Quasi-elastic neutron scattering and molecular dynamics simulation as complementary techniques for studying diffusion in zeolites

2007 ◽  
Vol 102 (1-3) ◽  
pp. 21-50 ◽  
Author(s):  
Hervé Jobic ◽  
Doros N. Theodorou
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Neutron Scattering ◽  
Dynamics Simulation ◽  
Elastic Neutron ◽  
Elastic Neutron Scattering ◽  
Complementary Techniques

Membranes studied using neutron scattering and NMR

1995 ◽  
Vol 73 (11-12) ◽  
pp. 687-696 ◽  
Author(s):  
Myer Bloom ◽  
Thomas M. Bayerl
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
Neutron Scattering ◽  
Spectral Characteristics ◽  
Nmr Relaxation ◽  
Elastic Neutron ◽  
Fluid Membranes ◽  
Dynamical Properties ◽  
Elastic Neutron Scattering ◽  
Complementary Techniques

After reviewing some of the basic measurements that characterize the study of physical properties of matter using neutron scattering and nuclear magnetic resonance (NMR), connections between information obtained in current research on fluid membranes using these two complementary techniques are explored in two major chapters. In the first, the type of information on the structure of fluid membranes obtained from coherent elastic neutron scattering is compared with that from NMR spectral characteristics. Then, the type of information obtained on dynamical properties from NMR relaxation (T1 and T2) measurements is compared with that from quasi-elastic neutron scattering. Examples of such connections are given with an emphasis on relationships between the time and distance scales intrinsic to neutron scattering and NMR.

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.

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