A Density Functional Theory Study of Secondary Reactions in n -Butyl Acrylate Free Radical Polymerization

2013 ◽  
Vol 22 (2) ◽  
pp. 127-135 ◽  
Author(s):  
Danilo Cuccato ◽  
Evangelos Mavroudakis ◽  
Marco Dossi ◽  
Davide Moscatelli
Keyword(s):  
Density Functional Theory ◽  
Free Radical ◽  
Radical Polymerization ◽  
Butyl Acrylate ◽  
Density Functional ◽  
Free Radical Polymerization ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Secondary Reactions

Accurate density functional theory (DFT) protocol for screening and designing chain transfer and branching agents for LDPE systems

2018 ◽  
Vol 3 (1) ◽  
pp. 228-242 ◽  
Author(s):  
Ivan Konstantinov ◽  
Sean Ewart ◽  
Hayley Brown ◽  
Christopher Eddy ◽  
Jonathan Mendenhall ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Free Radical ◽  
Radical Polymerization ◽  
Density Functional ◽  
Chain Transfer ◽  
Free Radical Polymerization ◽  
Reaction Pathways ◽  
Functional Theory

This work emphasizes the importance of considering multiple reaction pathways when estimating the rate parameters for free radical polymerization using DFT.

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