scholarly journals Development of ReaxFF Reactive Force Field for Aqueous Iron–Sulfur Clusters with Applications to Stability and Reactivity in Water

2021 ◽  
Author(s):  
Evgeny Moerman ◽  
David Furman ◽  
David J. Wales
Keyword(s):  
Force Field ◽  
Reactive Force ◽  
Reactive Force Field ◽  
Iron Sulfur Clusters ◽  
Iron Sulfur ◽  
Reaxff Reactive Force Field

Modification of the short-range repulsive interactions in the ReaxFF reactive force field for Fe-Ni-Al alloy

2021 ◽  
Author(s):  
Huaqiang Chen ◽  
Lin Lang ◽  
Shuaiyu Yi ◽  
Jinlong Du ◽  
Guangdong Liu ◽  
...  
Keyword(s):  
Force Field ◽  
Short Range ◽  
Al Alloy ◽  
Reactive Force ◽  
Reactive Force Field ◽  
Repulsive Interactions ◽  
Reaxff Reactive Force Field

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

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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