Reactive force field molecular dynamics (ReaxFF MD) simulation of coal oxy-fuel combustion

2020 ◽  
Vol 361 ◽  
pp. 337-348 ◽  
Author(s):  
Yu Qiu ◽  
Wenqi Zhong ◽  
Yingjuan Shao ◽  
Aibing Yu
Keyword(s):  
Molecular Dynamics ◽  
Force Field ◽  
Md Simulation ◽  
Fuel Combustion ◽  
Reactive Force ◽  
Reactive Force Field

Molecular simulation study on the flexibility in the interpenetrated metal–organic framework LMOF-201 using reactive force field

2020 ◽  
Vol 8 (32) ◽  
pp. 16385-16391
Author(s):  
Ankit Agrawal ◽  
Mayank Agrawal ◽  
Donguk Suh ◽  
Yunsheng Ma ◽  
Ryotaro Matsuda ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Force Field ◽  
Structural Changes ◽  
Metal Organic Framework ◽  
Reactive Force ◽  
Grand Canonical Monte Carlo ◽  
Reactive Force Field ◽  
Metal Organic ◽  
Dynamics Simulations ◽  
Grand Canonical

The guest-induced structural changes in LMOF-201 were demonstrated by using reactive force field combined with Grand Canonical Monte Carlo and molecular dynamics simulations.

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