Molecular simulations of retention in chromatographic systems: Use of biased monte carlo techniques to access multiple time and length scales

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

Research output: Chapter in Book/Report/Conference proceedingChapter

1 Scopus citations

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.

Original languageEnglish (US)
Title of host publicationMultiscale Molecular Methods in Applied Chemistry
EditorsBarbara Kirchner, Jadran Vrabec
Pages181-200
Number of pages20
DOIs
StatePublished - Jan 1 2012

Publication series

NameTopics in Current Chemistry
Volume307
ISSN (Print)0340-1022

Keywords

  • Gas chromatography
  • Molecular simulation
  • Monte Carlo
  • Retention mechanism
  • Reversed-phase liquid chromatography

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    Rafferty, J. L., Siepmann, J. I., & Schure, M. R. (2012). Molecular simulations of retention in chromatographic systems: Use of biased monte carlo techniques to access multiple time and length scales. In B. Kirchner, & J. Vrabec (Eds.), Multiscale Molecular Methods in Applied Chemistry (pp. 181-200). (Topics in Current Chemistry; Vol. 307). https://doi.org/10.1007/128-2011_210