Understanding the effect of flexibility on the applications of porous organic cages (POC)
Research about molecular simulations of gas adsorption in microporous materials with flexible host structures is still scarce in the literature. To date, the majority of GCMC simulations of the adsorption of guest molecules inside the host porous materials were reported with “rigid host model”, which refers, the gas adsorption simulations were conducted in a crystalline porous organic cage (POC), with flexible host structure based on a hybrid GCMC/MD scheme. Considering that MD simulation is too short to capture the full diffusion of guest molecules into POC, GCMC adsorption simulation is the key to understand the thermodynamic adsorption equilibrium of guest molecules in POC. This presentation will show that, with the inclusion of flexibility of host structure, it is possible to adopt the generic host-guest force field to simulate the adsorption of gases molecules in POC.
Siyuan Yang (PhD Student)
Catalytic materials for upgrading biomass fast pyrolysis vapors to valuable chemicals
The role of calcium oxide as a catalyst in the pyrolysis of oakwood at a variant amount was investigated. The pyrolysis products of oakwood were investigated to determine effect of CaO at different layer ratios in a Py-GC/MS at 500oC. It was found that upon the addition of CaO, the relative area percentage of ketones increased, while that of acidic compounds, ether and furfurals decreased. Acetic acid was found to be the primary affected compound, which through the ketonization process transformed into acetone, CO2 and water. Furfural and 2,3-epoxybutane were found to be converted into other ketonic compounds. In this seminar, the catalytic activity of CaO, CaO based composites and reutilization of CaO after catalytic reactions will be presented.
Gupta Jyoti (PhD Student)