(204b) Molecular Dynamic Simulation Study on the Air/Water- Alkanes Interface Systems

Alkanes are naturally present in crude oil and are a major component of many petroleum-derived fuels and solvents. Understanding the interaction and properties of alkane-air/water interfaces can cast light on improving various industrial operation processes such as oil drilling and transportation. In this project, the alkanes molecules have been mixed with air/water and the relationships among the chemical composition of alkanes and major physical properties of the interface between alkanes and air/water at different temperatures were investigated using molecular dynamics simulation method. It was found that the surface tension of alkane interface decrease with temperature increasing; while the diffusion coefficient of alkanes increases with temperature increasing. Longer-chain alkanes have higher surface tension and lower diffusion coefficient. The simulation predictions can agree with experimental data consistently with a deviation no more than 15%.