Density functional approach to adsorption of simple fluids on surfaces modified with a brush-like chain structure.
A density functional theory to describe adsorption of a simple fluid from a gas phase on a surface modified with pre-adsorbed chains is proposed. The chains are bonded to the surface by one of their ends, so they can form a brush-like structure. Two models are investigated. According to the first model all but the terminating segment of a chain can change the configuration during the adsorption of fluid species. The second model assumes that the chains remain "frozen", and the system is considered as a nonuniform quenched-annealed mixture. We apply simple form of interactions to study adsorption phenomena, microscopic structure, and layering transitions. Our principal findings show that new layering phase transitions can occur because of a chemical modification of the substrate under certain conditions, in comparison with nonmodified surfaces. However, opposite trends, that is, smoothing the adsorption isotherms, can also be observed, depending on the surface density of the grafted chains.
Patrykiejew
A
A
Department for the Modeling of Physico-Chemical Processes, Maria Curie-Skłodowska University, 20-031 Lublin, Poland.
Sokołowski
S
S
Tscheliessnig
R
R
Fischer
J
J
Pizio
O
O
D000327:Adsorption; D003198:Computer Simulation; D005740:Gases / Q000737:chemistry; D008956:Models, Chemical; D012996:Solutions / Q000737:chemistry; D013499:Surface Properties; D013816:Thermodynamics
D005740:Gases; D012996:Solutions