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Molecular Simulations of Retention in Chromatographic Systems: Use of Biased Monte Carlo Techniques to Access Multiple Time and Length Scales

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Multiscale Molecular Methods in Applied Chemistry

Part of the book series: Topics in Current Chemistry ((TOPCURRCHEM,volume 307))

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Abstract

The use of configurational-bias Monte Carlo simulations in the Gibbs ensemble allows for the sampling of phenomena that occur on vastly different time and length scales. In this review, applications of this simulation approach to probe retention in gas and reversed-phase liquid chromatographic systems are discussed. These simulations provide an unprecedented view of the retention processes at the molecular-level and show excellent agreement with experimental retention data.

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Acknowledgments

Financial support from the National Science Foundation (CHE-0718383) and The Dow Chemical Company is gratefully acknowledged. Part of the computer resources was provided by the Minnesota Supercomputing Institute.

Author information

Authors and Affiliations

  1. Department of Chemistry and Chemical Theory Center, University of Minnesota, 207 Pleasant Street SE, Minneapolis, MN, 55455-0431, USA

    Jake L. Rafferty

  2. Departments of Chemistry and of Chemical Engineering and Materials Science and Chemical Theory Center, University of Minnesota, 207 Pleasant Street SE, Minneapolis, MN, 55455-0431, USA

    J. Ilja Siepmann

  3. Theoretical Separation Science Laboratory, The Dow Chemical Company, 727 Norristown Road, 0904, Spring House, PA, 19477-0904, USA

    Mark R. Schure

Authors
  1. Jake L. Rafferty
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  2. J. Ilja Siepmann
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  3. Mark R. Schure
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Corresponding author

Correspondence to J. Ilja Siepmann .

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Editors and Affiliations

  1. Wilhelm-Oswald Institut für, Physikalische und Theoretische Chemie, Universität Leipzig, Linnéstr. 2, Leipzig, 04103, Germany

    Barbara Kirchner

  2. , Lehrstuhl für Thermodynamik und Energiet, Universität Paderborn, Warburger Str. 100, Paderborn, 33098, Germany

    Jadran Vrabec

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Rafferty, J.L., Siepmann, J.I., Schure, M.R. (2011). Molecular Simulations of Retention in Chromatographic Systems: Use of Biased Monte Carlo Techniques to Access Multiple Time and Length Scales. In: Kirchner, B., Vrabec, J. (eds) Multiscale Molecular Methods in Applied Chemistry. Topics in Current Chemistry, vol 307. Springer, Berlin, Heidelberg. https://doi.org/10.1007/128_2011_210

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