scholarly journals Hydration and Ion Pairing in Aqueous Mg2+ and Zn2+ Solutions: Force-Field Description Aided by Neutron Scattering Experiments and Ab Initio Molecular Dynamics Simulations

2017 ◽  
Vol 122 (13) ◽  
pp. 3296-3306 ◽  
Author(s):  
Elise Duboué-Dijon ◽  
Philip E. Mason ◽  
Henry E. Fischer ◽  
Pavel Jungwirth
Keyword(s):  
Molecular Dynamics ◽  
Force Field ◽  
Neutron Scattering ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Ion Pairing ◽  
Ab Initio Molecular Dynamics ◽  
Dynamics Simulations

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,...

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