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

Kun Lin Yang, Sotira Yiacoumi, Costas Tsouris

Research output: Contribution to journalArticlepeer-review

32 Scopus citations

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 languageEnglish
Pages (from-to)337-345
Number of pages9
JournalJournal of Chemical Physics
Volume117
Issue number1
DOIs
StatePublished - Jul 1 2002

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