title: Solvation effects for polymers at an interface: a hybrid self-consistent field-density functional theory approach.
abstract: Using polyatomic density functional theory of Kierlik and Rosinberg, we show that Wertheim's thermodynamic perturbation theory (TPT) incorporates solvation effects in a systematic, although simplified form. We derive two approximate solvation potentials, which require the knowledge of the correlation function in the reference unbonded fluid only. The theoretical predictions are tested against many-chain Monte Carlo simulations for moderate chain lengths. The predictions of the end-to-end distance in the bulk are in a reasonable agreement with simulations for the TPT(M-1) approximation, while the simpler TPT2_e approximation leads to the solvation potential that is shorter ranged and considerably less accurate. The resulting conformations are used in the subsequent self-consistent field theory calculations of hard-sphere polymers at a hard wall. While the incorporation of the solvation effects has little impact on the density profiles, the predictions of the components of the end-to-end distance vector as a function of the distance to the wall are much improved.
authors: Department for the Modeling of Physico-Chemical Processes, Maria Curie-Skłodowska University, 20-031 Lublin, Poland. pawel.bryk@gmail.com
authors: Paweł
authors: P
authors: Bryk
authors: Luis G
authors: LG
authors: MacDowell