Modified Nosé–Hoover thermostat for solid state for constant temperature molecular dynamics simulation

2011 ◽  
Vol 230 (16) ◽  
pp. 6354-6366 ◽  
Author(s):  
Wen-Hwa Chen ◽  
Chun-Hung Wu ◽  
Hsien-Chie Cheng
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Solid State ◽  
Constant Temperature ◽  
Dynamics Simulation

scholarly journals Molecular dynamics simulation of soot formation during diesel combustion with oxygenated fuel addition

2020 ◽  
Vol 22 (36) ◽  
pp. 20829-20836
Author(s):  
Cheng Chen ◽  
Xi Jiang
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Constant Temperature ◽  
Soot Formation ◽  
Dynamics Simulation ◽  
Diesel Combustion ◽  
Oxygenated Additives ◽  
Oxygenated Fuel

The morphology of nascent soot and the effect of oxygenated additives on sooting mitigation at a constant temperature of 3000 K.

Collective Dynamics of Molecular Rotors in Periodic Mesoporous Organosilica: A combined Solid-State 2H-NMR and Molecular Dynamics Simulation Study.

2021 ◽  
Author(s):  
Antonio De Nicola ◽  
Andrea Correa ◽  
Silvia Bracco ◽  
Jacopo Perego ◽  
Piero Sozzani ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Solid State ◽  
Simulation Study ◽  
Dynamics Simulation ◽  
Molecular Rotors ◽  
2H Nmr ◽  
Periodic Mesoporous Organosilica ◽  
Collective Dynamics ◽  
Mesoporous Organosilica

Molecular rotors offer a platform to realize controlled dynamics and modulate functions of solids. Motional mechanisms in arrays of rotors have not been explored in depth. Crystal-like porous organosilicas, comprising...

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