Molecular dynamics simulation ofn‐nonadecane in urea inclusion compound. I. Comparison with quasielastic neutron scattering experiment

1996 ◽  
Vol 105 (4) ◽  
pp. 1516-1528 ◽  
Author(s):  
Marc Souaille ◽  
François Guillaume ◽  
Jeremy C. Smith
Keyword(s):  
Molecular Dynamics ◽  
Inclusion Compound ◽  
Dynamics Simulation ◽  
Compound I ◽  
Scattering Experiment ◽  
Neutron Scattering Experiment ◽  
Quasielastic Neutron ◽  
Urea Inclusion Compound ◽  
Quasielastic Neutron Scattering ◽  
Urea Inclusion

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 behaviour of phenol in zeolite Beta catalysts as a function of acid site presence: a quasielastic neutron scattering and molecular dynamics simulation study

2019 ◽  
Vol 9 (23) ◽  
pp. 6700-6713 ◽  
Author(s):  
Carlos Hernandez-Tamargo ◽  
Alexander O'Malley ◽  
Ian P. Silverwood ◽  
Nora H. de Leeuw
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Simulation Study ◽  
Acid Site ◽  
Dynamic Behaviour ◽  
Acid Sites ◽  
Zeolite Beta ◽  
Dynamics Simulation ◽  
Quasielastic Neutron ◽  
Quasielastic Neutron Scattering

The dynamic behaviour of phenol in zeolite Beta is strongly influenced by the presence of Brønsted acid sites.

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.

Molecular dynamics of cyclohexane guest molecules in the cyclohexane/thiourea inclusion compound: an incoherent quasielastic neutron scattering investigation

1998 ◽  
Vol 93 (4) ◽  
pp. 545-554 ◽  
Author(s):  
KENNETH D. M. HARRIS ◽  
ABIL E. ALIEV ◽  
PASCALE GIRARD ◽  
MATTHEW J. JONES ◽  
FRANCOIS GUILLAUME ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Neutron Scattering ◽  
Inclusion Compound ◽  
Guest Molecules ◽  
Quasielastic Neutron ◽  
Quasielastic Neutron Scattering
Sign in / Sign up

Export Citation Format

Share Document