Density, Enthalpy of Vaporization and Local Structure of Neat N-Alkane Liquids

Gerrick E. Lindberg, Joseph L. Baker, Jennifer Hanley, William M. Grundy, Caitlin King

Research output: Contribution to journalArticlepeer-review

4 Scopus citations

Abstract

The properties of alkanes are consequential for understanding many chemical processes in nature and industry. We use molecular dynamics simulations with the Amber force field GAFF2 to examine the structure of pure liquids at each respective normal boiling point, spanning the 15 n-alkanes from methane to pentadecane. The densities predicted from the simulations are found to agree well with reported experimental values, with an average deviation of 1.9%. The enthalpies of vaporization have an average absolute deviation from experiment of 10.4%. Radial distribution functions show that short alkanes have distinct local structures that are found to converge with each other with increasing chain length. This provides a unique perspective on trends in the n-alkane series and will be useful for interpreting similarities and differences in the n-alkane series as well as the breakdown of ideal solution behavior in mixtures of these molecules.

Original languageEnglish (US)
Pages (from-to)47-59
Number of pages13
JournalLiquids
Volume1
Issue number1
DOIs
StatePublished - Sep 2021

Keywords

  • density
  • GAFF2 force field
  • liquid
  • molecular dynamics
  • n-alkane
  • radial distribution functions
  • structure

ASJC Scopus subject areas

  • Chemical Engineering (miscellaneous)
  • Chemistry (miscellaneous)

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