"Caging" dynamics of a strong glass former

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

By means of molecular dynamics simulation, we study "caging" in dynamics of a strong glass former [boron oxide] by developing a method to calculate the cage size and residence time of each individual atom as it moves from cage to cage. In addition to the average cage size and average first cage escape time, this method provides their distributions. The average cage size and cage size distribution of boron and oxygen atoms are different, resulting from their different extents of connectivity. The cage size distribution shows a short-distance tail resulting from atoms in boroxol rings. Boron and oxygen atoms share the same first cage escape time distribution. A long-time tail is evident in the first cage escape time distribution, again resulting from the rings. The peak in the first cage escape time distribution coincides with the maximum of the non-Gaussian parameter, directly supporting the idea that dynamic heterogeneity is most significant as atoms escape their cages.

Original languageEnglish (US)
Title of host publication05AIChE: 2005 AIChE Annual Meeting and Fall Showcase, Conference Proceedings
Pages1643
Number of pages1
StatePublished - 2005
Event05AIChE: 2005 AIChE Annual Meeting and Fall Showcase - Cincinnati, OH, United States
Duration: Oct 30 2005Nov 4 2005

Other

Other05AIChE: 2005 AIChE Annual Meeting and Fall Showcase
CountryUnited States
CityCincinnati, OH
Period10/30/0511/4/05

Fingerprint

Glass
Atoms
Boron
Oxygen
Molecular dynamics
Oxides
Computer simulation

All Science Journal Classification (ASJC) codes

  • Engineering(all)

Cite this

Xu, S., & Maranas, J. K. (2005). "Caging" dynamics of a strong glass former. In 05AIChE: 2005 AIChE Annual Meeting and Fall Showcase, Conference Proceedings (pp. 1643)
Xu, Shi ; Maranas, Janna Kay. / "Caging" dynamics of a strong glass former. 05AIChE: 2005 AIChE Annual Meeting and Fall Showcase, Conference Proceedings. 2005. pp. 1643
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Xu, S & Maranas, JK 2005, "Caging" dynamics of a strong glass former. in 05AIChE: 2005 AIChE Annual Meeting and Fall Showcase, Conference Proceedings. pp. 1643, 05AIChE: 2005 AIChE Annual Meeting and Fall Showcase, Cincinnati, OH, United States, 10/30/05.

"Caging" dynamics of a strong glass former. / Xu, Shi; Maranas, Janna Kay.

05AIChE: 2005 AIChE Annual Meeting and Fall Showcase, Conference Proceedings. 2005. p. 1643.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

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Xu S, Maranas JK. "Caging" dynamics of a strong glass former. In 05AIChE: 2005 AIChE Annual Meeting and Fall Showcase, Conference Proceedings. 2005. p. 1643