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

研究成果: Article同行評審

10 引文 斯高帕斯(Scopus)

摘要

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.

原文English
頁(從 - 到)70-74
頁數5
期刊Chemical Physics Letters
448
發行號1-3
DOIs
出版狀態Published - 2007 十一月 5

All Science Journal Classification (ASJC) codes

  • 物理與天文學 (全部)
  • 物理與理論化學

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