Effect of temperature on the diffusion mechanism of xylene isomers in a FAU zeolite: a molecular dynamics study

Abstract

The diffusion of o-, m-, and p-xylene in a FAU zeolite at 300–900 K was investigated using molecular dynamics simulations. Calculated self-diffusion coefficients of xylene isomers showed that the mobility of p-xylene was the fastest, m-xylene the second fastest, and o-xylene the slowest in the FAU zeolite at the same temperature. The diffusion activation energy of o-xylene, m-xylene and p-xylene was, respectively, determined to be 9.04, 7.45 and 6.44 kJ mol⁻¹ within the temperature range of 400 to 900 K, while to be 14.12, 13.59 and 15.47 kJ mol⁻¹ within the temperature range of 300 to 400 K. Xylene density profiles and orientational analysis suggested that this can be attributed to the xylene molecules that diffuse in the FAU zeolite by two different mechanisms at high and low temperatures. The behavior of motion for xylene in the FAU zeolite exhibits a “fluid-like” mode at high temperatures and exhibits a “jump-like” mode at low temperatures.