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Role Of Molecular-Reorientation In The Vitrification Of Molecular Liquids - A Monte-Carlo Study Of The Liquid And Glassy States Of 2,2-Dimethylbutane

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dc.contributor.author Chakrabarti, Aparna
dc.contributor.author Yashonath, S
dc.contributor.author Rao, C N R
dc.date.accessioned 2012-12-03T06:45:41Z
dc.date.available 2012-12-03T06:45:41Z
dc.date.issued 1993-10-01
dc.identifier 0167-7322 en_US
dc.identifier.citation Journal of Molecular Liquids 57, 177-193 (1993) en_US
dc.identifier.uri https://libjncir.jncasr.ac.in/xmlui/10572/1161
dc.description Restricted Access en_US
dc.description.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. en_US
dc.description.uri http://dx.doi.org/10.1016/0167-7322(93)80053-X en_US
dc.language.iso en en_US
dc.publisher Elsevier Science BV en_US
dc.rights © 1993 Elsevier Science BV en_US
dc.subject Isopentane Glass en_US
dc.subject Molecular-Reorientation en_US
dc.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 en_US
dc.type Article en_US


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