Liquid-vapor interfaces of alkane oligomers: structure and thermodynamics from molecular dynamics simulations of chemically realistic models

Abstract

Molecular dynamics simulations are used to predict the equilibrium liquid-vapor interface structure and surface tension of n-alkanes decane and eicosanes, C 10 H 22 and C 20 H 42 , respectively. The model treats each methyl and methylene group as one united Lennard-Jones atom. Realistic bond lengths, bond angle potentials, and torsional potentials are included in the simulation. The simulations predict that although the total mass density profile is monotonic, the density profile of the chain centers of mass and central segments is strongly peaked. The outer edge of the surface is dominated by chain ends