Hydrogen motions and the α-relaxation in glass-forming polymers: Molecular dynamics simulation and quasi-elastic neutron scattering results

Pramana ◽  
2004 ◽  
Vol 63 (1) ◽  
pp. 25-32 ◽  
Author(s):  
J. Colmenero ◽  
A. Arbe ◽  
F. Alvarez ◽  
A. Narros ◽  
D. Richter ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Neutron Scattering ◽  
Dynamics Simulation ◽  
Elastic Neutron ◽  
Glass Forming ◽  
Elastic Neutron Scattering

Na ion dynamics in P2-Nax[Ni1/3Ti2/3]O2: a combination of quasi-elastic neutron scattering and first-principles molecular dynamics study

2020 ◽  
Vol 8 (47) ◽  
pp. 25290-25297
Author(s):  
Qian Chen ◽  
Niina H. Jalarvo ◽  
Wei Lai
Keyword(s):  
Molecular Dynamics ◽  
Neutron Scattering ◽  
First Principles ◽  
Md Simulations ◽  
First Principle ◽  
Ion Dynamics ◽  
Elastic Neutron ◽  
Elastic Neutron Scattering ◽  
First Principles Molecular Dynamics

The Na dynamics in P2-Nax[Ni1/3Ti2/3]O2 were investigated through a combination of QENS experiments and first-principle MD simulations.

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