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.

Investigation of Molecular Dynamics of a PTB7:PCBM Polymer Blend with Quasi-Elastic Neutron Scattering

2020 ◽  
Vol 2 (9) ◽  
pp. 3797-3804
Author(s):  
Dominik Schwaiger ◽  
Wiebke Lohstroh ◽  
Peter Müller-Buschbaum
Keyword(s):  
Molecular Dynamics ◽  
Neutron Scattering ◽  
Polymer Blend ◽  
Elastic Neutron ◽  
Elastic Neutron Scattering

Self and Transport Diffusivity of CO2 in the Metal−Organic Framework MIL-47(V) Explored by Quasi-elastic Neutron Scattering Experiments and Molecular Dynamics Simulations

ACS Nano ◽  
2009 ◽  
Vol 4 (1) ◽  
pp. 143-152 ◽  
Author(s):  
Fabrice Salles ◽  
Hervé Jobic ◽  
Thomas Devic ◽  
Philip L. Llewellyn ◽  
Christian Serre ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Neutron Scattering ◽  
Molecular Dynamics Simulations ◽  
Metal Organic Framework ◽  
Elastic Neutron ◽  
Metal Organic ◽  
Transport Diffusivity ◽  
Elastic Neutron Scattering ◽  
Dynamics Simulations ◽  
Organic Framework

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

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

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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