An integral equation theory for structural fluctuation in molecular liquid

We present an integral equation theory to treat structural fluctuation of a molecule based on classical density functional theory. Because a chain molecule is flexible enough and many conformations coexist in its liquid system, an efficient sampling in molecular simulation is not readily achieved in general. The present method was successfully applied to several liquids consisting of such a chain molecule. Temperature and density dependence of the structural function is also presented. (C) 2010 Elsevier B.V. All rights reserved.