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Molecular Dynamics Simulation of the Glass Transition of Ortho-Terphenyl in Bulk and Thin Films

Published online by Cambridge University Press:  01 February 2011

Jayeeta Ghosh
Affiliation:, UC Davis, Chem Eng & Mat Sci, 1 Shields Ave, Davis, CA, 95616, United States
Roland Faller
Affiliation:, UC Davis, Chem Eng & Mat Sci, 1 Shields Ave, Davis, CA, 95616, United States
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The glass transition temperature in thin film depends strongly on film thickness and interaction with the substrate and it is normally a priori not clear which way it deviates from the bulk value. This causes new challenge in the technological advancement of smaller and smaller electronic devices. In this study molecular dynamics simulations of a low-molecular weight organic glass former, ortho-terphenyl, are carried out in bulk and freestanding films. The main motivation is to provide insight into the confinement effect without interface interactions. Based on earlier models of ortho-terphenyl we developed an atomistic model for bulk simulations. The model reproduces the literature data from simulations as well as experiments. After characterizing the bulk model we form a freestanding film. This film gives us the opportunity to study the dynamical heterogeneity near the glass transition by in-plane mobility and reorientation dynamics. We also develop a structurally coarse-grained model for this glass former based on our atomistic model to study bigger system for a longer period of time.

Research Article
Copyright © Materials Research Society 2006

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