Glass Transition Temperature
Description
This function calculates the glass transition temperature of a simulation cell filled with a polymer melt. The simulation must contain an appropriate temperature ramp. We recommend selecting a temperature ramp that spans a sufficiently broad range to ensure inclusion of the temperature of interest. Additionally, the cooling rate should not exceed 20 K/ns.
The glass transition temperature is calculated in two ways:
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As the center of the hyperbolic function obtained by fitting the density vs. temperature data from the simulation.
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As the intersection point of the tangents at low and high temperatures of the same hyperbolic fit described in 1.
Both values are returned as output. It is the user’s responsibility to ensure that the two values are consistent. If they are not, the temperature ramp used may be insufficient to accurately estimate the glass transition temperature.