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 language | English (US) |
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Pages (from-to) | 47-59 |
Number of pages | 13 |
Journal | Liquids |
Volume | 1 |
Issue number | 1 |
DOIs | |
State | Published - 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)