Structural investigation of a water/n-heptane interface: A molecular dynamics study
Andreas J Riedleder, Sandra E Kentish, Jilska M Perera, Geoff W Stevens
SOLVENT EXTRACTION AND ION EXCHANGE | TAYLOR & FRANCIS INC | Published : 2007
Molecular dynamic simulation techniques have been used to study the equilibrium configuration of a water/n-heptane interface. The simulations were carried out using a readily available commercial software package, with Ewald sums to estimate the long-range interactions. The effect of the interface on the molecular structure of n-heptane was investigated and the interfacial width estimated from interfacial density profiles. Interfacial tension was evaluated using both the well-established pressure tensor method as well as the more novel capillary wave theory. The results provide the basis for further study of aqueous/organic interfaces relevant to solvent extraction processes.