Exploring the behavior of 1-butanol and 2-butanol alcohols located in the interfacial region of the n-hexane/water, cyclohexane/water and toluene/water systems through molecular dynamics

Abstract:

Macroscopic interfacial properties (film thickness, interfacial tension and concentration) of the n-hexane/water, cyclohexane/water, toluene/water, water/1-butanol/hydrocarbons and water/2-butanol/hydrocarbons systems have been estimated through molecular dynamics simulations by using Gromacs 4.5.4 software. SPC, SPC-E and OPLSAA potential energy models were used to describe water molecules and organic compounds, respectively. The interfacial tension obtained for n-hexane/water system was 52.03 mN/m. Also, the interfacial thickness obtained in this system using 90-90 criteria was 0.403 nm. For the 1-butanol, surface concentrations were 29.28, 30.88 and 32.25 Å2/molecule in the n-hexane/water, cyclohexane/water and toluene/water systems, respectively.

Año de publicación:

2014

Keywords:

Fuente:

scopus