Terminally grafted chain layers in oligomer-monomer solutions: predictions from a density functional theory.
The structure of grafted chain layers immersed in an explicit solvent consisting of chain molecules is studied using density functional theory. We consider bonded layers built of short grafted chains at a moderate grafting density. We investigate the grafted layers in contact with oligomeric solvents and oligomer-monomer solutions. The chain molecules are freely jointed spherical segments. The substrate is assumed to be inert with respect to the grafted chains. The mobile molecules interact with the surface via Lennard-Jones (9-3) potential. The interactions between mobile chains, monomers, as well as segments of the tethered chains are described by Lennard-Jones (12-6) potential. We discuss how the structure of the grafted chain layer depends on the length of mobile chains and strengths of grafted chain-oligomer, oligomer-substrate, oligomer-oligomer, and oligomer-monomer interactions. We study the impact of mixture composition on the height of the bonded layer for selected model systems. The results are consistent with previous experimental and simulation data.
Department for the Modeling of Physico-Chemical Processes, Maria Curie-Skłodowska University, 20-031 Lublin, Poland.
M
M
Borówko
S
S
Sokołowski
T
T
Staszewski
D008962:Models, Theoretical; D056004:Molecular Dynamics Simulation; D011108:Polymers / Q000737:chemistry*; D012996:Solutions / Q000737:chemistry*; D012997:Solvents / Q000737:chemistry; D013816:Thermodynamics
D011108:Polymers; D012996:Solutions; D012997:Solvents