Application of the ReaxFF Reactive Force Field to Reactive Dynamics of Hydrocarbon Chemisorption and Decomposition

2010 ◽  
Vol 114 (12) ◽  
pp. 5675-5685 ◽  
Author(s):  
Jonathan E. Mueller ◽  
Adri C. T. van Duin ◽  
William A. Goddard
Keyword(s):  
Force Field ◽  
Reactive Force ◽  
Reactive Force Field ◽  
Reaxff Reactive Force Field ◽  
Reactive Dynamics

Thermal Decomposition of Hydrazines from Reactive Dynamics Using the ReaxFF Reactive Force Field

2009 ◽  
Vol 113 (31) ◽  
pp. 10770-10778 ◽  
Author(s):  
Luzheng Zhang ◽  
Adri C. T. van Duin ◽  
Sergey V. Zybin ◽  
William A. Goddard III
Keyword(s):  
Thermal Decomposition ◽  
Force Field ◽  
Reactive Force ◽  
Reactive Force Field ◽  
Reaxff Reactive Force Field ◽  
Reactive Dynamics

Study of the pyrolysis of coals of different rank using the ReaxFF reactive force field

2019 ◽  
Vol 25 (6) ◽  
Author(s):  
Longzhen Guo ◽  
Zhijun Zhou ◽  
Liping Chen ◽  
Shiquan Shan ◽  
Zhihua Wang
Keyword(s):  
Force Field ◽  
Reactive Force ◽  
Reactive Force Field ◽  
Reaxff Reactive Force Field
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