Polarization interactions and boroxol ring formation in boron oxide: A molecular dynamics study

Janna K. Maranas, Yingzi Chen, Dorothea K. Stillinger, Frank H. Stillinger

Research output: Contribution to journalArticlepeer-review

30 Scopus citations

Abstract

A molecular dynamics (MD) simulation was performed to study the structure of vitreous boron oxide. A polarization model was adapted to stabilize such structure for boron-oxygen interactions. The results showed that two factors are relevant to boroxol ring formation in simulations of boron oxide and the appropriate manipulation of temperature history.

Original languageEnglish (US)
Pages (from-to)6578-6589
Number of pages12
JournalJournal of Chemical Physics
Volume115
Issue number14
DOIs
StatePublished - Oct 8 2001

All Science Journal Classification (ASJC) codes

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

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