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

摘要: Abstract Quasi-elastic neutron scattering (QENS) and molecular dynamics (MD) simulations have enabled the quantitative study of motion in pure mixed fluids sorbed zeolites over length scales 0.1–100 nm time 10 fs–100 ns. After an introduction to statistical mechanics diffusion, this review describes principles practice time-of-flight (TOF), backscattering (BS), spin-echo (NSE) measurements, as well methods analyze results. A brief overview MD is provided, with emphasis on how calculate QENS observables detect signatures local anisotropic translational within inhomogeneous periodic force field zeolite crystals. Illustrations what can be learned from combined application simulation are provided recent work specific systems problems: self-diffusion n-alkanes up C16 MFI zeolites, methane co-adsorbed n-butane silicalite-1, transport diffusion N2 CO2 silicalite-1.