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.

Diffusion of Propane in Zeolite NaY: A Molecular Dynamics and Quasi-Elastic Neutron Scattering Study

2003 ◽  
Vol 107 (2) ◽  
pp. 527-533 ◽  
Author(s):  
Ahmed Sayeed ◽  
S. Mitra ◽  
A. V. Anil Kumar ◽  
R. Mukhopadhyay ◽  
S. Yashonath ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Neutron Scattering ◽  
Elastic Neutron ◽  
Zeolite Nay ◽  
Scattering Study ◽  
Elastic Neutron Scattering ◽  
Neutron Scattering Study

On the relaxation dynamics in active pharmaceutical ingredients: solid-state 1H NMR, quasi-elastic neutron scattering and periodic DFT study of acebutolol hydrochloride

RSC Advances ◽  
2015 ◽  
Vol 5 (71) ◽  
pp. 57502-57514 ◽  
Author(s):  
A. Pajzderska ◽  
K. Drużbicki ◽  
A. Kiwilsza ◽  
M. A. Gonzalez ◽  
M. Jarek ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Solid State ◽  
Dft Calculations ◽  
Neutron Scattering ◽  
Active Pharmaceutical Ingredients ◽  
Relaxation Dynamics ◽  
Elastic Neutron ◽  
Pharmaceutical Ingredients ◽  
Elastic Neutron Scattering ◽  
Periodic Dft

Molecular dynamics of acebutolol hydrochloride was thoroughly explored by combining QENS and NMR experiments with solid-state DFT calculations.

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