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Modelling The Filling Of Methane In Heterogenous Pore Networks, Samuel Bonnevie
Modelling The Filling Of Methane In Heterogenous Pore Networks, Samuel Bonnevie
Honors College
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 …