Chemistry, Chemical Engineering
Brian Frederick, François Amar
William DeSistso, Melissa Ladenheim, Thomas Schwartz
In the field of heterogeneous catalysis, there is great interest in the transport properties of ordered mesoporous materials such as SBA-15, but inverting quasi-elastic neutron scattering data for materials with a distribution of pore sizes such as SBA-15is an ill-posed problem. This project aimed to generate an idealized model of methane adsorption in the pores of SBA-15so that in the future, molecular dynamics simulations can be used to study diffusion.By sampling over a canonical ensemble using the Metropolis Monte Carlo Method and using Widom’s insertion method alongside Vaitheeswaran and Rasaiah’s insertion/removal method to calculate the chemical potential, isotherms comparable to those generated by methane porosimetry measurements can be produced. Plots of chemical potential vs. number of molecules were used to show that the simulation data is reproducible to 2% relative standard deviation, as well as to build an understanding of the mechanism of pore filling and how it is affected by simulation conditions.
Bonnevie, Samuel, "Modelling the Filling of Methane in Heterogenous Pore Networks" (2021). Honors College. 647.