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

doi:10.1016/j.cplett.2007.09.077

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 journal › Article › peer-review

11 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 language	English
Pages (from-to)	70-74
Number of pages	5
Journal	Chemical Physics Letters
Volume	448
Issue number	1-3
DOIs	https://doi.org/10.1016/j.cplett.2007.09.077
Publication status	Published - 2007 Nov 5

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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10.1016/j.cplett.2007.09.077

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

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.",

author = "Shinji Kajimoto and Noriyuki Yoshii and Jonathan Hobley and Hiroshi Fukumura and Susumu Okazaki",

note = "Funding Information: This work has been done as a part of the Next Generation Super Computing Project, Nanoscience Program, MEXT, Japan. This work has been partly supported by the MEXT (16072203, 17105001 and 18066020). The Authors also thank Okazaki Research Center for Computational Science, National Institute of Natural Sciences for the use of supercomputers.",

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T1 - Electrostatic potential gap at the interface between triethylamine and water phases studied by molecular dynamics simulation

AU - Kajimoto, Shinji

AU - Yoshii, Noriyuki

AU - Hobley, Jonathan

AU - Fukumura, Hiroshi

AU - Okazaki, Susumu

N1 - Funding Information: This work has been done as a part of the Next Generation Super Computing Project, Nanoscience Program, MEXT, Japan. This work has been partly supported by the MEXT (16072203, 17105001 and 18066020). The Authors also thank Okazaki Research Center for Computational Science, National Institute of Natural Sciences for the use of supercomputers.

PY - 2007/11/5

Y1 - 2007/11/5

N2 - 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.

AB - 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.

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

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