Print Email Facebook Twitter Fluids density functional theory studies of supramolecular polymers at a hard surface Title Fluids density functional theory studies of supramolecular polymers at a hard surface Author McGarrity, E.S. Thijssen, J.M. Besseling, N.A.M. Faculty Mechanical, Maritime and Materials Engineering Department Process and Energy Date 2010-08-26 Abstract We have applied a fluids density functional theory based on that of Yu and Wu [J. Chem. Phys. 116, 7094 (2002)] to treat reversible supramolecular polymers near a hard surface. This approach combines a hard-sphere fluids density functional theory with the first-order thermodynamic perturbation theory of Wertheim. The supramolecular polymers are represented in the theory by hard-spheres with two associating sites. We explore the effects of the bonding scheme, monomer concentration, and association energy upon the equilibrium chain sizes and the depletion lengths. This study is performed on simple systems containing two-site monomers and binary mixtures of two-site monomers combined with end stopper monomers which have only a single association site. Our model has correct behavior in the dilute and overlap regimes and the bulk results can be easily connected to simpler random-flight models. We find that there is a nonmonotonic behavior of the depletion length of the polymers as a function of concentration and that this depletion length can be controlled through the concentration of end stoppers. These results are applicable to the study of colloidal dispersions in supramolecular polymer solutions. Subject bonds (chemical)density functional theoryperturbation theorypolymersthermodynamics To reference this document use: http://resolver.tudelft.nl/uuid:65ab9c19-a113-4bb3-a855-c42d483d51fe DOI https://doi.org/10.1063/1.3469789 Publisher American Institute of Physics ISSN 0021-9606 Source http://link.aip.org/link/JCPSA6/v133/i8/p084902/s1 Source Journal of Chemical Physics, 133 (8), 2010 Part of collection Institutional Repository Document type journal article Rights (c) 2010 The Author(s); American Institute of Physics Files PDF McGarrity_2010.pdf 233.69 KB Close viewer /islandora/object/uuid:65ab9c19-a113-4bb3-a855-c42d483d51fe/datastream/OBJ/view