Density, Enthalpy of Vaporization and Local Structure of Neat N-Alkane Liquids
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Center for Materials Interfaces in Research and Applications, Department of Applied Physics and Materials Science, Northern Arizona University, Flagstaff, AZ 86011, USA
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Department of Chemistry, Northern Arizona University, Flagstaff, AZ 86011, USA
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Department of Chemistry, The College of New Jersey, Ewing, NJ 08628, USA
4
Lowell Observatory, Flagstaff, AZ 86001, USA
5
Department of Astronomy and Planetary Science, Northern Arizona University, Flagstaff, AZ 86011, USA
*
Author to whom correspondence should be addressed.
Academic Editor: Cory Pye
Liquids 2021, 1(1), 47-59; https://doi.org/10.3390/liquids1010004
Received: 30 May 2021
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Revised: 13 July 2021
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Accepted: 3 August 2021
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Published: 6 August 2021
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.
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Keywords:
n-alkane; liquid; density; radial distribution functions; structure; GAFF2 force field; molecular dynamics
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MDPI and ACS Style
Lindberg, G.E.; Baker, J.L.; Hanley, J.; Grundy, W.M.; King, C. Density, Enthalpy of Vaporization and Local Structure of Neat N-Alkane Liquids. Liquids 2021, 1, 47-59. https://doi.org/10.3390/liquids1010004
AMA Style
Lindberg GE, Baker JL, Hanley J, Grundy WM, King C. Density, Enthalpy of Vaporization and Local Structure of Neat N-Alkane Liquids. Liquids. 2021; 1(1):47-59. https://doi.org/10.3390/liquids1010004
Chicago/Turabian StyleLindberg, Gerrick E., Joseph L. Baker, Jennifer Hanley, William M. Grundy, and Caitlin King. 2021. "Density, Enthalpy of Vaporization and Local Structure of Neat N-Alkane Liquids" Liquids 1, no. 1: 47-59. https://doi.org/10.3390/liquids1010004
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