Simulating Retention in Gas-Liquid Chromatography: Benzene, Toluene, and Xylene Solutes

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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 ... continued below

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21 p.

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WICK,COLLIN D.; MARTIN,MARCUS G.; SIEPMANN, J. ILJA & SCHURE,MARK R. July 12, 2000.

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This article is part of the collection entitled: Office of Scientific & Technical Information Technical Reports and was provided by UNT Libraries Government Documents Department to Digital Library, a digital repository hosted by the UNT Libraries. It has been viewed 37 times , with 7 in the last month . More information about this article can be viewed below.

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  • Sandia National Laboratories
    Publisher Info: Sandia National Labs., Albuquerque, NM, and Livermore, CA (United States)
    Place of Publication: Albuquerque, New Mexico

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Description

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.

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21 p.

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OSTI as DE00759882

Medium: P; Size: 21 pages

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  • Journal Name: International Journal of Thermophysics; Other Information: Submitted to International Journal of Thermophysics

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  • Report No.: SAND2000-1632J
  • Grant Number: AC04-94AL85000
  • Office of Scientific & Technical Information Report Number: 759882
  • Archival Resource Key: ark:/67531/metadc709552

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  • July 12, 2000

Added to The UNT Digital Library

  • Sept. 12, 2015, 6:31 a.m.

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  • April 7, 2017, 7:26 p.m.

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WICK,COLLIN D.; MARTIN,MARCUS G.; SIEPMANN, J. ILJA & SCHURE,MARK R. Simulating Retention in Gas-Liquid Chromatography: Benzene, Toluene, and Xylene Solutes, article, July 12, 2000; Albuquerque, New Mexico. (digital.library.unt.edu/ark:/67531/metadc709552/: accessed October 17, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.