scholarly journals Study of mechanisms for electric field effects on ethanol oxidation via reactive force field molecular dynamics

2019 ◽  
Vol 37 (4) ◽  
pp. 5525-5535 ◽  
Author(s):  
Xi Zhuo Jiang ◽  
Muye Feng ◽  
Weilin Zeng ◽  
Kai H. Luo
Keyword(s):  
Molecular Dynamics ◽  
Electric Field ◽  
Force Field ◽  
Ethanol Oxidation ◽  
Reactive Force ◽  
Reactive Force Field ◽  
Electric Field Effects ◽  
Field Effects

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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