Electrostatic potential gap at the interface between triethylamine and water phases studied by molecular dynamics simulation

Shinji Kajimoto, Noriyuki Yoshii, Jonathan Hobley, Hiroshi Fukumura, Susumu Okazaki

Research output: Contribution to journalArticlepeer-review

10 Citations (Scopus)

Abstract

Molecular dynamics calculations were carried out in order to investigate the interfacial properties of the two-phase coexistence state of the triethylamine (TEA) and water mixture, which is known to have a lower critical soluble temperature. Two kinds of initial configuration were adopted. One was a two-phase coexistence state and the other was a random mixed state of TEA and water molecules. After an equilibration calculation of several nanoseconds, the density profiles converged to the same equilibrated two-phase coexistence state. In the equilibrated state, anisotropic orientations were observed for both molecules, which makes an electrostatic potential gap between these phases.

Original languageEnglish
Pages (from-to)70-74
Number of pages5
JournalChemical Physics Letters
Volume448
Issue number1-3
DOIs
Publication statusPublished - 2007 Nov 5

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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