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Accurate predictions of retention times, retention indices, and partition constants are a long sought-after goal for theoretical studies in chromatography. Although advances in computational chemistry have improved the understanding of molecular interactions, little attention has been focused on chromatography, let alone calculations of retention properties. Configurational-bias Monte Carlo simulations in the isobaric-isothermal Gibbs ensemble were used to investigate the partitioning of benzene, toluene, and the three xylene isomers between a squalane liquid phase and a helium vapor phase. The united-atom representation of the TraPPE (Transferable Potentials for Phase Equilibria) force field was used for all solutes and squalane. The Gibbs free energies of transfer and Kovats retention indices of the solutes were calculated directly from the partition constants (which were averaged over several independent simulations). While the calculated Kovats indices of benzene and toluene at T = 403 K are significantly higher than their experimental counterparts, much better agreement is found for the xylene isomers at T = 365 K.
For more than four decades, scientists and researchers have relied on the Advances in Chromatography Series for the most up-to-date information on a wide range of developments in chromatographic methods and applications. With contributions from an array of international experts, the latest volume captures new developments in this important field th
For six decades, scientists and researchers have relied on the Advances in Chromatography series for the most up-to-date information on a wide range of developments in chromatographic methods and applications. The clear presentation of topics and vivid illustrations for which this series has become known make the material accessible and engaging to analytical, biochemical, organic, polymer, and pharmaceutical chemists at all levels of technical skill. Presents an in-depth review of chaotropic chromatography. Reviews recent advances in HPLC and SFC columns packed with hybrid organic/inorganic particles. Explores new advances in nano-liquid chromatography for proteomics analysis. Outlines the heterogeneity of gangliosides and advances in the chromatographic techniques used in their separation.
Preparative Chromatography for Separation of Proteins addresses a wide range of modeling, techniques, strategies, and case studies of industrial separation of proteins and peptides. • Covers broad aspects of preparative chromatography with a unique combination of academic and industrial perspectives • Presents Combines modeling with compliantce useing of Quality-by-Design (QbD) approaches including modeling • Features a variety of chromatographic case studies not readily accessible to the general public • Represents an essential reference resource for academic, industrial, and pharmaceutical researchers
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