N-octane diffusivity enhancement via carbon dioxide in silica slit-shaped nanopores – a molecular dynamics simulation
نویسندگان
چکیده
منابع مشابه
Intermolecular structure in tri-n-butyl phosphate/n-octane mixtures: a molecular dynamics simulation study
Tri-n-butyl phosphate (TBP) is an important extractant for heavy metal ions. The microscopic structure of TBP/n-octane mixtures as a function of concentration of TBP is examined through atomistic molecular dynamics simulations. A weak association between TBP molecules both in pure TBP as well as in the octane solution is established. In dilute TBP/n-octane solutions, TBP molecules are inhomogen...
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ژورنال
عنوان ژورنال: Molecular Simulation
سال: 2015
ISSN: 0892-7022,1029-0435
DOI: 10.1080/08927022.2015.1089991