J. Chem. Phys. 117, 2368 (2002)]. The calculated inter- and 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 inter- and intramolecular correlation functions and thermodynamic properties. (C) 2003 American Institute of Physics.