scholarly journals Stoichiometric Tuning of Lattice Flexibility and Na Diffusion in NaAlSiO4: Quasielastic Neutron Scattering Experiment and Ab-initio Molecular Dynamics Simulations

2021 ◽  
Author(s):  
Mayanak K. Gupta ◽  
Ranjan Mittal ◽  
Sajan Kumar ◽  
Baltej Singh Gill ◽  
Niina H. Jalarvo ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Neutron Scattering ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Ab Initio Molecular Dynamics ◽  
Scattering Experiment ◽  
Neutron Scattering Experiment ◽  
Quasielastic Neutron ◽  
Quasielastic Neutron Scattering ◽  
Dynamics Simulations

We have performed quasielastic neutron scattering (QENS) experiments up to 1243 K and ab-initio molecular dynamics (AIMD) simulations to investigate the Na diffusion in various phases of NaAlSiO4 (NASO), namely,...

Investigation of the dynamics of aqueous proline solutions using neutron scattering and molecular dynamics simulations

2017 ◽  
Vol 19 (40) ◽  
pp. 27739-27754 ◽  
Author(s):  
Paula Malo de Molina ◽  
Fernando Alvarez ◽  
Bernhard Frick ◽  
Andrew Wildes ◽  
Arantxa Arbe ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solutions ◽  
Neutron Scattering ◽  
Molecular Dynamics Simulations ◽  
Quasielastic Neutron ◽  
Quasielastic Neutron Scattering ◽  
Dynamics Simulations

Quasielastic neutron scattering techniques complemented with molecular dynamics simulations provide new insights into the component dynamics in proline aqueous solutions.

scholarly journals Dynamics of ice layers deposited on MgO(001): Quasielastic neutron scattering experiments and molecular dynamics simulations

2001 ◽  
Vol 114 (14) ◽  
pp. 6371-6381 ◽  
Author(s):  
C. Toubin ◽  
S. Picaud ◽  
P. N. M. Hoang ◽  
C. Girardet ◽  
B. Demirdjian ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Neutron Scattering ◽  
Molecular Dynamics Simulations ◽  
Quasielastic Neutron ◽  
Quasielastic Neutron Scattering ◽  
Dynamics Simulations
Sign in / Sign up

Export Citation Format

Share Document