Rotation dynamics of 2-methyl butane and n-pentane in MCM-22 zeolite: A moleculare dynamics simulation study Vrije Universiteit Brussel
Molecular dynamics (MD) simulations have been performed to investigate the rotational diffusive motion for 2-methyl butane (2-MeC4) and n-pentane (n-C5) in the cages of MCM-22 zeolite from 200–340 K. The rotation intermediate scattering function IR (Q,t) for 2-MeC4 and n-C5 confined in the supercages of MCM-22 was calculated. The dynamic scattering functions Sinc(Q,ω) obtained via Fourier transformation of this intermediate scattering function ...