scholarly journals Effects of water on the stochastic motions of propane confined in MCM-41-S pores

2019 ◽  
Vol 21 (45) ◽  
pp. 25035-25046 ◽  
Author(s):  
Siddharth Gautam ◽  
Tran Thi Bao Le ◽  
Gernot Rother ◽  
Niina Jalarvo ◽  
Tingting Liu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Neutron Scattering ◽  
Molecular Dynamics Simulations ◽  
Elastic Neutron ◽  
Structure And Dynamics ◽  
Cylindrical Pores ◽  
Elastic Neutron Scattering ◽  
Dynamics Simulations ◽  
Mcm 41

Quasi-elastic neutron scattering (QENS) and molecular dynamics simulations (MDS) reveal the effects of water on the structure and dynamics of propane confined in 1.5 nm wide cylindrical pores of MCM-41-S.

Molecular dynamics simulations of longer n-alkanes in silicalite: state-of-the-art models achieving close agreement with experiment

2015 ◽  
Vol 17 (3) ◽  
pp. 1943-1948 ◽  
Author(s):  
A. J. O'Malley ◽  
C. R. A. Catlow
Keyword(s):  
Molecular Dynamics ◽  
Neutron Scattering ◽  
Molecular Dynamics Simulations ◽  
Diffusion Coefficients ◽  
Close Agreement ◽  
State Of The Art ◽  
Elastic Neutron ◽  
Temperature Range ◽  
Elastic Neutron Scattering ◽  
Dynamics Simulations

The diffusion of longer n-alkanes (n-C8–n-C16) in silicalite was studied using molecular dynamics simulations in the temperature range of 300–400 K. A close agreement is found with previous quasi-elastic neutron scattering studies for both calculated diffusion coefficients and activation energies.

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