The extent of the glass transition from molecular simulation revealing an overcrank effect

F Godey and A Fleury and A Ghoufi and A Soldera, JOURNAL OF COMPUTATIONAL CHEMISTRY, 39, 255-261 (2018).

DOI: 10.1002/jcc.25069

A deep understanding of the transition between rubber and amorphous state characterized by a glass transition temperature, T-g, is still a source of discussions. In this work, we highlight the role of molecular simulation in revealing explicitly this temperature dependent behavior. By reporting the specific volume, the thermal expansion coefficient and the heat capacity versus the temperature, we actually show that the glass transition domain extends to a greater range of temperature, compared with experiments. This significant enlargement width is due to the fast cooling rate, and actually explains the difficulty to locate T-g. This result is the manifestation of an overcranking effect used by high-speed cameras to reveal slow-motion. Accordingly, atomistic simulation offers the significant opportunity to show that the transition from the rubber state to the glass phase should be detailed in terms of the degrees of freedom freeze. (c) 2017 Wiley Periodicals, Inc.

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