Adsorption on chemically bonded chain layers with embedded active groups

Abstract

We use density functional theory to investigate adsorption on the solid surfaces modified with end-grafted chains with embedded attractive groups. The chains are modelled as freely joined spheres. They consist of segments A and a short block of segments B that mimics the functional group. The fluid molecules are spherical. All species interact via the Lennard-Jones (12-6) potential. The substrate is inert with respect to the chain segments and free molecules. We investigate the impact of the position of the B-block on adsorption of pure fluids, adsorption from binary solutions, the selectivity of the adsorption systems as well as on the structure of the bonded phase.

Janus dumbbells near surfaces modified with tethered chains

“…In these studies, several theoretical treatments have been used, as for example, the self-consistent field theory, the density functional theory and computer simulations (see the review by Binder and Milchev 2012). The behavior of small molecules (Borówko et al 2007(Borówko et al , 2009(Borówko et al , 2015Patrykiejew et al 2008), polymers (Milchev et al 2010;Carignano and Szleifer 2000;Fang and Szleifer 2002), peptides, proteins (Jonsson and Johansson 2004) and Janus particles (Borówko et al 2013) near polymer-tethered surfaces has been investigated. The density functional theory has been applied to study adsorption of Lennard-Jones spheres (Borówko et al 2007(Borówko et al , 2009Patrykiejew et al 2008) oligomers (Borówko et al 2011a, b) binary solutions of monomers and oligomers (Borówko et al 2012a, b), and Janus spherical molecules (Borówko et al 2013) on the bonded polymers.…”

Adsorption on Ligand-Tethered Nanoparticles

“…All energy parameters ε ij = ε (i, j = c, s, P) except for the particle-segment energy parameter, which is varied (ε Ps = 1.5ε and 3.0ε ). The motivation for choosing these values originates from the fact that similar parameters have already been used for planar brushes [27,28,41] and hairy particles [50]. In the framework of the implicit solvent model, these parameters correspond to the good solvent conditions [19].…”

“…Most of this research has focused on particles near flat surfaces modified with tethered chains. The adsorption of small molecules [26][27][28][29][30], polymers [31][32][33][34], peptides, proteins [35][36][37][38][39] and Janus particles [40,41] on the flat brushes was interpreted in the framework of different approaches. It has been shown how the adsorption depends on the grafting density, the chain length, and interactions between all species [19,[26][27][28][29][30][31][32][33][34].…”

“…The adsorption of small molecules [26][27][28][29][30], polymers [31][32][33][34], peptides, proteins [35][36][37][38][39] and Janus particles [40,41] on the flat brushes was interpreted in the framework of different approaches. It has been shown how the adsorption depends on the grafting density, the chain length, and interactions between all species [19,[26][27][28][29][30][31][32][33][34]. However, in the case of hairy nanoparticles, research has focused on their interactions with small molecules [42][43][44][45][46] or proteins [47][48][49].…”

Adsorption from binary solutions on chemically bonded phases

“…We study adsorption from a binary solution on a surface modified with end-grafted chains. We employ the computational method used in our previous papers concerning this problem [27][28][29][30]. Therefore, we discuss here only the most important aspects of the model.…”