Title: Towards the description of water adsorption in slit-like nanochannels with grafted molecular brushes. Density functional theory
Author(s):

	V.M. Trejos (Instituto de Ciencias Básicas e Ingeniería, Universidad Autónoma del Estado de Hidalgo, Carretera Pachuca-Tulancingo Km. 4.5, Col. Carboneras, C.P. 42184, Mineral de la Reforma, Hidalgo, México),
	M. Aguilar (Instituto de Química, Universidad Nacional Autónoma de México, Circuito Exterior, 04510, Cd. de México, México),
	S. Sokołowski (Department for the Modelling of Physico-Chemical Processes, Maria Curie-Skłodowska University, Lublin 20-031, Poland),
	O. Pizio (Instituto de Química, Universidad Nacional Autónoma de México, Circuito Exterior, 04510, Cd. de México, México)

We have explored a model for adsorption of water into slit-like nanochannels with two walls chemically modified by grafted polymer layers forming brushes. A version of density functional method is used as theoretical tools. The water-like fluid model adopted from the work of Clark et al. [Mol. Phys., 2006, 104, 3561] adequately reproduces the bulk vapour-liquid coexistence envelope. The polymer layer consists of chain molecules in the framework of pearl-necklace model. Each chain molecule is chemically bonded to the pore walls by a single terminating segment. Our principal focus is in the study of the dependence of polymer layer height on grafting density and in the microscopic structure of the interface between adsorbed fluid and brushes. Thermal response of these properties upon adsorption is investigated in detail. The results are of importance to understand shrinking and swelling of the molecular brushes in the nanochannels.

Key words: associating fluids, density functional theory, adsorption, molecular brushes, water model

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