A density functional approach to retention in chromatography with chemically bonded phases

Borówko, M.; Sokołowski, S.; Staszewski, T.

doi:10.1016/j.chroma.2010.12.029

Cited by 15 publications

(32 citation statements)

References 81 publications

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“…In reversed-phase liquid chromatography, the bonded layers built of short alkyl chains grafted onto silica microspheres are used as the stationary phases and aqueous solutions of popular organic solvents (methanol, acetonitrile and tetrahydrofuran) as the mobile phases. The retention process on the homopolymeric-bonded phases was studied using SCFT [46], DFT [47], Monte Carlo simulations [48][49][50] and molecular dynamics [51]. In certain cases, however, to achieve a desired selectivity, one has to use the so-called polar-embedded phases which contain polar moieties within the alkyl chains [52].…”

Section: Introductionmentioning

confidence: 99%

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: Introductionmentioning

confidence: 99%

Adsorption on chemically bonded chain layers with embedded active groups

2014

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“…The solid surfaces modified with tethered chains have been extensively studied in recent years due to their importance for a wide range of technological processes, such as adhesion, colloidal stabilization, lubrication, drug delivery, nanotechnology and chromatography [1][2][3]. The theoretical studies included scaling theories [4,5], self-consistent field methods [6][7][8][9][10][11][12][13], single chain mean-field methods [14][15][16], density functional theories [17][18][19][20][21][22][23][24][25] and computer simulations [26][27][28][29][30][31][32][33][34][35][36][37][38][39][40][41]. The structure of the polymer layer can play a fundamental role in these processes.…”

Section: Introductionmentioning

confidence: 99%

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

Borówko¹,

Staszewski²

2012

Condens. Matter Phys.

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A density functional study of the structure of a layer formed by chain molecules pinned to a solid surface is presented. The chains are modeled as freely joined spheres. Segments and all components interact via LennardJones (12-6) potential. The interactions of fluid molecules with the wall are described by the Lennard-Jones (9-3) potential. We analyze how different parameters of the model affect the dependence of the brush height upon the mixture composition. We consider the effect of grafting density and the parameters characterizing the interactions of fluid molecules with the substrate and with the chains as well as interactions within the mixture. The changes in the brush height correlate with the adsorption of particular components.

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“…The Yu and Wu functional permitted to derive an analytical expression for the polymer-wall interfacial tension [48], to study star polymers [49][50][51], rod-polymer mixtures [52], and hyperbranched polymers [53]. The approach by Yu and Wu has been widely used to study the systems involving tethered chains [54][55][56][57][58][59][60][61][62][63][64][65][66].…”

Section: Density Functional Approaches Generalitiesmentioning

confidence: 99%

“…Let us consider the fluid (indexed as 1) in contact with the surface covered with the end-grafted chains, P , [54][55][56][57][58][59][60][61][62][63] (an extension to fluid mixtures is straightforward). The chain consists of M tangentially bonded segments.…”

Section: Density Functional Theorymentioning

confidence: 99%

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

Sokołowski¹,

Ilnytskyi²,

Pizio³

2014

Condens. Matter Phys.

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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.

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A density functional approach to retention in chromatography with chemically bonded phases

Cited by 15 publications

References 81 publications

Adsorption on chemically bonded chain layers with embedded active groups

Adsorption on chemically bonded chain layers with embedded active groups

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

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

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