All-Atom Molecular Dynamics Study of Water-Dodecane Interface in the Presence of Octanol

Baofu Qiao*, Wei Jiang

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

11 Scopus citations


In this work, classical atomistic molecular dynamics (MD) simulations were performed to investigate the structural properties of octanol at water/dodecane interface. Multiple combinations of simulation conditions and force fields were employed in order to obtain high fidelity interfacial structure. The analysis of noncovalent interactions shows that the convergence of interfacial octanol distribution requires a simulation time scale larger than 100 ns. Finite size effect diminishes with increasing dimension of simulation box both laterally and vertically. In the largest simulated systems with vanishing finite size effect, the additive CHARMM force field shows similar interfacial aggregation behavior with the DRUDE polarizable model. Self-assembly of octanol molecules at water/oil interface is observed, expected to reduce the free energy barrier between water phase and oil phase. This work provides an MD simulation benchmark for structural study of complex liquid/liquid interface with cosurfactant reducing interfacial tension between two immiscible phases.

Original languageEnglish (US)
Pages (from-to)687-693
Number of pages7
JournalJournal of Physical Chemistry C
Issue number1
StatePublished - Jan 11 2018

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films


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