A density functional study of the structure of tethered chains in a binary mixture

Borówko, M.; Staszewski, T.

doi:10.5488/cmp.15.23603

Cited by 5 publications

(21 citation statements)

References 54 publications

(100 reference statements)

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“…In both cases, the grafted chains become more extended as the concentration of the preferentially adsorbed component 1 increases. This is in agreement with the earlier results obtained for the homonuclear grafted chains [63]. The explanation is quite clear, the attracted by the B-groups molecules 1 penetrate the chain layer and push the chain segments from the wall.…”

Section: Resultssupporting

confidence: 91%

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Adsorption on chemically bonded chain layers with embedded active groups

2014

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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.

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Section: Resultssupporting

confidence: 91%

“…However, for the grafted chains B3 and B10 the height achieves maximum and decreases with increasing the bulk fluid density. Obviously, for a given isomer, the brush high decreases with a decrease of the energy parameter ε (11) [63].…”

Section: Resultsmentioning

confidence: 97%

Adsorption on chemically bonded chain layers with embedded active groups

2014

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“…Borówko et al − have provided insights into multiple aspects of polymer brush structure by DFT approaches. These include changes in brush structure at different grafting density, in binary solvent mixtures, and adsorption of small molecules , and oligomers ,, on polymer brush interfaces.…”

Section: Polymer Brush Theorymentioning

confidence: 99%

Surface-Initiated Controlled Radical Polymerization: State-of-the-Art, Opportunities, and Challenges in Surface and Interface Engineering with Polymer Brushes

et al. 2017

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The generation of polymer brushes by surface-initiated controlled radical polymerization (SI-CRP) techniques has become a powerful approach to tailor the chemical and physical properties of interfaces and has given rise to great advances in surface and interface engineering. Polymer brushes are defined as thin polymer films in which the individual polymer chains are tethered by one chain end to a solid interface. Significant advances have been made over the past years in the field of polymer brushes. This includes novel developments in SI-CRP, as well as the emergence of novel applications such as catalysis, electronics, nanomaterial synthesis and biosensing. Additionally, polymer brushes prepared via SI-CRP have been utilized to modify the surface of novel substrates such as natural fibers, polymer nanofibers, mesoporous materials, graphene, viruses and protein nanoparticles. The last years have also seen exciting advances in the chemical and physical characterization of polymer brushes, as well as an ever increasing set of computational and simulation tools that allow understanding and predictions of these surface-grafted polymer architectures. The aim of this contribution is to provide a comprehensive review that critically assesses recent advances in the field and highlights the opportunities and challenges for future work.

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“…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.…”

Section: Model and Theorymentioning

confidence: 99%

“…This phenomenological theory does not give any insight into the structure of the chain layer. Quite recently, the density functional theory has been used to study adsorption from solutions on the polymer-tethered surfaces [27][28][29][30]. In this model, the penetration of the solvent molecules into the chain layer is allowed.…”

Section: Introductionmentioning

confidence: 99%

Adsorption from binary solutions on chemically bonded phases

Borówko¹,

Staszewski²

2016

Condens. Matter Phys.

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We use density functional theory to investigate adsorption of liquid mixtures on solid surfaces modified with end-grafted chains. The chains are modelled as freely joined spheres. The fluid molecules are spherical. All spherical species interact via the Lennard-Jones (12-6) potential. The Lennard-Jones (9-3) potential describes interactions of solvent molecules with the substrate. We study the relative excess adsorption isotherms, the structure of surface layer and its composition. The impact of the following parameters on adsorption is discussed: the grafting density, the grafted chain length, interactions of solvent molecules with grafted chains and with the substrate, and the presence of active groups in grafted chains. The theoretical results are consistent with experimental observations.

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A density functional study of the structure of tethered chains in a binary mixture

Cited by 5 publications

References 54 publications

Adsorption on chemically bonded chain layers with embedded active groups

Adsorption on chemically bonded chain layers with embedded active groups

Surface-Initiated Controlled Radical Polymerization: State-of-the-Art, Opportunities, and Challenges in Surface and Interface Engineering with Polymer Brushes

Adsorption from binary solutions on chemically bonded phases

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