Influence of bonded-phase coverage in reversed-phase liquid chromatography via molecular simulation. II. Effects on solute retention

Jake L. Rafferty; J. Ilja Siepmann; Mark R. Schure

doi:10.1016/j.chroma.2008.07.038

Influence of bonded-phase coverage in reversed-phase liquid chromatography via molecular simulation. II. Effects on solute retention

Jake L. Rafferty, J. Ilja Siepmann, Mark R. Schure

Chemistry (Twin Cities)

Research output: Contribution to journal › Article › peer-review

48 Scopus citations

Abstract

Particle-based Monte Carlo simulations were employed to examine the molecular-level effects of bonding density on the retention of alkane and alcohol solutes in reversed-phase liquid chromatography. The simulations utilized octadecylsilane stationary phases with various bonding densities (1.6, 2.3, 2.9, 3.5, and 4.2μ mol/m²) in contact with a water/methanol mobile phase. In agreement with experiment, the distribution coefficient for solute transfer from mobile to stationary phase initially increases then reaches a maximum with increasing bonding density. A molecular-level analysis of the solute positional and orientational distributions shows that the stationary phase contains heterogeneous regions and the heterogeneity increases with increasing bonding density.

Original language	English (US)
Pages (from-to)	20-27
Number of pages	8
Journal	Journal of Chromatography A
Volume	1204
Issue number	1
DOIs	https://doi.org/10.1016/j.chroma.2008.07.038
State	Published - Sep 12 2008

Bibliographical note

Funding Information:
Financial support from the National Science Foundation (CHE-0718383), the Rohm and Haas Company, and a Frieda Martha Kunze Fellowship (J. L. R.) is greatfully acknowledged. Part of the computer resources were provided by the Minnesota Supercomputing Institute.

Copyright:
Copyright 2008 Elsevier B.V., All rights reserved.

Keywords

Bonding density
Molecular simulation
Retention mechanism
Reversed-phase liquid chromatography

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10.1016/j.chroma.2008.07.038

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title = "Influence of bonded-phase coverage in reversed-phase liquid chromatography via molecular simulation. II. Effects on solute retention",

abstract = "Particle-based Monte Carlo simulations were employed to examine the molecular-level effects of bonding density on the retention of alkane and alcohol solutes in reversed-phase liquid chromatography. The simulations utilized octadecylsilane stationary phases with various bonding densities (1.6, 2.3, 2.9, 3.5, and 4.2μ mol/m2) in contact with a water/methanol mobile phase. In agreement with experiment, the distribution coefficient for solute transfer from mobile to stationary phase initially increases then reaches a maximum with increasing bonding density. A molecular-level analysis of the solute positional and orientational distributions shows that the stationary phase contains heterogeneous regions and the heterogeneity increases with increasing bonding density.",

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AU - Schure, Mark R.

N1 - Funding Information: Financial support from the National Science Foundation (CHE-0718383), the Rohm and Haas Company, and a Frieda Martha Kunze Fellowship (J. L. R.) is greatfully acknowledged. Part of the computer resources were provided by the Minnesota Supercomputing Institute. Copyright: Copyright 2008 Elsevier B.V., All rights reserved.

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N2 - Particle-based Monte Carlo simulations were employed to examine the molecular-level effects of bonding density on the retention of alkane and alcohol solutes in reversed-phase liquid chromatography. The simulations utilized octadecylsilane stationary phases with various bonding densities (1.6, 2.3, 2.9, 3.5, and 4.2μ mol/m2) in contact with a water/methanol mobile phase. In agreement with experiment, the distribution coefficient for solute transfer from mobile to stationary phase initially increases then reaches a maximum with increasing bonding density. A molecular-level analysis of the solute positional and orientational distributions shows that the stationary phase contains heterogeneous regions and the heterogeneity increases with increasing bonding density.

AB - Particle-based Monte Carlo simulations were employed to examine the molecular-level effects of bonding density on the retention of alkane and alcohol solutes in reversed-phase liquid chromatography. The simulations utilized octadecylsilane stationary phases with various bonding densities (1.6, 2.3, 2.9, 3.5, and 4.2μ mol/m2) in contact with a water/methanol mobile phase. In agreement with experiment, the distribution coefficient for solute transfer from mobile to stationary phase initially increases then reaches a maximum with increasing bonding density. A molecular-level analysis of the solute positional and orientational distributions shows that the stationary phase contains heterogeneous regions and the heterogeneity increases with increasing bonding density.

KW - Bonding density

KW - Molecular simulation

KW - Retention mechanism

KW - Reversed-phase liquid chromatography

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Influence of bonded-phase coverage in reversed-phase liquid chromatography via molecular simulation. II. Effects on solute retention

Abstract

Bibliographical note

Keywords

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