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Mean-field techniques provide a rather accurate description of single-chainconformations in spatially inhomogeneous polymer systems containing interfacesor surfaces. Intermolecular correlations, however, are not described by themean-field approach and information about the distribution of distance betweendifferent molecules is lost. Based on the knowledge of the exact equilibriumsingle-chain properties in contact with solid substrates, we generatemulti-chain configurations that serve as nearly equilibrated startingconfigurations for molecular dynamics simulations by utilizing the packingalgorithm of Auhl and co-workers [J. Chem. Phys. 119, 12718 (2003)] forspatially inhomogeneous systems, i.e., a thin polymer film confined between twosolid substrates. The single-chain conformations are packed into the thin filmconserving the single-chain properties and simultaneously minimizing localfluctuations of the density. The extent to which enforcing thenear-incompressibility of a dense polymer liquid during the packing process isable to re-establish intermolecular correlations is investigated by monitoringintermolecular correlation functions and the structure function of densityfluctuations as a function of the distance from the confining solid substrates.

Generating multi-chain configurations of an inhomogeneous melt from the knowledge of single-chain properties