Welcome To Support Community

Materials Studio

Advanced Search
Ask Search:
MartinezMartinez 

Glass transition temperature with mesocite

Hi everyone
Does anyone has tryed to calculate the glass transition temperature using Mesocite for polymers?.
I have tryed calculating Tg using a modified version of the script by Stephen Todd without any success.
 would appreciate any comments on this matter.
best regards
Jason DeJoannisJason DeJoannis
Hi Martinez,

Most of the work on polymer Tg I have seen has used atomistic modeling. Mesoscale models are usually applied to generic polymers to understand more universal aspects.

To check what has been done, I went to our website http://references.accelrys.com. There were a couple of interesting studies in the list. 

There are a couple of papers by Lyulin that look at the effects of crosslinking, confinement and carbon nanotubes on the Tg.  These appear to be for generic polymers and they use CGMD.
http://onlinelibrary.wiley.com/doi/10.1002/pc.23413/full
http://onlinelibrary.wiley.com/doi/10.1002/mats.201600041/full
 
More interesting from the point of view of studying the effect of chemical structure of the repeat unit on Tg, is the paper by Luo & Jiang that uses the DPD model. They studied Tg as a function of weight ratio of PEO/PVC blends.
http://www.sciencedirect.com/science/article/pii/S0032386109010040?via%3Dihub

Best regards,
Jason