As a precursor to making plastic bottles, polyester fibers and polyurethanes, ethylene oxide (EO) is a highly utilized intermediate in the modern chemical industry. Industrial EO production includes passing ethylene and air or O2 over a silver-based catalyst at high temperatures (~250°C), resulting in significant losses of reactant and product to combustion thereby forming CO2 as a byproduct. The Center for Environmentally Beneficial Catalysis at the University of Kansas has developed a novel method for EO production involving gas-expanded liquids in metal-substituted, mesoporous silica matrices, which operate at near-ambient temperatures and eliminate CO2 as a byproduct. By combining experimental data with classical molecular simulation, we are able to better understand and optimize this environmentally conscious alternative to EO production. In this work, we use Monte Carlo and molecular dynamics simulation to study the phase equilibrium and transport properties of the confined reaction media, which are difficult to measure directly. We validate our molecular models through direct comparison with bulk measurements, which show excellent agreement. Comparing results between bulk and mesopore systems over a range of pressures, we illustrate how phase equilibria and dynamic properties are altered under confinement.

Ethylene epoxidation in metal-substituted mesopore catalysts:  Multiscale insights from experiment and molecular simulation

249th National Meeting (2015)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.