Computer simulations are used to simulate the adsorption isotherms of methane, ethane, and propane in the zeolite silicalite. Various zeolite-alkane models have been tested via a comparison with experimental heats of adsorption and Henry coefficients. These tests are used to improve the existing models. It is shown that the calculated adsorption isotherms agree well with the available experimen...

The Kirkendall effect was utilized to synthesize mesoporous silicalite-1 zeolite nanocrystals without the involvement of additional templates. The mesopore size as well as the particle size can be easily controlled by nanoscale Kirkendall growth via significantly reducing the amount of water or tetrapropylammonium hydroxide, which were used in large quantities in conventional methods. The Kirke...

We have developed a new grand canonical molecular dynamics (GCMD) algorithm to study microwave (MW) heating effects on competitive mixture sorption and have applied the method to methanol and benzene in silicalite zeolite. The new algorithm combines MW-driven molecular dynamics with grand canonical Monte Carlo (GCMC), the latter modeling adsorption/desorption processes. We established the valid...

Silicalite-1 core/Al-ZSM-5 shell zeolite crystals were prepared in various sizes for use as catalysts methane dehydroaromatization (MDA), and the growth kinetics corresponding physicochemical properties of this core–shell investigated. Al-ZSM-5 was grown on silicalite-1 seeds at Si/Al ratios. Core–shell all size variations exhibited similar deactivation trends MDA reaction, with minor changes a...

Catalytic biomass conversion is often hindered by coking. Carbon compounds cover active surface and plug pores, causing catalyst deactivation. Material design at the nanoscale allows tailoring of the catalytic activity and stability. Here, we report a simple synthesis of nanosized ZSM-5 materials by using a silicalite-1 seeding suspension. ZSM-5 crystals were grown from a deionized silica sourc...