Canonical Monte Carlo simulations of the fluctuating-charge molecular water between charged surfaces

Kun Lin Yang; Sotira Yiacoumi; Costas Tsouris

doi:10.1063/1.1480858

Canonical Monte Carlo simulations of the fluctuating-charge molecular water between charged surfaces

Kun Lin Yang, Sotira Yiacoumi, Costas Tsouris

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Abstract

A study of the arrangement of water molecules between charged surfaces was presented using Monte Carlo simulations. The molecular water used the fluctuating charge (FQ) and four- point transferable intermolecular potential (TIP4P), thereby constituting the water model TIP4P-FQ. The results showed that the orientation of water molecules was similar to previous findings, with the oxygen atoms pointing to the positively charged surface (oxygen-down) and the hydrogen atom pointing to the negatively charged surface (oxygen-up).

Original language	English
Pages (from-to)	337-345
Number of pages	9
Journal	Journal of Chemical Physics
Volume	117
Issue number	1
DOIs	https://doi.org/10.1063/1.1480858
State	Published - Jul 1 2002

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abstract = "A study of the arrangement of water molecules between charged surfaces was presented using Monte Carlo simulations. The molecular water used the fluctuating charge (FQ) and four- point transferable intermolecular potential (TIP4P), thereby constituting the water model TIP4P-FQ. The results showed that the orientation of water molecules was similar to previous findings, with the oxygen atoms pointing to the positively charged surface (oxygen-down) and the hydrogen atom pointing to the negatively charged surface (oxygen-up).",

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AU - Yiacoumi, Sotira

AU - Tsouris, Costas

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N2 - A study of the arrangement of water molecules between charged surfaces was presented using Monte Carlo simulations. The molecular water used the fluctuating charge (FQ) and four- point transferable intermolecular potential (TIP4P), thereby constituting the water model TIP4P-FQ. The results showed that the orientation of water molecules was similar to previous findings, with the oxygen atoms pointing to the positively charged surface (oxygen-down) and the hydrogen atom pointing to the negatively charged surface (oxygen-up).

AB - A study of the arrangement of water molecules between charged surfaces was presented using Monte Carlo simulations. The molecular water used the fluctuating charge (FQ) and four- point transferable intermolecular potential (TIP4P), thereby constituting the water model TIP4P-FQ. The results showed that the orientation of water molecules was similar to previous findings, with the oxygen atoms pointing to the positively charged surface (oxygen-down) and the hydrogen atom pointing to the negatively charged surface (oxygen-up).

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Canonical Monte Carlo simulations of the fluctuating-charge molecular water between charged surfaces

Abstract

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