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.

Living Free-Radical Polymerization by Reversible Addition−Fragmentation Chain Transfer:  The RAFT Process

1998 ◽  
Vol 31 (16) ◽  
pp. 5559-5562 ◽  
Author(s):  
John Chiefari ◽  
Y. K. (Bill) Chong ◽  
Frances Ercole ◽  
Julia Krstina ◽  
Justine Jeffery ◽  
...  
Keyword(s):  
Free Radical ◽  
Radical Polymerization ◽  
Chain Transfer ◽  
Free Radical Polymerization ◽  
Reversible Addition ◽  
Living Free Radical Polymerization

scholarly journals A Density Functional Theory Investigation of the Reaction of Water with Ce2O-

2020 ◽  
Author(s):  
Hassan Harb ◽  
Hrant Hratchian
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Function Theory ◽  
Practical Importance ◽  
Density Function Theory ◽  
Catalyst Design ◽  
Reaction Pathways ◽  
Spin States ◽  
Functional Theory ◽  
Energy Science

<div>Cerium suboxide clusters have been shown to react with water to yield H<sub>2</sub>. Since reactions of metal oxides with water are of great fundamental and practical importance in energy science, detailed study of this reaction can provide new key knowledge for future catalyst design. Using density function theory calculations, we identified and report complete reaction pathways for two spin-states of Ce<sub>2</sub>O<sup>–</sup> reacting with H<sub>2</sub>O. Additionally, examining the molecular orbitals of initial and final cerium oxide clusters, we found that metal d electrons facilitate the reduction of water. This work provides new understanding of this reaction and insights to the reactivity enhancements for cerium-doped surfaces.</div>

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