ReaxFF Reactive Force Field Development and Applications for Molecular Dynamics Simulations of Ammonia Borane Dehydrogenation and Combustion

2010 ◽  
Vol 114 (17) ◽  
pp. 5485-5492 ◽  
Author(s):  
Michael R. Weismiller ◽  
Adri C. T. van Duin ◽  
Jongguen Lee ◽  
Richard A. Yetter
Keyword(s):  
Molecular Dynamics ◽  
Force Field ◽  
Molecular Dynamics Simulations ◽  
Ammonia Borane ◽  
Reactive Force ◽  
Reactive Force Field ◽  
Field Development ◽  
Force Field Development ◽  
Reaxff Reactive Force Field ◽  
Dynamics Simulations

ReaxFF reactive force field for molecular dynamics simulations of liquid Cu and Zr metals

2019 ◽  
Vol 151 (9) ◽  
pp. 094503 ◽  
Author(s):  
H. S. Huang ◽  
L. Q. Ai ◽  
A. C. T. van Duin ◽  
M. Chen ◽  
Y. J. Lü
Keyword(s):  
Molecular Dynamics ◽  
Force Field ◽  
Molecular Dynamics Simulations ◽  
Reactive Force ◽  
Reactive Force Field ◽  
Reaxff Reactive Force Field ◽  
Dynamics Simulations

scholarly journals Surface specificity and mechanistic pathway of de-fluorination of C60F48 on coinage metals

2020 ◽  
Vol 2 (10) ◽  
pp. 4529-4538
Author(s):  
Rogger Palacios-Rivera ◽  
David C. Malaspina ◽  
Nir Tessler ◽  
Olga Solomeshch ◽  
Jordi Faraudo ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Force Field ◽  
Molecular Dynamics Simulations ◽  
Room Temperature ◽  
Reactive Force ◽  
Reactive Force Field ◽  
Mechanistic Pathway ◽  
Coinage Metals ◽  
Reaxff Reactive Force Field ◽  
Dynamics Simulations

Depending on the metal, C60F48 molecules lose all the fluorine atoms and transform to C60 at room temperature. Molecular dynamics simulations with ReaxFF reactive force field provide a detailed mechanistic picture of the surface-induced de-fluorination.

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