Quasielastic neutron scattering measurements and ab initio MD-simulations on single ion motions in molten NaF

2016 ◽  
Vol 144 (1) ◽  
pp. 014503 ◽  
Author(s):  
F. Demmel ◽  
S. Mukhopadhyay
Keyword(s):  
Neutron Scattering ◽  
Ab Initio ◽  
Md Simulations ◽  
Scattering Measurements ◽  
Quasielastic Neutron ◽  
Ab Initio Md ◽  
Quasielastic Neutron Scattering

scholarly journals Methanol diffusion in zeolite HY: a combined quasielastic neutron scattering and molecular dynamics simulation study

2016 ◽  
Vol 18 (26) ◽  
pp. 17294-17302 ◽  
Author(s):  
Alexander J. O'Malley ◽  
Victoria García Sakai ◽  
Ian P. Silverwood ◽  
Nikolaos Dimitratos ◽  
Stewart F. Parker ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Neutron Scattering ◽  
Simulation Study ◽  
Md Simulations ◽  
Dynamics Simulation ◽  
Quasielastic Neutron ◽  
Quasielastic Neutron Scattering

The diffusion of methanol in zeolite HY is studied using tandem quasielastic neutron scattering (QENS) experiments and molecular dynamics (MD) simulations at 300–400 K.

Quasielastic neutron scattering measurements of fast process and methyl group dynamics in glassy poly(vinyl acetate)

2006 ◽  
Vol 328 (1-3) ◽  
pp. 53-63 ◽  
Author(s):  
Chuhong Zhang ◽  
Valeria Arrighi ◽  
Simona Gagliardi ◽  
Iain J. McEwen ◽  
Jeerachada Tanchawanich ◽  
...  
Keyword(s):  
Neutron Scattering ◽  
Vinyl Acetate ◽  
Group Dynamics ◽  
Fast Process ◽  
Methyl Group ◽  
Scattering Measurements ◽  
Quasielastic Neutron ◽  
Quasielastic Neutron Scattering ◽  
Methyl Group Dynamics

scholarly journals Molecular dynamics simulations of propane in slit shaped silica nano-pores: direct comparison with quasielastic neutron scattering experiments

2017 ◽  
Vol 19 (48) ◽  
pp. 32320-32332 ◽  
Author(s):  
Siddharth Gautam ◽  
Thu Le ◽  
Alberto Striolo ◽  
David Cole
Keyword(s):  
Molecular Dynamics ◽  
Neutron Scattering ◽  
Molecular Dynamics Simulations ◽  
Pressure Dependence ◽  
Md Simulations ◽  
Quasielastic Neutron ◽  
Quasielastic Neutron Scattering ◽  
Dynamics Simulations

MD simulations reveal the origin of anomalous pressure dependence of propane diffusion in silica mesopores.

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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