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A Molecular Dynamics Study Of Temperature Dependent Wetting In Alkane-Water Systems, Pauf Neupane
A Molecular Dynamics Study Of Temperature Dependent Wetting In Alkane-Water Systems, Pauf Neupane
Doctoral Dissertations
“The wetting behavior of aqueous organic systems is of great importance in several environmental and industrial processes such as the formation and growth of atmospheric aerosols, crude oil recovery from an oil field, onsite cleaning of natural gas, and clean-up of oil spills. In this work, we employed molecular dynamics (MD) simulations to explore the temperature dependent wetting behavior of octane and nonane on water in planar interfaces as well as in nanodroplets using PYS alkane and SPC/E and TIP4P/2005 water models.
For planar interfaces, we found unusual wetting behavior of octane and nonane on SPC/E water, but generally not …