Cj. Grayce, THE CONFORMATION OF HARD-SPHERE POLYMERS IN HARD-SPHERE SOLUTION CALCULATED BY SINGLE-CHAIN SIMULATION IN A MANY-BODY SOLVENT INFLUENCE FUNCTIONAL, The Journal of chemical physics, 106(12), 1997, pp. 5171-5180
A fully many-body solvent influence functional for hard-sphere polymer
chains in hard-sphere solvents is derived from scaled particle theory
. Monte Carlo simulation of single chains in this ''solvation potentia
l'' is used to calculate conformational properties of 3mers, 4mers and
10mers dissolved in 1mers. Comparison is made to the exact results of
Monte Carlo simulation of the whole polymer+solvent fluid, and with t
he predictions of pairwise-additive integral-equation-based solvation
potentials. The greater accuracy of the many-body potential suggests t
hat at least in these systems solvent influence on polymer conformatio
n is a strongly many-body phenomenon. (C) 1997 American Institute of P
hysics.