Description of fluid-tethered chains interfaces: advances in density functional theories and off-lattice computer simulations

Abstract

Many objects of nanoscopic dimensions involve fluid-tethered chain interfaces. These systems are of interest for basic science and for several applications, in particular for design of nanodevices for specific purposes. We review recent developments of theoretical methods in this area of research and in particular of density functional (DF) approaches, which provide important insights into microscopic properties of such interfaces. The theories permit to describe the dependence of adsorption, wettability, solvation forces and electric interfacial phenomena on thermodynamic states and on characteristics of tethered chains. Computer simulations for the problems in question are overviewed as well. Theoretical results are discussed in relation to simulation results and to some experimental observations.

Revisiting the wetting behavior of solid surfaces by water-like models within a density functional theory

“…Dr. Ilnytskyi made several important contributions along different lines of research within the theory and computer simulations of liquids and solutions involving complex molecules and of fluid-solid interfacial phenomena [1][2][3]. We have been honored and benefited from the ideas and participation of J. Ilnytskyi in our common projects during last decades [4][5][6][7].…”

Towards the description of water adsorption in slit-like nanochannels with grafted molecular brushes. Density functional theory

“…From theoretical perspective, computer simulation methods, see e.g., [15][16][17][18][19][20][21][22][23] and [24] for a quite recent review, and entirely theoretical approaches have been applied to describe systems involving tethered brushes. The latter include the self-consistent field approaches [25][26][27][28][29], and density functional (DF) theories [30].…”

“…With an increasing grafting density, a semi-dilute polymer brush regime is realized, the configurational entropy of chains becomes reduced compared to mushroom-like structures. At high grafting densities, polymer chains become stretched due to an increased mutual confinement that creates a rather concentrated polymer brush layer [10,14].From theoretical perspective, computer simulation methods, see e.g., [15][16][17][18][19][20][21][22][23] and [24] for a quite recent review, and entirely theoretical approaches have been applied to describe systems involving tethered brushes. The latter include the self-consistent field approaches [25][26][27][28][29], and density functional (DF) theories [30].…”

Exploring fluid-solid interfaces with Stefan Sokołowski

“…Stefan has now published nearly 500 scientific articles, several chapters in books and reviews, see e.g., [59][60][61][62][63]. His most comprehensive pedagogical contribution, written in the spirit of advanced textbook in statistical surface thermodynamics, has been just published [61].…”