Ab Initio Molecular Dynamics Simulation of Vibrational Energy Relaxation at the Solid/Liquid Interface

2021 ◽  
pp. 87-99
Author(s):  
Dominika Lesnicki ◽  
Marialore Sulpizi
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Vibrational Energy ◽  
Liquid Interface ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics ◽  
Vibrational Energy Relaxation ◽  
Solid Liquid Interface ◽  
Solid Liquid

scholarly journals Molecular dynamics simulation of the solid-liquid interface migration in terbium

2018 ◽  
Vol 148 (21) ◽  
pp. 214705 ◽  
Author(s):  
M. I. Mendelev ◽  
F. Zhang ◽  
H. Song ◽  
Y. Sun ◽  
C. Z. Wang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Liquid Interface ◽  
Dynamics Simulation ◽  
Interface Migration ◽  
Solid Liquid Interface ◽  
Solid Liquid

Ab initio molecular dynamics simulation of vibrational energy redistribution of selective excitation of C–H stretching vibrations for solid nitromethane

2019 ◽  
Vol 21 (37) ◽  
pp. 20822-20828 ◽  
Author(s):  
Meilin Lu ◽  
Zhaoyang Zheng ◽  
Gangbei Zhu ◽  
Guoyang Yu ◽  
Yunfei Song ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Vibrational Energy ◽  
Selective Excitation ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics ◽  
Energy Redistribution ◽  
Internal Mechanism ◽  
Stretching Vibrations

Vibrational energy redistribution after selective excitation in nitromethane was simulated by ab initio molecular dynamics which could be directly compared with the 3D IR-Raman spectra, and provide more information of the internal mechanism.

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