I am trying to find methods for theoretical calculation of enthalpy of formation of Polymers. till now I have found the oligomeric method (Gaussian) which uses the extrapolation of results from subtracting to polymer units with N and N-1 no. of monomer groups. Other method is using PBC (Gaussian) which does not take into account the terminal hydroxy groups of the polymer such as HTPB. Last method is the additive method. Is there a reliable method to perform this kind of calculations?
Also, how one can calculate the solid phase enthalpy of formation of polymer?
Dear Shweta Bhagat, this is a very broad area. The most reliable approaches are those based on thermodynamic treatment, since it is possible to chack the outputs using conventional experimental techniques. Please check the following documents. My Regards
https://doi.org/10.1021/jp076975o
https://doi.org/10.1016/S0040-6031(97)00066-X
https://link.springer.com/article/10.1007/s002890050457
https://doi.org/10.1080/15583726908545927
https://doi.org/10.1002/pol.1963.100010614
Dear Shweta Bhagat, this is a very broad area. The most reliable approaches are those based on thermodynamic treatment, since it is possible to chack the outputs using conventional experimental techniques. Please check the following documents. My Regards
https://doi.org/10.1021/jp076975o
https://doi.org/10.1016/S0040-6031(97)00066-X
https://link.springer.com/article/10.1007/s002890050457
https://doi.org/10.1080/15583726908545927
https://doi.org/10.1002/pol.1963.100010614
I worked with gaussian method long back. It was quite workable and was reliable
https://www.nature.com/nchem/journal/v1/n7/abs/nchem.347.html
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