Energy versus free-energy conservation in first-principles molecular dynamics

1992 ◽  
Vol 45 (19) ◽  
pp. 11372-11374 ◽  
Author(s):  
Renata M. Wentzcovitch ◽  
José Luís Martins ◽  
Philip B. Allen
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Energy Conservation ◽  
First Principles ◽  
First Principles Molecular Dynamics

Li deposition and desolvation with electron transfer at a silicon/propylene-carbonate interface: transition-state and free-energy profiles by large-scale first-principles molecular dynamics

2018 ◽  
Vol 20 (17) ◽  
pp. 11586-11591 ◽  
Author(s):  
Tsukuru Ohwaki ◽  
Taisuke Ozaki ◽  
Yukihiro Okuno ◽  
Tamio Ikeshoji ◽  
Hideto Imai ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
First Principles ◽  
Large Scale ◽  
Dynamics Simulation ◽  
Charge Transfer Process ◽  
Energy Profiles ◽  
Process Coupling ◽  
Free Energy Profiles ◽  
First Principles Molecular Dynamics

We report the result of a large-scale first-principles molecular dynamics simulation under different electric biases performed to understand the charge transfer process coupling with lithium deposition and desolvation processes.

scholarly journals Unraveling the mechanism of biomimetic hydrogen fuel production – a first principles molecular dynamics study

2020 ◽  
Vol 22 (19) ◽  
pp. 10447-10454 ◽  
Author(s):  
Rakesh C. Puthenkalathil ◽  
Mihajlo Etinski ◽  
Bernd Ensing
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
First Principles ◽  
Molecular Hydrogen ◽  
Energy Landscape ◽  
Free Energy Landscape ◽  
Hydrogen Fuel ◽  
Fuel Production ◽  
Hydrogenase Enzyme ◽  
First Principles Molecular Dynamics

The Fe2(bdt)(CO)6 [bdt = benzenedithiolato] complex, a synthetic mimic of the [FeFe] hydrogenase enzyme can electrochemically convert protons into molecular hydrogen. The free energy landscape reveals a different mechanism for the biomimetic cycle.

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