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Title: Role Of Molecular-Reorientation In The Vitrification Of Molecular Liquids - A Monte-Carlo Study Of The Liquid And Glassy States Of 2,2-Dimethylbutane
Authors: Chakrabarti, Aparna
Yashonath, S
Rao, C N R
Keywords: Isopentane Glass
Issue Date: 1-Oct-1993
Publisher: Elsevier Science BV
Citation: Journal of Molecular Liquids 57, 177-193 (1993)
Abstract: The liquid and the glassy phases of 2,2-dimethylbutane have been investigated by isothermal isobaric ensemble Monte Carlo simulation. Thermodynamic properties and radial distribution functions for both the liquid and the glass have been obtained. The radial distribution functions have been classified into three types based on the accessibility of the group. It has been shown that the structure of the liquid and the glass can be understood in terms of the above classification of the radial distribution functions. Molecular reorientation plays an important role in the structural rearrangement accompanying glass formation. As much as 36% of the contribution to the increase in the intermolecular interaction energy on vitrification is due to the reorientation of the neighbouring pairs of molecules. The observed changes in the dimerisation energy and the bonding energy distribution function are consistent with the observed structural changes.
Description: Restricted Access
Other Identifiers: 0167-7322
Appears in Collections:Research Papers (Prof. C.N.R. Rao)

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