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- Rybka, Julia; Höltzel, Alexandra; Steinhoff, Andreas; Tallarek, Ulrich
- Journal of physical chemistry 2019 v.123 no.6 pp. 3672-3681
- acetonitrile; hydrophobicity; lubrication; molecular dynamics; reversed-phase liquid chromatography; simulation models; solvents
- ... In reversed-phase liquid chromatography (RPLC), analyte molecules retained on the hydrophobic stationary phase can undergo fast surface diffusion within an acetonitrile (ACN)-rich border layer between the stationary phase and the water (W)–ACN mobile phase. We perform molecular dynamics simulations in an RPLC mesopore model employing an endcapped C₁₈ phase to determine retention and diffusive mobi ...
- Elola, M. Dolores; Rodriguez, Javier
- Journal of physical chemistry 2019 v.123 no.6 pp. 3622-3633
- cations; hydrophilicity; hydrophobicity; ionic liquids; moieties; molecular dynamics; nanopores; silica; simulation models
- ... Molecular dynamics simulations were performed to investigate the structural and dynamical features of an aprotic ionic liquid confined within two types of cylindrical silica pores (hydrophilic and hydrophobic ones) as a function of the pore filling fraction. Analysis of the local density distributions revealed the existence of a dense adsorbed layer in both pores, leading to interfacial ionic liqu ...