2014
DOI: 10.1021/jp511111z
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Evaluation of Aqueous and Nonaqueous Binary Solvent Mixtures as Mobile Phase Alternatives to Water–Acetonitrile Mixtures for Hydrophilic Interaction Liquid Chromatography by Molecular Dynamics Simulations

Abstract: The retentive principle of hydrophilic interaction liquid chromatography (HILIC) with a water (W)−acetonitrile (ACN) mobile phase (MP) and a hydrophilic stationary phase is the formation of a W-rich layer with a rigid and diffuse part in the immediate and extended surface region, respectively. Through molecular dynamics simulations of the adsorption of W−acetone (Ace), W−methanol (MeOH), and MeOH−ACN mixtures to a hydrophilic silica surface, we evaluate their MP potential for aqueous and nonaqueous HILIC. We a… Show more

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Cited by 33 publications
(57 citation statements)
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“…Figure 5 in this work and Figure 2A in ref. 31). It could also be argued that the persistence of hydrogen bonding between the diol chains decreases their potential to attract W molecules, so that the diffuse W layer does not hold as much excess W than possible based on OH density, although the contribution of the ether moiety may somewhat mitigate this effect.…”
Section: Acs Paragon Plus Environmentmentioning
confidence: 99%
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“…Figure 5 in this work and Figure 2A in ref. 31). It could also be argued that the persistence of hydrogen bonding between the diol chains decreases their potential to attract W molecules, so that the diffuse W layer does not hold as much excess W than possible based on OH density, although the contribution of the ether moiety may somewhat mitigate this effect.…”
Section: Acs Paragon Plus Environmentmentioning
confidence: 99%
“…14-24 Molecular simulations were also instrumental in elucidating the properties of the W-rich layer at a bare (unmodified) silica surface under HILIC conditions [25][26][27][28] and in examining the central role of the W-rich layer for solute retention. [29][30][31] Molecular dynamics (MD) simulations show the W-rich layer as a closed "barrier" between the solid silica surface and the bulk mobile phase, which means that to interact directly with the functional groups of the bare-silica surface, a solute must first partition into and then cross the W-rich layer. In doing so, solute motion is expected to slow down as the W-rich layer becomes increasingly more structured and rigid towards the silica surface.…”
Section: Introductionmentioning
confidence: 99%
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“…In recent years, MD simulations have become ap owerful tool in the analysis of diffusion processes for both solventa nd solute molecules in confined systems. [33][34][35][36][37][38][39][40] For example, the RPLC characteristics were elucidated from MD simulations [39,[41][42][43][44][45] and Monte Carlo computations, particularly by Siepmannand co-workers. [46] Using MD simulations,single-molecule and ensembled iffusivities can be directly recorded in the same nanopore used as am odel geometry with full flexibility on the chemical-surface modification, pore size, and choice of the solute molecules.…”
Section: Introductionmentioning
confidence: 99%
“…(This phenomenons hould not be confused with the microheterogeneity that is also observedi n water/ACN( W/ACN) mixtures in the absence of any confinement due to the amphiphilic character of acetonitrile. [53] )A ll these effects can be analyzed in detail by using MD simulations, [38][39][40][49][50][51][52] and the solute molecules can be accurately traced individually through all mobility regions. This allows ac omplete pore-level molecular exchange to be achieved and, thus, allows the long-time behavioro fD pore to be monitored.…”
Section: Introductionmentioning
confidence: 99%