H Motion in Pd and Nb: A Molecular-Dynamics Study

1992 ◽  
Vol 291 ◽  
Author(s):  
Yinggang Li ◽  
Göran Wahnström
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Detailed Comparison ◽  
Scattering Data ◽  
Many Body ◽  
Different Temperatures ◽  
Quasielastic Neutron ◽  
Nonadiabatic Effects ◽  
Quasielastic Neutron Scattering ◽  
Dynamics Simulations

ABSTRACTBased on realistic many-body potentials molecular-dynamics simulations are carried out for PdH0.03 and NbH0.02. The H motion is investigated at two different temperatures, T = 300 and 600K, paying attention to the vibrational and diffusive motion. We find that the motion of H in Nb, a bcc metal, is more complicated than in Pd, a fee metal, and the differences are discussed. When detailed comparison is made with quasielastic neutron scattering data for H in Pd at 600K, we argue that in order to characterize the diffusion correctly, one has to include nonadiabatic effects.

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 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,...

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.

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