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

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

doi:10.1063/1.1401817

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

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

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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 language	English (US)
Pages (from-to)	6578-6589
Number of pages	12
Journal	Journal of Chemical Physics
Volume	115
Issue number	14
DOIs	https://doi.org/10.1063/1.1401817
State	Published - Oct 8 2001

All Science Journal Classification (ASJC) codes

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1063/1.1401817

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title = "Polarization interactions and boroxol ring formation in boron oxide: A molecular dynamics study",

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.",

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AU - Maranas, Janna K.

AU - Chen, Yingzi

AU - Stillinger, Dorothea K.

AU - Stillinger, Frank H.

PY - 2001/10/8

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AB - 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.

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JO - Journal of Chemical Physics

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

Abstract

All Science Journal Classification (ASJC) codes

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