Molecular Simulation of the Glass Transition Temperature for GuattaPercha

Measurement of glass transition temperature (Tg) change was carried out using the MD simulation. First, MD dynamics was performed to find the relationship between computed solubility parameters and repeating unit of trans1,4polysoprene. It is reasonable that choosing 20 repeating units of the polymer to calculate the glass trasition temperature for GuattaPercha. Then, MD simulation was performed to calculate the relationship between specific volume and temperature of trans1,4polysoprene. Results show that the MD simulation method can forecast Tg of GuattaPercha because the simulation result of Tg which is 210 K is almost compatible with the DSC experimental result of Tg which is 203 K in the range of allowable error.