Ammonia mobility in chabazite: insight into the diffusion component of the NH3-SCR process

2016 ◽  
Vol 18 (26) ◽  
pp. 17159-17168 ◽  
Author(s):  
Alexander J. O'Malley ◽  
Iain Hitchcock ◽  
Misbah Sarwar ◽  
Ian P. Silverwood ◽  
Sheena Hindocha ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Zeolite Catalysts ◽  
Scr Catalyst ◽  
Nh3 Scr ◽  
Diffusion Component ◽  
Quasielastic Neutron ◽  
Quasielastic Neutron Scattering ◽  
Dynamics Simulations ◽  
Insight Into ◽  
Automotive Emission

To assess the effect of counterion presence on NH3 mobility in commercial automotive emission control zeolite catalysts, NH3 mobility in NH3-SCR catalyst Cu-CHA was compared with H-CHA using quasielastic neutron scattering and molecular dynamics simulations.

scholarly journals Comparing ammonia diffusion in NH3-SCR zeolite catalysts: a quasielastic neutron scattering and molecular dynamics simulation study

2018 ◽  
Vol 20 (17) ◽  
pp. 11976-11986 ◽  
Author(s):  
A. J. O'Malley ◽  
M. Sarwar ◽  
J. Armstrong ◽  
C. R. A. Catlow ◽  
I. P. Silverwood ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Neutron Scattering ◽  
Zeolite Catalysts ◽  
Dynamics Simulation ◽  
Simulation Studies ◽  
Nh3 Scr ◽  
Small Pore ◽  
Quasielastic Neutron ◽  
Quasielastic Neutron Scattering

Neutron scattering and simulation studies reveal important consistencies and differences in ammonia mobility in small pore NH3-SCR zeolite catalysts.

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 Dynamics of ice layers deposited on MgO(001): Quasielastic neutron scattering experiments and molecular dynamics simulations

2001 ◽  
Vol 114 (14) ◽  
pp. 6371-6381 ◽  
Author(s):  
C. Toubin ◽  
S. Picaud ◽  
P. N. M. Hoang ◽  
C. Girardet ◽  
B. Demirdjian ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Neutron Scattering ◽  
Molecular Dynamics Simulations ◽  
Quasielastic Neutron ◽  
Quasielastic Neutron Scattering ◽  
Dynamics Simulations

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.

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