Abstract:
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 trans1,4polysoprene. It is reasonable that choosing 20 repeating units of the polymer to calculate the glass trasition temperature for GuattaPercha. Then, MD simulation was performed to calculate the relationship between specific volume and temperature of trans1,4polysoprene. Results show that the MD simulation method can forecast Tg of GuattaPercha 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.