Molecular dynamics investigation on n-alkane-air/water interfaces
Fuel（2020）
Abstract
•Surface tension of n-alkane-water/air systems increases with chain length increasing.•Surface tension of alkane-air/water interface decrease with temperature increasing.•Alkanes diffuse faster on the air/water-interface region than in the bulk region.•Alkanes pack more orderly on the air/water-interfaces than in the bulk.•CHARMM forcefields predict reasonable results on alkane-air/water interfaces.
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Key words
Surface tension,Alkane,Interface,Diffusion coefficient,Order parameters,Molecular dynamics simulation
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